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 3e1k_1_K DATA FIRST_RESID 14 DATA SEQUENCE SSRPIRVGFV GLTSGKSWVA KTHFLAIQQL SSQFQIVALY NPTLKSSLQT DATA SEQUENCE IEQLQLKHAT GFDSLESFAQ YKDIDMIVVS VKVPEHYEVV KNILEHSSQN DATA SEQUENCE LNLRYLYVEW ALAASVQQAE ELYSISQQRA NLQTIICLQG RKSPYIVRAK DATA SEQUENCE ELISEGCIGD INSIEISGNG GWYGYERPMR SPEYLYDIES GVNLISNSFG DATA SEQUENCE HTIDVLQYIT GSYFQKINAM ISNNIPTQFL LDENGKRTKE TISKTCPDHL DATA SEQUENCE LFQGILENGK VPVSCSFKGG TPVKKLTKNL VIDIHGTKGD LKIEGDAGFV DATA SEQUENCE EISNLVLYFY GIKNGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEE DATA SEQUENCE QTMEVFHLRN YNSVVGNILR IYESIADYHF LXXXXXXXXX XXXXXXXXXK DATA SEQUENCE FDKQGFRFEG FPTFKDAIIL HRLIDAVFRS DKEEKTLDVS KIMI 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.667 174.600 0.111 0.000 1.055 14 S CA 0.000 58.240 58.200 0.066 0.000 1.107 14 S CB 0.000 63.210 63.200 0.017 0.000 0.593 15 S N 3.398 119.038 115.700 -0.100 0.000 3.965 15 S HA 0.547 5.017 4.470 -0.001 0.000 0.195 15 S C -0.096 174.332 174.600 -0.287 0.000 1.449 15 S CA -0.608 57.324 58.200 -0.447 0.000 0.965 15 S CB -0.964 62.032 63.200 -0.341 0.000 1.459 15 S HN 0.717 nan 8.310 nan 0.000 0.476 16 R N 0.738 121.226 120.500 -0.021 0.000 2.594 16 R HA 0.461 4.800 4.340 -0.001 0.000 0.265 16 R C -3.451 173.013 176.300 0.272 0.000 1.070 16 R CA -1.970 54.176 56.100 0.076 0.000 0.909 16 R CB -0.404 29.906 30.300 0.017 0.000 1.243 16 R HN 0.103 nan 8.270 nan 0.000 0.455 17 P HA -0.150 nan 4.420 nan 0.000 0.265 17 P C 0.025 177.281 177.300 -0.073 0.000 1.151 17 P CA 0.469 63.610 63.100 0.069 0.000 0.755 17 P CB 0.331 32.036 31.700 0.010 0.000 0.756 18 I N 3.183 123.541 120.570 -0.353 0.000 2.882 18 I HA 0.140 4.309 4.170 -0.001 0.000 0.286 18 I C 1.159 177.164 176.117 -0.187 0.000 1.139 18 I CA -0.123 60.902 61.300 -0.458 0.000 1.379 18 I CB 0.315 37.768 38.000 -0.910 0.000 1.410 18 I HN 0.300 nan 8.210 nan 0.000 0.594 19 R N 4.250 124.682 120.500 -0.113 0.000 2.435 19 R HA 0.551 4.891 4.340 -0.001 0.000 0.308 19 R C -1.239 175.051 176.300 -0.018 0.000 0.975 19 R CA -0.718 55.361 56.100 -0.035 0.000 0.867 19 R CB 1.297 31.549 30.300 -0.081 0.000 1.171 19 R HN 0.285 nan 8.270 nan 0.000 0.470 20 V N 1.259 121.201 119.914 0.046 0.000 2.686 20 V HA 0.563 4.682 4.120 -0.001 0.000 0.295 20 V C 0.904 176.979 176.094 -0.031 0.000 1.057 20 V CA -0.638 61.633 62.300 -0.049 0.000 1.012 20 V CB 1.620 33.357 31.823 -0.143 0.000 1.006 20 V HN 0.914 nan 8.190 nan 0.000 0.477 21 G N 2.013 110.765 108.800 -0.081 0.000 2.478 21 G HA2 0.651 4.610 3.960 -0.001 0.000 0.317 21 G HA3 0.651 4.610 3.960 -0.001 0.000 0.317 21 G C -1.395 173.663 174.900 0.263 0.000 1.259 21 G CA -0.338 44.840 45.100 0.129 0.000 0.933 21 G HN 0.474 nan 8.290 nan 0.000 0.478 22 F N 2.167 122.431 119.950 0.523 0.000 2.449 22 F HA 0.447 4.974 4.527 -0.001 0.000 0.342 22 F C 0.012 175.874 175.800 0.104 0.000 1.127 22 F CA -0.805 57.361 58.000 0.278 0.000 0.975 22 F CB 2.571 41.683 39.000 0.187 0.000 1.146 22 F HN 0.193 nan 8.300 nan 0.000 0.444 23 V N 3.761 123.865 119.914 0.316 0.000 2.328 23 V HA 0.589 4.708 4.120 -0.001 0.000 0.278 23 V C 0.264 176.468 176.094 0.184 0.000 1.021 23 V CA 0.058 62.416 62.300 0.096 0.000 0.838 23 V CB 1.020 32.820 31.823 -0.038 0.000 0.999 23 V HN 0.965 nan 8.190 nan 0.000 0.447 24 G N 5.107 113.990 108.800 0.138 0.000 2.181 24 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.152 24 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.152 24 G C -0.559 174.354 174.900 0.023 0.000 1.026 24 G CA -0.260 44.897 45.100 0.095 0.000 0.699 24 G HN 0.670 nan 8.290 nan 0.000 0.497 25 L N 2.254 123.476 121.223 -0.001 0.000 2.353 25 L HA 0.614 4.954 4.340 -0.001 0.000 0.269 25 L C 1.572 178.400 176.870 -0.070 0.000 1.085 25 L CA 0.660 55.436 54.840 -0.107 0.000 0.938 25 L CB 0.066 42.031 42.059 -0.157 0.000 1.312 25 L HN 0.154 nan 8.230 nan 0.000 0.429 26 T N 0.771 115.290 114.554 -0.059 0.000 2.595 26 T HA -0.026 4.323 4.350 -0.001 0.000 0.264 26 T C 0.734 175.393 174.700 -0.068 0.000 1.058 26 T CA 1.562 63.634 62.100 -0.046 0.000 1.166 26 T CB -0.041 68.815 68.868 -0.020 0.000 0.863 26 T HN 0.749 nan 8.240 nan 0.000 0.415 27 S N -1.601 114.046 115.700 -0.088 0.000 2.714 27 S HA 0.507 4.977 4.470 -0.001 0.000 0.280 27 S C 1.133 175.648 174.600 -0.141 0.000 1.200 27 S CA -0.147 57.992 58.200 -0.102 0.000 0.900 27 S CB 0.901 64.058 63.200 -0.073 0.000 1.235 27 S HN 0.276 nan 8.310 nan 0.000 0.512 28 G N -0.048 108.666 108.800 -0.144 0.000 2.708 28 G HA2 0.130 4.089 3.960 -0.001 0.000 0.210 28 G HA3 0.130 4.089 3.960 -0.001 0.000 0.210 28 G C 0.419 175.242 174.900 -0.128 0.000 1.141 28 G CA 0.264 45.258 45.100 -0.177 0.000 0.788 28 G HN 0.618 nan 8.290 nan 0.000 0.531 29 K N 0.668 121.016 120.400 -0.087 0.000 3.165 29 K HA 0.188 4.508 4.320 -0.001 0.000 0.206 29 K C -0.246 176.342 176.600 -0.020 0.000 1.123 29 K CA -0.236 56.022 56.287 -0.049 0.000 0.978 29 K CB 1.049 33.529 32.500 -0.034 0.000 0.749 29 K HN 0.231 nan 8.250 nan 0.000 0.454 30 S N -1.130 114.551 115.700 -0.030 0.000 2.565 30 S HA 0.188 4.657 4.470 -0.001 0.000 0.290 30 S C 1.094 175.750 174.600 0.093 0.000 1.150 30 S CA -1.040 57.176 58.200 0.026 0.000 1.058 30 S CB 1.101 64.293 63.200 -0.013 0.000 1.032 30 S HN 0.565 nan 8.310 nan 0.000 0.510 31 W N 2.231 123.500 121.300 -0.051 0.000 2.272 31 W HA -0.332 4.327 4.660 -0.001 0.000 0.344 31 W C 1.212 177.724 176.519 -0.011 0.000 1.390 31 W CA 2.347 59.677 57.345 -0.024 0.000 1.331 31 W CB -0.780 28.673 29.460 -0.012 0.000 1.103 31 W HN 0.556 nan 8.180 nan 0.000 0.470 32 V N 1.294 121.099 119.914 -0.182 0.000 2.343 32 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 32 V C 2.665 178.560 176.094 -0.331 0.000 1.051 32 V CA 2.334 64.368 62.300 -0.443 0.000 1.036 32 V CB -1.658 29.944 31.823 -0.367 0.000 0.654 32 V HN 0.449 nan 8.190 nan 0.000 0.451 33 A N 0.414 123.095 122.820 -0.232 0.000 1.940 33 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 33 A C 2.059 179.577 177.584 -0.112 0.000 1.176 33 A CA 1.912 53.832 52.037 -0.194 0.000 0.631 33 A CB -0.352 18.520 19.000 -0.213 0.000 0.814 33 A HN 0.648 nan 8.150 nan 0.000 0.446 34 K N -0.578 119.736 120.400 -0.143 0.000 2.417 34 K HA 0.112 4.431 4.320 -0.001 0.000 0.196 34 K C 1.147 177.609 176.600 -0.229 0.000 1.023 34 K CA 0.889 57.103 56.287 -0.122 0.000 1.122 34 K CB 0.192 32.655 32.500 -0.061 0.000 0.850 34 K HN 0.669 nan 8.250 nan 0.000 0.521 35 T N -3.508 110.846 114.554 -0.333 0.000 3.422 35 T HA 0.023 4.372 4.350 -0.001 0.000 0.179 35 T C 1.553 176.067 174.700 -0.310 0.000 0.946 35 T CA -0.362 61.491 62.100 -0.412 0.000 1.025 35 T CB -0.441 67.957 68.868 -0.782 0.000 1.298 35 T HN 0.054 nan 8.240 nan 0.000 0.312 36 H N 0.092 118.914 119.070 -0.414 0.000 2.321 36 H HA -0.090 4.466 4.556 -0.001 0.000 0.295 36 H C 2.105 177.255 175.328 -0.296 0.000 1.102 36 H CA 2.152 58.002 56.048 -0.329 0.000 1.266 36 H CB -0.384 29.324 29.762 -0.090 0.000 1.363 36 H HN 0.341 nan 8.280 nan 0.000 0.492 37 F N 1.776 121.593 119.950 -0.223 0.000 2.115 37 F HA -0.229 4.298 4.527 -0.001 0.000 0.300 37 F C 2.136 177.831 175.800 -0.176 0.000 1.092 37 F CA 1.346 59.240 58.000 -0.176 0.000 1.245 37 F CB -0.430 38.464 39.000 -0.177 0.000 0.995 37 F HN -0.040 nan 8.300 nan 0.000 0.481 38 L N -0.543 120.543 121.223 -0.229 0.000 2.418 38 L HA 0.089 4.429 4.340 -0.001 0.000 0.218 38 L C 2.549 179.209 176.870 -0.348 0.000 1.125 38 L CA 0.846 55.507 54.840 -0.298 0.000 0.835 38 L CB -1.153 40.811 42.059 -0.159 0.000 0.953 38 L HN 0.144 nan 8.230 nan 0.000 0.454 39 A N 0.106 122.652 122.820 -0.457 0.000 1.968 39 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 39 A C 2.178 179.389 177.584 -0.622 0.000 1.169 39 A CA 1.128 52.808 52.037 -0.594 0.000 0.638 39 A CB -0.419 18.022 19.000 -0.931 0.000 0.812 39 A HN 0.344 nan 8.150 nan 0.000 0.446 40 I N -0.805 119.408 120.570 -0.595 0.000 3.578 40 I HA -0.078 4.092 4.170 -0.001 0.000 0.295 40 I C 2.130 178.079 176.117 -0.281 0.000 1.280 40 I CA 0.644 61.704 61.300 -0.401 0.000 1.347 40 I CB -0.229 37.621 38.000 -0.249 0.000 1.051 40 I HN 0.481 nan 8.210 nan 0.000 0.460 41 Q N 0.055 119.631 119.800 -0.372 0.000 2.402 41 Q HA -0.041 4.299 4.340 -0.001 0.000 0.206 41 Q C 1.745 177.651 176.000 -0.157 0.000 0.919 41 Q CA 0.483 56.099 55.803 -0.312 0.000 0.923 41 Q CB 0.480 28.972 28.738 -0.410 0.000 1.048 41 Q HN 0.533 nan 8.270 nan 0.000 0.515 42 Q N -0.361 119.351 119.800 -0.146 0.000 2.354 42 Q HA 0.099 4.438 4.340 -0.001 0.000 0.203 42 Q C 0.783 176.778 176.000 -0.008 0.000 0.933 42 Q CA 0.457 56.217 55.803 -0.071 0.000 0.901 42 Q CB 0.630 29.319 28.738 -0.083 0.000 1.007 42 Q HN 0.247 nan 8.270 nan 0.000 0.495 43 L N 0.828 122.052 121.223 0.002 0.000 2.984 43 L HA 0.165 4.504 4.340 -0.001 0.000 0.246 43 L C 1.263 178.251 176.870 0.197 0.000 1.268 43 L CA -0.172 54.761 54.840 0.154 0.000 1.054 43 L CB 0.236 42.437 42.059 0.235 0.000 1.393 43 L HN 0.169 nan 8.230 nan 0.000 0.532 44 S N -1.421 114.332 115.700 0.089 0.000 2.400 44 S HA -0.197 4.272 4.470 -0.001 0.000 0.232 44 S C 2.088 176.762 174.600 0.123 0.000 1.025 44 S CA 1.479 59.733 58.200 0.091 0.000 0.993 44 S CB -0.327 62.896 63.200 0.038 0.000 0.808 44 S HN 0.541 nan 8.310 nan 0.000 0.478 45 S N 2.937 118.708 115.700 0.118 0.000 2.365 45 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 45 S C 2.049 176.741 174.600 0.154 0.000 1.039 45 S CA 1.627 59.892 58.200 0.108 0.000 1.033 45 S CB -0.512 62.747 63.200 0.097 0.000 0.887 45 S HN 0.824 nan 8.310 nan 0.000 0.447 46 Q N -0.648 119.291 119.800 0.231 0.000 2.396 46 Q HA 0.300 4.639 4.340 -0.001 0.000 0.220 46 Q C -0.417 175.495 176.000 -0.147 0.000 0.900 46 Q CA 0.222 56.160 55.803 0.224 0.000 0.925 46 Q CB 0.189 29.073 28.738 0.242 0.000 1.065 46 Q HN 0.455 nan 8.270 nan 0.000 0.535 47 F N 1.140 121.139 119.950 0.082 0.000 2.450 47 F HA 0.490 5.016 4.527 -0.001 0.000 0.332 47 F C -0.130 175.699 175.800 0.048 0.000 1.093 47 F CA -0.825 57.198 58.000 0.039 0.000 1.003 47 F CB 1.799 40.829 39.000 0.049 0.000 1.151 47 F HN -0.162 nan 8.300 nan 0.000 0.474 48 Q N 2.494 122.428 119.800 0.223 0.000 2.289 48 Q HA 0.545 4.885 4.340 -0.001 0.000 0.270 48 Q C -1.558 174.567 176.000 0.210 0.000 1.038 48 Q CA -0.476 55.432 55.803 0.175 0.000 0.812 48 Q CB 2.113 30.882 28.738 0.052 0.000 1.300 48 Q HN 0.652 nan 8.270 nan 0.000 0.427 49 I N 4.132 124.866 120.570 0.273 0.000 2.325 49 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 49 I C 0.277 176.582 176.117 0.312 0.000 1.019 49 I CA -0.260 61.231 61.300 0.318 0.000 1.302 49 I CB 1.482 39.743 38.000 0.436 0.000 1.401 49 I HN 0.546 nan 8.210 nan 0.000 0.485 50 V N 5.743 125.825 119.914 0.279 0.000 3.604 50 V HA 0.390 4.509 4.120 -0.001 0.000 0.277 50 V C 0.404 176.765 176.094 0.446 0.000 1.399 50 V CA 0.252 62.738 62.300 0.311 0.000 1.034 50 V CB 0.798 32.721 31.823 0.167 0.000 0.824 50 V HN 0.826 nan 8.190 nan 0.000 0.439 51 A N 0.334 123.415 122.820 0.435 0.000 2.512 51 A HA 0.636 4.956 4.320 -0.001 0.000 0.294 51 A C -1.375 176.597 177.584 0.647 0.000 1.054 51 A CA -0.290 52.081 52.037 0.556 0.000 0.756 51 A CB 1.142 20.449 19.000 0.511 0.000 1.293 51 A HN 0.118 nan 8.150 nan 0.000 0.395 52 L N 2.906 124.487 121.223 0.597 0.000 2.272 52 L HA 0.445 4.785 4.340 -0.001 0.000 0.289 52 L C -0.796 176.308 176.870 0.390 0.000 1.032 52 L CA -0.604 54.514 54.840 0.463 0.000 0.810 52 L CB 1.249 43.469 42.059 0.268 0.000 1.205 52 L HN 0.861 nan 8.230 nan 0.000 0.422 53 Y N 5.913 126.157 120.300 -0.092 0.000 2.361 53 Y HA 0.474 5.023 4.550 -0.001 0.000 0.332 53 Y C -0.489 175.333 175.900 -0.129 0.000 1.101 53 Y CA -0.504 57.417 58.100 -0.299 0.000 1.137 53 Y CB 1.199 39.079 38.460 -0.967 0.000 1.207 53 Y HN 0.538 nan 8.280 nan 0.000 0.463 54 N N 6.600 124.639 118.700 -1.101 0.000 2.846 54 N HA 0.087 4.826 4.740 -0.001 0.000 0.248 54 N C -2.565 172.371 175.510 -0.957 0.000 1.097 54 N CA -0.994 51.609 53.050 -0.744 0.000 1.013 54 N CB 2.499 40.820 38.487 -0.277 0.000 1.686 54 N HN 0.344 nan 8.380 nan 0.000 0.520 55 P HA -0.177 nan 4.420 nan 0.000 0.212 55 P C 0.514 177.689 177.300 -0.208 0.000 1.174 55 P CA 1.967 64.904 63.100 -0.272 0.000 0.934 55 P CB -0.580 31.086 31.700 -0.057 0.000 0.791 56 T N -2.477 111.987 114.554 -0.150 0.000 2.851 56 T HA 0.233 4.582 4.350 -0.001 0.000 0.298 56 T C 1.231 175.858 174.700 -0.121 0.000 0.977 56 T CA -0.565 61.471 62.100 -0.107 0.000 1.126 56 T CB 0.502 69.327 68.868 -0.071 0.000 0.916 56 T HN -0.141 nan 8.240 nan 0.000 0.529 57 L N 2.350 123.513 121.223 -0.099 0.000 2.191 57 L HA -0.012 4.327 4.340 -0.001 0.000 0.212 57 L C 2.837 179.661 176.870 -0.076 0.000 1.103 57 L CA 1.388 56.172 54.840 -0.093 0.000 0.769 57 L CB -0.363 41.648 42.059 -0.080 0.000 0.908 57 L HN 0.806 nan 8.230 nan 0.000 0.438 58 K N -0.293 120.067 120.400 -0.066 0.000 2.020 58 K HA -0.247 4.072 4.320 -0.001 0.000 0.212 58 K C 2.132 178.698 176.600 -0.056 0.000 1.050 58 K CA 2.159 58.413 56.287 -0.054 0.000 0.929 58 K CB -0.209 32.262 32.500 -0.047 0.000 0.714 58 K HN 0.500 nan 8.250 nan 0.000 0.443 59 S N 0.472 116.133 115.700 -0.066 0.000 2.370 59 S HA -0.129 4.341 4.470 -0.001 0.000 0.226 59 S C 2.179 176.741 174.600 -0.063 0.000 1.033 59 S CA 1.744 59.904 58.200 -0.067 0.000 1.011 59 S CB -0.415 62.739 63.200 -0.078 0.000 0.852 59 S HN 0.282 nan 8.310 nan 0.000 0.457 60 S N 2.673 118.334 115.700 -0.065 0.000 2.338 60 S HA 0.023 4.492 4.470 -0.001 0.000 0.218 60 S C 1.799 176.384 174.600 -0.024 0.000 1.032 60 S CA 1.237 59.417 58.200 -0.033 0.000 0.999 60 S CB -0.692 62.501 63.200 -0.012 0.000 0.905 60 S HN 0.285 nan 8.310 nan 0.000 0.439 61 L N 2.005 123.209 121.223 -0.032 0.000 2.089 61 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 61 L C 2.524 179.374 176.870 -0.033 0.000 1.079 61 L CA 1.632 56.455 54.840 -0.030 0.000 0.758 61 L CB -1.296 40.740 42.059 -0.038 0.000 0.891 61 L HN 0.386 nan 8.230 nan 0.000 0.433 62 Q N -0.730 119.046 119.800 -0.041 0.000 1.965 62 Q HA -0.189 4.150 4.340 -0.001 0.000 0.200 62 Q C 2.048 178.014 176.000 -0.055 0.000 0.981 62 Q CA 2.262 58.038 55.803 -0.046 0.000 0.834 62 Q CB -0.130 28.579 28.738 -0.049 0.000 0.900 62 Q HN 0.480 nan 8.270 nan 0.000 0.426 63 T N 1.617 116.131 114.554 -0.065 0.000 2.572 63 T HA -0.295 4.054 4.350 -0.001 0.000 0.258 63 T C 1.755 176.402 174.700 -0.089 0.000 1.154 63 T CA 2.268 64.313 62.100 -0.092 0.000 1.157 63 T CB -0.669 68.152 68.868 -0.078 0.000 0.856 63 T HN 0.318 nan 8.240 nan 0.000 0.443 64 I N 1.321 121.864 120.570 -0.045 0.000 2.194 64 I HA -0.252 3.917 4.170 -0.001 0.000 0.246 64 I C 2.680 178.780 176.117 -0.028 0.000 1.093 64 I CA 1.993 63.281 61.300 -0.020 0.000 1.355 64 I CB -0.423 37.584 38.000 0.010 0.000 1.046 64 I HN 0.453 nan 8.210 nan 0.000 0.413 65 E N 0.559 120.739 120.200 -0.034 0.000 2.107 65 E HA -0.257 4.093 4.350 -0.001 0.000 0.191 65 E C 2.118 178.694 176.600 -0.041 0.000 0.982 65 E CA 1.309 57.691 56.400 -0.030 0.000 0.809 65 E CB -0.413 29.270 29.700 -0.028 0.000 0.756 65 E HN 0.489 nan 8.360 nan 0.000 0.459 66 Q N -0.696 119.067 119.800 -0.061 0.000 2.079 66 Q HA -0.049 4.290 4.340 -0.001 0.000 0.200 66 Q C 1.652 177.595 176.000 -0.095 0.000 0.974 66 Q CA 1.108 56.867 55.803 -0.074 0.000 0.840 66 Q CB 0.077 28.762 28.738 -0.089 0.000 0.898 66 Q HN 0.320 nan 8.270 nan 0.000 0.430 67 L N 0.350 121.486 121.223 -0.144 0.000 2.418 67 L HA -0.003 4.336 4.340 -0.001 0.000 0.218 67 L C 0.289 177.143 176.870 -0.028 0.000 1.125 67 L CA 1.048 55.766 54.840 -0.204 0.000 0.835 67 L CB 0.052 41.839 42.059 -0.453 0.000 0.953 67 L HN 0.207 nan 8.230 nan 0.000 0.454 68 Q N -0.294 119.499 119.800 -0.011 0.000 2.481 68 Q HA -0.185 4.155 4.340 -0.001 0.000 0.283 68 Q C -0.302 175.736 176.000 0.064 0.000 1.292 68 Q CA 0.495 56.314 55.803 0.026 0.000 0.819 68 Q CB -2.282 26.481 28.738 0.042 0.000 1.202 68 Q HN 0.342 nan 8.270 nan 0.000 0.446 69 L N 0.835 122.098 121.223 0.068 0.000 2.515 69 L HA 0.014 4.354 4.340 -0.001 0.000 0.281 69 L C 1.701 178.602 176.870 0.051 0.000 1.131 69 L CA 0.114 55.029 54.840 0.124 0.000 0.905 69 L CB 0.268 42.419 42.059 0.152 0.000 1.246 69 L HN 0.043 nan 8.230 nan 0.000 0.463 70 K N 0.893 121.280 120.400 -0.021 0.000 2.057 70 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 70 K C 1.660 178.059 176.600 -0.334 0.000 1.050 70 K CA 1.270 57.415 56.287 -0.237 0.000 0.935 70 K CB 0.083 32.334 32.500 -0.414 0.000 0.715 70 K HN 0.551 nan 8.250 nan 0.000 0.439 71 H N -0.755 118.390 119.070 0.124 0.000 2.539 71 H HA 0.277 4.833 4.556 -0.001 0.000 0.267 71 H C 0.111 175.545 175.328 0.176 0.000 0.982 71 H CA 0.290 56.421 56.048 0.137 0.000 1.146 71 H CB -0.018 29.823 29.762 0.131 0.000 1.382 71 H HN 0.108 nan 8.280 nan 0.000 0.577 72 A N 1.079 124.036 122.820 0.229 0.000 2.351 72 A HA 0.426 4.745 4.320 -0.001 0.000 0.257 72 A C 0.135 177.827 177.584 0.181 0.000 1.087 72 A CA 0.094 52.279 52.037 0.247 0.000 0.798 72 A CB 0.530 19.679 19.000 0.248 0.000 1.033 72 A HN 0.188 nan 8.150 nan 0.000 0.488 73 T N 0.909 115.586 114.554 0.205 0.000 3.011 73 T HA 0.558 4.907 4.350 -0.001 0.000 0.303 73 T C 0.212 174.979 174.700 0.111 0.000 0.997 73 T CA 0.163 62.312 62.100 0.082 0.000 1.007 73 T CB 1.345 70.218 68.868 0.009 0.000 1.017 73 T HN 1.131 nan 8.240 nan 0.000 0.443 74 G N 1.892 110.701 108.800 0.015 0.000 2.476 74 G HA2 0.673 4.633 3.960 -0.001 0.000 0.286 74 G HA3 0.673 4.633 3.960 -0.001 0.000 0.286 74 G C -1.150 173.686 174.900 -0.106 0.000 1.177 74 G CA -0.280 44.872 45.100 0.087 0.000 0.870 74 G HN 0.487 nan 8.290 nan 0.000 0.528 75 F N -0.968 119.021 119.950 0.065 0.000 2.579 75 F HA 0.438 4.964 4.527 -0.001 0.000 0.324 75 F C 0.661 176.409 175.800 -0.087 0.000 1.058 75 F CA -0.993 57.055 58.000 0.080 0.000 0.944 75 F CB 2.605 41.816 39.000 0.352 0.000 1.245 75 F HN 0.412 nan 8.300 nan 0.000 0.477 76 D N -0.832 119.689 120.400 0.202 0.000 2.469 76 D HA 0.095 4.734 4.640 -0.001 0.000 0.240 76 D C 0.013 176.476 176.300 0.272 0.000 1.087 76 D CA 0.714 54.750 54.000 0.061 0.000 0.876 76 D CB 0.779 41.604 40.800 0.041 0.000 1.160 76 D HN 0.265 nan 8.370 nan 0.000 0.497 77 S N -0.156 115.798 115.700 0.422 0.000 2.537 77 S HA 0.367 4.836 4.470 -0.001 0.000 0.301 77 S C 0.651 175.488 174.600 0.396 0.000 1.092 77 S CA -0.585 57.827 58.200 0.353 0.000 1.048 77 S CB 1.312 64.622 63.200 0.183 0.000 1.053 77 S HN 0.003 nan 8.310 nan 0.000 0.501 78 L N 3.829 125.058 121.223 0.010 0.000 2.068 78 L HA 0.158 4.497 4.340 -0.001 0.000 0.204 78 L C 2.117 178.953 176.870 -0.056 0.000 1.076 78 L CA 1.820 56.488 54.840 -0.286 0.000 0.753 78 L CB -0.570 41.255 42.059 -0.390 0.000 0.910 78 L HN 0.820 nan 8.230 nan 0.000 0.439 79 E N -1.224 118.871 120.200 -0.175 0.000 2.118 79 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 79 E C 2.229 178.822 176.600 -0.011 0.000 0.992 79 E CA 1.441 57.688 56.400 -0.254 0.000 0.804 79 E CB -0.236 29.185 29.700 -0.464 0.000 0.741 79 E HN 0.356 nan 8.360 nan 0.000 0.458 80 S N 0.178 115.943 115.700 0.108 0.000 2.353 80 S HA -0.174 4.296 4.470 -0.001 0.000 0.222 80 S C 1.492 176.215 174.600 0.206 0.000 1.035 80 S CA 1.027 59.396 58.200 0.281 0.000 1.025 80 S CB -0.318 63.184 63.200 0.504 0.000 0.902 80 S HN 0.221 nan 8.310 nan 0.000 0.440 81 F N 2.235 122.085 119.950 -0.167 0.000 1.988 81 F HA -0.128 4.399 4.527 -0.001 0.000 0.296 81 F C 2.444 178.068 175.800 -0.293 0.000 1.178 81 F CA 1.368 59.007 58.000 -0.602 0.000 1.174 81 F CB -1.190 37.615 39.000 -0.326 0.000 0.963 81 F HN 0.190 nan 8.300 nan 0.000 0.489 82 A N -0.493 122.331 122.820 0.007 0.000 2.183 82 A HA -0.340 3.979 4.320 -0.001 0.000 0.224 82 A C 1.957 179.520 177.584 -0.035 0.000 1.169 82 A CA 2.420 54.453 52.037 -0.007 0.000 0.674 82 A CB -0.908 18.161 19.000 0.116 0.000 0.812 82 A HN 0.770 nan 8.150 nan 0.000 0.481 83 Q N -2.561 117.224 119.800 -0.024 0.000 2.200 83 Q HA 0.037 4.376 4.340 -0.001 0.000 0.197 83 Q C 0.166 176.209 176.000 0.072 0.000 0.953 83 Q CA -0.093 55.730 55.803 0.034 0.000 0.851 83 Q CB -0.041 28.744 28.738 0.078 0.000 0.938 83 Q HN 0.607 nan 8.270 nan 0.000 0.488 84 Y N 3.594 123.830 120.300 -0.107 0.000 2.771 84 Y HA -0.229 4.321 4.550 -0.001 0.000 0.393 84 Y C 0.709 176.556 175.900 -0.088 0.000 1.281 84 Y CA 0.367 58.428 58.100 -0.064 0.000 1.664 84 Y CB -0.090 38.259 38.460 -0.184 0.000 1.142 84 Y HN 0.032 nan 8.280 nan 0.000 0.510 85 K N 2.821 123.252 120.400 0.052 0.000 2.504 85 K HA -0.108 4.211 4.320 -0.001 0.000 0.195 85 K C 0.629 177.087 176.600 -0.237 0.000 1.036 85 K CA 0.962 57.203 56.287 -0.076 0.000 0.984 85 K CB 0.209 32.700 32.500 -0.015 0.000 0.788 85 K HN 0.539 nan 8.250 nan 0.000 0.488 86 D N 0.623 120.685 120.400 -0.564 0.000 2.336 86 D HA 0.062 4.701 4.640 -0.001 0.000 0.229 86 D C -0.261 175.650 176.300 -0.647 0.000 1.061 86 D CA 0.504 54.056 54.000 -0.747 0.000 0.875 86 D CB 0.110 40.080 40.800 -1.383 0.000 0.904 86 D HN 0.129 nan 8.370 nan 0.000 0.525 87 I N 0.801 121.072 120.570 -0.500 0.000 2.330 87 I HA 0.127 4.297 4.170 -0.001 0.000 0.286 87 I C 0.629 176.630 176.117 -0.194 0.000 1.025 87 I CA -0.517 60.594 61.300 -0.316 0.000 1.197 87 I CB 1.786 39.608 38.000 -0.296 0.000 1.358 87 I HN -0.282 nan 8.210 nan 0.000 0.467 88 D N 5.433 125.748 120.400 -0.142 0.000 2.123 88 D HA -0.020 4.619 4.640 -0.001 0.000 0.200 88 D C 0.561 176.836 176.300 -0.043 0.000 0.976 88 D CA 1.462 55.407 54.000 -0.091 0.000 0.831 88 D CB 0.251 41.013 40.800 -0.064 0.000 0.974 88 D HN 0.522 nan 8.370 nan 0.000 0.469 89 M N -0.407 119.178 119.600 -0.025 0.000 2.324 89 M HA 0.450 4.929 4.480 -0.001 0.000 0.288 89 M C -1.908 174.370 176.300 -0.037 0.000 1.097 89 M CA -0.493 54.823 55.300 0.027 0.000 0.928 89 M CB 2.653 35.352 32.600 0.165 0.000 1.648 89 M HN -0.308 nan 8.290 nan 0.000 0.460 90 I N 4.267 124.831 120.570 -0.011 0.000 2.354 90 I HA 0.543 4.713 4.170 -0.001 0.000 0.292 90 I C -0.784 175.337 176.117 0.007 0.000 0.989 90 I CA -1.107 60.193 61.300 -0.000 0.000 1.188 90 I CB 1.949 40.000 38.000 0.086 0.000 1.342 90 I HN 0.564 nan 8.210 nan 0.000 0.457 91 V N 7.267 127.102 119.914 -0.132 0.000 2.427 91 V HA 0.336 4.455 4.120 -0.001 0.000 0.286 91 V C -0.061 176.121 176.094 0.147 0.000 1.034 91 V CA -0.655 61.628 62.300 -0.029 0.000 0.893 91 V CB 1.775 33.475 31.823 -0.204 0.000 0.982 91 V HN 0.387 nan 8.190 nan 0.000 0.452 92 V N 3.988 124.026 119.914 0.206 0.000 2.304 92 V HA 0.460 4.580 4.120 -0.001 0.000 0.278 92 V C 0.117 176.346 176.094 0.225 0.000 1.018 92 V CA -0.112 62.295 62.300 0.178 0.000 0.814 92 V CB 1.369 33.247 31.823 0.091 0.000 1.021 92 V HN 0.868 nan 8.190 nan 0.000 0.440 93 S N 5.336 121.179 115.700 0.237 0.000 2.718 93 S HA 0.805 5.275 4.470 -0.001 0.000 0.294 93 S C -0.834 173.902 174.600 0.226 0.000 1.157 93 S CA -0.334 58.028 58.200 0.269 0.000 1.121 93 S CB 0.941 64.251 63.200 0.183 0.000 1.015 93 S HN 1.202 nan 8.310 nan 0.000 0.479 94 V N 1.454 121.511 119.914 0.238 0.000 3.225 94 V HA 0.590 4.709 4.120 -0.001 0.000 0.293 94 V C -0.802 175.294 176.094 0.003 0.000 1.405 94 V CA -1.558 60.812 62.300 0.118 0.000 1.038 94 V CB 1.126 33.014 31.823 0.108 0.000 1.123 94 V HN 0.709 nan 8.190 nan 0.000 0.447 95 K N 1.286 121.606 120.400 -0.134 0.000 2.547 95 K HA 0.021 4.340 4.320 -0.001 0.000 0.275 95 K C 1.243 177.535 176.600 -0.513 0.000 1.001 95 K CA 0.791 56.874 56.287 -0.341 0.000 1.111 95 K CB 0.745 32.983 32.500 -0.437 0.000 0.832 95 K HN 0.725 nan 8.250 nan 0.000 0.485 96 V N 3.604 123.069 119.914 -0.749 0.000 2.688 96 V HA -0.170 3.950 4.120 -0.001 0.000 0.256 96 V C -1.182 174.731 176.094 -0.303 0.000 1.084 96 V CA 1.402 63.185 62.300 -0.861 0.000 1.103 96 V CB -1.085 30.410 31.823 -0.546 0.000 0.688 96 V HN 0.729 nan 8.190 nan 0.000 0.480 97 P HA -0.006 nan 4.420 nan 0.000 0.227 97 P C 1.407 178.661 177.300 -0.077 0.000 1.161 97 P CA 1.017 64.013 63.100 -0.172 0.000 0.788 97 P CB 0.148 31.699 31.700 -0.249 0.000 0.822 98 E N -2.465 117.686 120.200 -0.082 0.000 2.481 98 E HA 0.009 4.359 4.350 -0.001 0.000 0.198 98 E C 1.399 178.061 176.600 0.103 0.000 1.027 98 E CA -0.126 56.273 56.400 -0.002 0.000 0.900 98 E CB -0.152 29.524 29.700 -0.040 0.000 0.993 98 E HN 0.398 nan 8.360 nan 0.000 0.482 99 H N -1.107 117.946 119.070 -0.028 0.000 2.321 99 H HA -0.175 4.381 4.556 -0.001 0.000 0.300 99 H C 1.677 177.031 175.328 0.043 0.000 1.087 99 H CA 1.265 57.306 56.048 -0.012 0.000 1.319 99 H CB 0.237 29.971 29.762 -0.046 0.000 1.379 99 H HN 0.237 nan 8.280 nan 0.000 0.501 100 Y N 1.954 122.286 120.300 0.054 0.000 2.089 100 Y HA -0.237 4.312 4.550 -0.001 0.000 0.282 100 Y C 2.364 178.264 175.900 0.001 0.000 1.139 100 Y CA 1.329 59.430 58.100 0.002 0.000 1.123 100 Y CB -0.233 38.221 38.460 -0.009 0.000 0.980 100 Y HN 0.088 nan 8.280 nan 0.000 0.493 101 E N 0.226 120.458 120.200 0.055 0.000 2.063 101 E HA -0.281 4.069 4.350 -0.001 0.000 0.221 101 E C 2.347 178.890 176.600 -0.094 0.000 1.052 101 E CA 1.911 58.283 56.400 -0.046 0.000 0.891 101 E CB -1.235 28.474 29.700 0.015 0.000 0.792 101 E HN 0.380 nan 8.360 nan 0.000 0.482 102 V N 1.229 121.115 119.914 -0.047 0.000 2.227 102 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 102 V C 2.662 178.720 176.094 -0.061 0.000 1.046 102 V CA 2.463 64.726 62.300 -0.062 0.000 1.015 102 V CB -1.132 30.669 31.823 -0.037 0.000 0.648 102 V HN 0.101 nan 8.190 nan 0.000 0.460 103 V N -0.017 119.867 119.914 -0.050 0.000 2.233 103 V HA -0.416 3.704 4.120 -0.001 0.000 0.252 103 V C 2.411 178.479 176.094 -0.043 0.000 1.063 103 V CA 2.765 65.049 62.300 -0.027 0.000 1.032 103 V CB -0.870 30.933 31.823 -0.032 0.000 0.645 103 V HN 0.619 nan 8.190 nan 0.000 0.446 104 K N 0.271 120.595 120.400 -0.126 0.000 2.001 104 K HA -0.309 4.010 4.320 -0.001 0.000 0.223 104 K C 1.992 178.528 176.600 -0.107 0.000 1.055 104 K CA 2.624 58.808 56.287 -0.173 0.000 0.965 104 K CB -0.516 31.760 32.500 -0.372 0.000 0.730 104 K HN 0.654 nan 8.250 nan 0.000 0.449 105 N N 0.358 119.019 118.700 -0.065 0.000 2.021 105 N HA -0.236 4.504 4.740 -0.001 0.000 0.198 105 N C 2.063 177.665 175.510 0.153 0.000 1.041 105 N CA 1.925 55.028 53.050 0.089 0.000 0.862 105 N CB -0.447 38.161 38.487 0.202 0.000 1.048 105 N HN 0.193 nan 8.380 nan 0.000 0.427 106 I N 0.916 121.540 120.570 0.091 0.000 2.181 106 I HA -0.291 3.879 4.170 -0.001 0.000 0.247 106 I C 2.208 178.352 176.117 0.046 0.000 1.081 106 I CA 0.904 62.258 61.300 0.091 0.000 1.340 106 I CB -0.240 37.802 38.000 0.070 0.000 1.036 106 I HN 0.202 nan 8.210 nan 0.000 0.417 107 L N 0.716 121.936 121.223 -0.006 0.000 1.994 107 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 107 L C 2.619 179.438 176.870 -0.085 0.000 1.071 107 L CA 2.136 56.952 54.840 -0.039 0.000 0.745 107 L CB -1.164 40.867 42.059 -0.046 0.000 0.892 107 L HN 0.460 nan 8.230 nan 0.000 0.431 108 E N -2.548 117.547 120.200 -0.175 0.000 2.285 108 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 108 E C 1.480 177.881 176.600 -0.332 0.000 0.997 108 E CA 0.932 57.163 56.400 -0.282 0.000 0.845 108 E CB -0.404 29.051 29.700 -0.409 0.000 0.782 108 E HN 0.593 nan 8.360 nan 0.000 0.491 109 H N 0.441 119.497 119.070 -0.022 0.000 2.539 109 H HA 0.152 4.707 4.556 -0.001 0.000 0.267 109 H C 1.087 176.407 175.328 -0.012 0.000 0.982 109 H CA 0.800 56.840 56.048 -0.012 0.000 1.146 109 H CB 0.590 30.348 29.762 -0.007 0.000 1.382 109 H HN 0.234 nan 8.280 nan 0.000 0.577 110 S N -1.509 114.223 115.700 0.054 0.000 2.666 110 S HA 0.048 4.518 4.470 -0.001 0.000 0.239 110 S C 1.558 176.151 174.600 -0.011 0.000 1.031 110 S CA -0.091 58.118 58.200 0.016 0.000 1.015 110 S CB 0.360 63.559 63.200 -0.002 0.000 0.981 110 S HN 0.180 nan 8.310 nan 0.000 0.547 111 S N 2.718 118.407 115.700 -0.019 0.000 2.402 111 S HA -0.215 4.255 4.470 -0.001 0.000 0.233 111 S C 1.819 176.406 174.600 -0.021 0.000 1.030 111 S CA 1.426 59.609 58.200 -0.029 0.000 1.003 111 S CB -0.454 62.724 63.200 -0.037 0.000 0.813 111 S HN 0.654 nan 8.310 nan 0.000 0.477 112 Q N 0.878 120.673 119.800 -0.008 0.000 2.137 112 Q HA 0.094 4.433 4.340 -0.001 0.000 0.198 112 Q C 0.718 176.712 176.000 -0.010 0.000 0.960 112 Q CA 0.191 55.992 55.803 -0.004 0.000 0.847 112 Q CB -0.148 28.597 28.738 0.012 0.000 0.915 112 Q HN 0.423 nan 8.270 nan 0.000 0.448 113 N N 0.562 119.254 118.700 -0.014 0.000 2.483 113 N HA -0.011 4.728 4.740 -0.001 0.000 0.264 113 N C -0.127 175.356 175.510 -0.045 0.000 1.197 113 N CA 0.424 53.457 53.050 -0.030 0.000 0.927 113 N CB 0.803 39.266 38.487 -0.041 0.000 1.065 113 N HN 0.057 nan 8.380 nan 0.000 0.461 114 L N 2.365 123.558 121.223 -0.051 0.000 2.920 114 L HA 0.278 4.617 4.340 -0.001 0.000 0.257 114 L C 1.172 177.997 176.870 -0.074 0.000 1.150 114 L CA -0.104 54.701 54.840 -0.059 0.000 0.959 114 L CB 0.105 42.136 42.059 -0.046 0.000 1.321 114 L HN 0.514 nan 8.230 nan 0.000 0.555 115 N N 0.663 119.315 118.700 -0.081 0.000 2.415 115 N HA 0.008 4.748 4.740 -0.001 0.000 0.176 115 N C 0.932 176.374 175.510 -0.114 0.000 1.042 115 N CA 0.062 53.059 53.050 -0.090 0.000 0.902 115 N CB 0.104 38.539 38.487 -0.087 0.000 0.986 115 N HN 0.238 nan 8.380 nan 0.000 0.447 116 L N 0.955 122.109 121.223 -0.115 0.000 2.584 116 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 116 L C 1.151 177.929 176.870 -0.152 0.000 1.195 116 L CA 0.178 54.947 54.840 -0.118 0.000 0.920 116 L CB 0.640 42.640 42.059 -0.098 0.000 1.173 116 L HN -0.131 nan 8.230 nan 0.000 0.489 117 R N 3.036 123.396 120.500 -0.234 0.000 2.350 117 R HA 0.320 4.659 4.340 -0.001 0.000 0.199 117 R C -0.790 175.152 176.300 -0.597 0.000 0.876 117 R CA 0.030 55.856 56.100 -0.458 0.000 1.062 117 R CB 0.404 30.344 30.300 -0.600 0.000 1.263 117 R HN 0.722 nan 8.270 nan 0.000 0.641 118 Y N -0.106 120.163 120.300 -0.052 0.000 2.376 118 Y HA 0.503 5.052 4.550 -0.001 0.000 0.340 118 Y C -1.016 174.844 175.900 -0.067 0.000 0.965 118 Y CA -1.216 56.842 58.100 -0.070 0.000 1.078 118 Y CB 1.957 40.361 38.460 -0.094 0.000 1.193 118 Y HN -0.156 nan 8.280 nan 0.000 0.452 119 L N 4.501 125.768 121.223 0.073 0.000 2.353 119 L HA 0.443 4.783 4.340 -0.001 0.000 0.270 119 L C -1.439 175.510 176.870 0.131 0.000 1.003 119 L CA -0.523 54.358 54.840 0.068 0.000 0.862 119 L CB 0.301 42.361 42.059 0.000 0.000 1.221 119 L HN 0.685 nan 8.230 nan 0.000 0.430 120 Y N 4.113 124.429 120.300 0.027 0.000 2.299 120 Y HA 0.689 5.238 4.550 -0.001 0.000 0.326 120 Y C -0.507 175.485 175.900 0.153 0.000 1.164 120 Y CA -0.028 58.110 58.100 0.063 0.000 1.234 120 Y CB 1.219 39.650 38.460 -0.048 0.000 1.219 120 Y HN 0.363 nan 8.280 nan 0.000 0.497 121 V N 4.221 124.304 119.914 0.283 0.000 3.188 121 V HA 0.293 4.412 4.120 -0.001 0.000 0.305 121 V C -1.162 175.046 176.094 0.190 0.000 1.232 121 V CA -1.247 61.178 62.300 0.208 0.000 1.043 121 V CB 2.379 34.194 31.823 -0.014 0.000 1.068 121 V HN 0.759 nan 8.190 nan 0.000 0.439 122 E N 0.664 121.013 120.200 0.248 0.000 2.232 122 E HA 0.264 4.613 4.350 -0.001 0.000 0.264 122 E C -1.127 175.667 176.600 0.323 0.000 0.973 122 E CA -0.663 55.959 56.400 0.370 0.000 0.849 122 E CB 2.010 32.020 29.700 0.517 0.000 1.198 122 E HN 0.707 nan 8.360 nan 0.000 0.407 123 W N 1.590 123.020 121.300 0.217 0.000 2.368 123 W HA 0.322 4.982 4.660 -0.001 0.000 0.316 123 W C -0.745 175.902 176.519 0.212 0.000 1.375 123 W CA -0.445 56.969 57.345 0.116 0.000 1.261 123 W CB 0.580 29.977 29.460 -0.105 0.000 1.298 123 W HN 0.486 nan 8.180 nan 0.000 0.539 124 A N 6.060 128.324 122.820 -0.927 0.000 2.327 124 A HA 0.202 4.521 4.320 -0.001 0.000 0.283 124 A C 0.563 177.841 177.584 -0.511 0.000 1.127 124 A CA -0.609 50.363 52.037 -1.775 0.000 0.810 124 A CB 1.276 19.419 19.000 -1.428 0.000 1.066 124 A HN 0.864 nan 8.150 nan 0.000 0.492 125 L N 2.541 123.535 121.223 -0.382 0.000 1.976 125 L HA -0.062 4.278 4.340 -0.001 0.000 0.223 125 L C 1.269 178.009 176.870 -0.216 0.000 1.081 125 L CA 3.051 57.683 54.840 -0.346 0.000 0.784 125 L CB -0.536 41.214 42.059 -0.514 0.000 0.896 125 L HN 0.882 nan 8.230 nan 0.000 0.438 126 A N -2.866 119.847 122.820 -0.178 0.000 2.464 126 A HA 0.751 5.071 4.320 -0.001 0.000 0.268 126 A C 0.620 178.246 177.584 0.069 0.000 1.244 126 A CA -0.078 51.955 52.037 -0.006 0.000 0.871 126 A CB 0.574 19.509 19.000 -0.108 0.000 1.400 126 A HN 0.373 nan 8.150 nan 0.000 0.455 127 A N -0.953 121.881 122.820 0.023 0.000 2.348 127 A HA 0.569 4.889 4.320 -0.001 0.000 0.224 127 A C 0.766 178.324 177.584 -0.044 0.000 1.227 127 A CA 1.068 53.082 52.037 -0.039 0.000 0.885 127 A CB -0.302 18.648 19.000 -0.082 0.000 0.933 127 A HN 1.429 nan 8.150 nan 0.000 0.506 128 S N -2.063 113.634 115.700 -0.004 0.000 2.541 128 S HA 0.381 4.851 4.470 -0.001 0.000 0.271 128 S C 0.761 175.407 174.600 0.076 0.000 1.133 128 S CA 0.167 58.350 58.200 -0.028 0.000 0.876 128 S CB 1.424 64.553 63.200 -0.118 0.000 1.105 128 S HN 0.670 nan 8.310 nan 0.000 0.470 129 V N 4.195 124.192 119.914 0.138 0.000 2.219 129 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 129 V C 2.108 178.220 176.094 0.030 0.000 1.053 129 V CA 3.086 65.511 62.300 0.207 0.000 1.009 129 V CB -1.139 30.785 31.823 0.170 0.000 0.636 129 V HN 1.027 nan 8.190 nan 0.000 0.445 130 Q N -0.220 119.573 119.800 -0.011 0.000 2.007 130 Q HA -0.350 3.989 4.340 -0.001 0.000 0.214 130 Q C 2.336 178.272 176.000 -0.105 0.000 1.031 130 Q CA 3.146 58.917 55.803 -0.053 0.000 0.886 130 Q CB -0.662 28.027 28.738 -0.082 0.000 0.992 130 Q HN 0.729 nan 8.270 nan 0.000 0.415 131 Q N -0.752 118.905 119.800 -0.239 0.000 2.065 131 Q HA -0.329 4.010 4.340 -0.001 0.000 0.213 131 Q C 2.120 178.077 176.000 -0.070 0.000 1.012 131 Q CA 1.875 57.420 55.803 -0.430 0.000 0.876 131 Q CB -0.446 28.062 28.738 -0.384 0.000 0.954 131 Q HN 0.517 nan 8.270 nan 0.000 0.413 132 A N 0.513 123.266 122.820 -0.111 0.000 1.877 132 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 132 A C 1.902 179.463 177.584 -0.038 0.000 1.186 132 A CA 1.831 53.754 52.037 -0.189 0.000 0.620 132 A CB -0.625 17.974 19.000 -0.668 0.000 0.822 132 A HN 0.365 nan 8.150 nan 0.000 0.443 133 E N -0.101 120.099 120.200 0.000 0.000 2.065 133 E HA -0.250 4.100 4.350 -0.001 0.000 0.201 133 E C 1.933 178.613 176.600 0.133 0.000 1.016 133 E CA 1.921 58.376 56.400 0.092 0.000 0.818 133 E CB -0.269 29.468 29.700 0.061 0.000 0.749 133 E HN 0.743 nan 8.360 nan 0.000 0.453 134 E N -0.083 120.186 120.200 0.115 0.000 2.013 134 E HA -0.227 4.122 4.350 -0.001 0.000 0.202 134 E C 2.151 178.855 176.600 0.173 0.000 1.018 134 E CA 1.884 58.374 56.400 0.151 0.000 0.834 134 E CB -0.379 29.478 29.700 0.262 0.000 0.770 134 E HN 0.286 nan 8.360 nan 0.000 0.459 135 L N 0.204 121.557 121.223 0.216 0.000 2.151 135 L HA -0.266 4.073 4.340 -0.001 0.000 0.215 135 L C 2.662 179.705 176.870 0.289 0.000 1.084 135 L CA 1.510 56.463 54.840 0.189 0.000 0.764 135 L CB -0.939 41.208 42.059 0.146 0.000 0.891 135 L HN 0.374 nan 8.230 nan 0.000 0.435 136 Y N 1.636 122.002 120.300 0.111 0.000 2.114 136 Y HA -0.242 4.308 4.550 -0.001 0.000 0.284 136 Y C 2.983 178.930 175.900 0.078 0.000 1.119 136 Y CA 1.021 59.202 58.100 0.134 0.000 1.108 136 Y CB -0.954 37.556 38.460 0.083 0.000 0.995 136 Y HN 0.290 nan 8.280 nan 0.000 0.491 137 S N 0.705 116.388 115.700 -0.028 0.000 2.393 137 S HA -0.327 4.142 4.470 -0.001 0.000 0.234 137 S C 2.122 176.671 174.600 -0.085 0.000 1.064 137 S CA 2.226 60.323 58.200 -0.172 0.000 1.088 137 S CB -1.446 61.712 63.200 -0.071 0.000 0.939 137 S HN 0.538 nan 8.310 nan 0.000 0.448 138 I N 2.937 123.518 120.570 0.017 0.000 2.090 138 I HA -0.221 3.949 4.170 -0.001 0.000 0.236 138 I C 3.047 179.183 176.117 0.032 0.000 1.064 138 I CA 1.457 62.768 61.300 0.019 0.000 1.324 138 I CB -1.151 36.871 38.000 0.036 0.000 1.044 138 I HN 0.528 nan 8.210 nan 0.000 0.399 139 S N 0.845 116.613 115.700 0.113 0.000 2.393 139 S HA -0.416 4.053 4.470 -0.001 0.000 0.234 139 S C 1.956 176.575 174.600 0.032 0.000 1.064 139 S CA 2.113 60.359 58.200 0.076 0.000 1.088 139 S CB -1.080 62.216 63.200 0.159 0.000 0.939 139 S HN 0.501 nan 8.310 nan 0.000 0.448 140 Q N 0.654 120.474 119.800 0.033 0.000 2.142 140 Q HA -0.251 4.089 4.340 -0.001 0.000 0.213 140 Q C 2.511 178.492 176.000 -0.032 0.000 1.004 140 Q CA 2.193 57.978 55.803 -0.031 0.000 0.883 140 Q CB -0.310 28.331 28.738 -0.162 0.000 0.939 140 Q HN 0.695 nan 8.270 nan 0.000 0.413 141 Q N 0.206 119.983 119.800 -0.038 0.000 2.226 141 Q HA -0.092 4.247 4.340 -0.001 0.000 0.204 141 Q C 0.203 176.185 176.000 -0.031 0.000 0.975 141 Q CA 0.886 56.668 55.803 -0.035 0.000 0.866 141 Q CB -0.168 28.548 28.738 -0.037 0.000 0.915 141 Q HN 0.229 nan 8.270 nan 0.000 0.440 142 R N 1.441 121.922 120.500 -0.032 0.000 2.609 142 R HA 0.302 4.641 4.340 -0.001 0.000 0.271 142 R C 1.018 177.300 176.300 -0.030 0.000 1.403 142 R CA 0.367 56.444 56.100 -0.038 0.000 1.138 142 R CB -0.791 29.478 30.300 -0.051 0.000 1.142 142 R HN 0.163 nan 8.270 nan 0.000 0.559 143 A N 2.520 125.326 122.820 -0.023 0.000 1.948 143 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 143 A C 1.457 179.034 177.584 -0.011 0.000 1.177 143 A CA 1.500 53.530 52.037 -0.012 0.000 0.636 143 A CB -0.100 18.892 19.000 -0.013 0.000 0.815 143 A HN 0.449 nan 8.150 nan 0.000 0.449 144 N N -1.357 117.324 118.700 -0.031 0.000 2.336 144 N HA 0.151 4.890 4.740 -0.001 0.000 0.189 144 N C -0.256 175.206 175.510 -0.079 0.000 1.113 144 N CA 0.126 53.147 53.050 -0.048 0.000 0.858 144 N CB 0.123 38.571 38.487 -0.064 0.000 0.970 144 N HN 0.465 nan 8.380 nan 0.000 0.471 145 L N 1.181 122.363 121.223 -0.070 0.000 2.280 145 L HA 0.350 4.690 4.340 -0.001 0.000 0.287 145 L C -0.521 176.307 176.870 -0.070 0.000 1.023 145 L CA -0.486 54.294 54.840 -0.101 0.000 0.819 145 L CB 1.089 43.084 42.059 -0.106 0.000 1.212 145 L HN -0.139 nan 8.230 nan 0.000 0.420 146 Q N 3.104 122.883 119.800 -0.034 0.000 2.286 146 Q HA 0.346 4.685 4.340 -0.001 0.000 0.257 146 Q C -0.522 175.453 176.000 -0.042 0.000 0.941 146 Q CA -0.001 55.846 55.803 0.073 0.000 0.912 146 Q CB 1.330 30.258 28.738 0.316 0.000 1.192 146 Q HN 0.794 nan 8.270 nan 0.000 0.410 147 T N 0.628 115.063 114.554 -0.198 0.000 2.925 147 T HA 0.807 5.156 4.350 -0.001 0.000 0.285 147 T C 0.326 174.904 174.700 -0.203 0.000 1.021 147 T CA -0.722 61.016 62.100 -0.603 0.000 1.042 147 T CB 0.999 68.974 68.868 -1.488 0.000 1.037 147 T HN 0.432 nan 8.240 nan 0.000 0.481 148 I N 1.847 122.378 120.570 -0.066 0.000 2.500 148 I HA 0.409 4.578 4.170 -0.001 0.000 0.286 148 I C -0.868 175.182 176.117 -0.111 0.000 1.063 148 I CA -0.936 60.301 61.300 -0.104 0.000 1.062 148 I CB 1.712 39.392 38.000 -0.532 0.000 1.223 148 I HN 0.570 nan 8.210 nan 0.000 0.435 149 I N 5.398 125.974 120.570 0.009 0.000 2.499 149 I HA 0.277 4.447 4.170 -0.001 0.000 0.296 149 I C 0.067 176.115 176.117 -0.114 0.000 0.992 149 I CA 0.015 61.297 61.300 -0.030 0.000 1.297 149 I CB 1.444 39.481 38.000 0.061 0.000 1.410 149 I HN 0.756 nan 8.210 nan 0.000 0.507 150 C N 8.340 127.659 119.300 0.031 0.000 2.225 150 C HA 0.417 4.876 4.460 -0.001 0.000 0.437 150 C C 0.434 175.590 174.990 0.276 0.000 1.039 150 C CA -0.623 58.510 59.018 0.190 0.000 1.406 150 C CB -2.109 25.929 27.740 0.496 0.000 1.548 150 C HN 0.666 nan 8.230 nan 0.000 0.515 151 L N 5.600 126.897 121.223 0.124 0.000 3.029 151 L HA 0.145 4.484 4.340 -0.001 0.000 0.231 151 L C 2.383 179.321 176.870 0.114 0.000 1.327 151 L CA 0.042 54.922 54.840 0.066 0.000 1.166 151 L CB 0.001 41.963 42.059 -0.161 0.000 1.532 151 L HN 0.676 nan 8.230 nan 0.000 0.473 152 Q N -0.301 119.633 119.800 0.224 0.000 2.421 152 Q HA -0.254 4.085 4.340 -0.001 0.000 0.215 152 Q C 1.634 177.740 176.000 0.175 0.000 0.994 152 Q CA 1.724 57.651 55.803 0.206 0.000 0.909 152 Q CB -0.697 28.192 28.738 0.251 0.000 0.920 152 Q HN 0.592 nan 8.270 nan 0.000 0.451 153 G N 2.226 111.135 108.800 0.182 0.000 2.672 153 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.218 153 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.218 153 G C 1.462 176.417 174.900 0.091 0.000 1.238 153 G CA 1.570 46.759 45.100 0.149 0.000 0.791 153 G HN 0.528 nan 8.290 nan 0.000 0.606 154 R N 0.036 120.510 120.500 -0.044 0.000 2.244 154 R HA -0.076 4.263 4.340 -0.001 0.000 0.252 154 R C 1.938 178.244 176.300 0.010 0.000 1.177 154 R CA 1.273 57.275 56.100 -0.163 0.000 1.004 154 R CB -0.111 29.834 30.300 -0.591 0.000 0.873 154 R HN 0.190 nan 8.270 nan 0.000 0.469 155 K N 0.631 121.073 120.400 0.071 0.000 2.404 155 K HA 0.081 4.400 4.320 -0.001 0.000 0.194 155 K C 0.393 177.067 176.600 0.124 0.000 1.023 155 K CA 0.083 56.438 56.287 0.114 0.000 1.094 155 K CB 0.693 33.270 32.500 0.128 0.000 0.841 155 K HN -0.008 nan 8.250 nan 0.000 0.523 156 S N 2.429 118.215 115.700 0.144 0.000 2.465 156 S HA 0.103 4.572 4.470 -0.001 0.000 0.280 156 S C -1.729 172.873 174.600 0.004 0.000 1.232 156 S CA -1.292 56.990 58.200 0.136 0.000 1.066 156 S CB 0.925 64.273 63.200 0.246 0.000 0.929 156 S HN -0.084 nan 8.310 nan 0.000 0.494 157 P HA -0.210 nan 4.420 nan 0.000 0.222 157 P C 0.482 177.787 177.300 0.007 0.000 1.155 157 P CA 1.838 64.800 63.100 -0.231 0.000 0.890 157 P CB -0.156 31.215 31.700 -0.548 0.000 0.790 158 Y N -2.020 118.466 120.300 0.310 0.000 2.421 158 Y HA -0.116 4.434 4.550 -0.001 0.000 0.292 158 Y C 2.221 178.255 175.900 0.224 0.000 1.136 158 Y CA 0.113 58.413 58.100 0.334 0.000 1.255 158 Y CB -0.735 37.806 38.460 0.135 0.000 0.991 158 Y HN -0.038 nan 8.280 nan 0.000 0.552 159 I N -1.035 119.690 120.570 0.259 0.000 2.490 159 I HA -0.155 4.014 4.170 -0.001 0.000 0.234 159 I C 2.369 178.556 176.117 0.116 0.000 1.066 159 I CA 0.617 62.033 61.300 0.192 0.000 1.405 159 I CB -1.460 36.664 38.000 0.206 0.000 1.191 159 I HN -0.002 nan 8.210 nan 0.000 0.433 160 V N 1.696 121.676 119.914 0.109 0.000 2.265 160 V HA -0.384 3.736 4.120 -0.001 0.000 0.259 160 V C 2.758 178.867 176.094 0.026 0.000 1.084 160 V CA 2.707 65.051 62.300 0.073 0.000 1.076 160 V CB -1.157 30.717 31.823 0.085 0.000 0.680 160 V HN 0.382 nan 8.190 nan 0.000 0.452 161 R N 0.474 120.960 120.500 -0.023 0.000 2.091 161 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 161 R C 2.176 178.419 176.300 -0.095 0.000 1.136 161 R CA 1.940 57.947 56.100 -0.155 0.000 0.959 161 R CB -0.871 29.174 30.300 -0.425 0.000 0.856 161 R HN 0.547 nan 8.270 nan 0.000 0.437 162 A N 0.664 123.484 122.820 0.001 0.000 1.845 162 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 162 A C 2.104 179.656 177.584 -0.053 0.000 1.195 162 A CA 1.691 53.728 52.037 0.001 0.000 0.616 162 A CB -0.705 18.328 19.000 0.055 0.000 0.832 162 A HN 0.389 nan 8.150 nan 0.000 0.443 163 K N -0.290 120.072 120.400 -0.063 0.000 2.089 163 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 163 K C 1.961 178.571 176.600 0.017 0.000 1.048 163 K CA 2.070 58.284 56.287 -0.122 0.000 0.926 163 K CB -0.191 32.121 32.500 -0.314 0.000 0.714 163 K HN 0.665 nan 8.250 nan 0.000 0.448 164 E N 0.393 120.637 120.200 0.073 0.000 2.047 164 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 164 E C 2.112 178.668 176.600 -0.073 0.000 0.987 164 E CA 1.150 57.584 56.400 0.057 0.000 0.799 164 E CB -0.062 29.626 29.700 -0.020 0.000 0.752 164 E HN 0.248 nan 8.360 nan 0.000 0.449 165 L N 0.451 121.582 121.223 -0.155 0.000 2.079 165 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 165 L C 2.254 179.016 176.870 -0.180 0.000 1.081 165 L CA 0.824 55.506 54.840 -0.264 0.000 0.752 165 L CB -0.279 41.525 42.059 -0.424 0.000 0.896 165 L HN 0.169 nan 8.230 nan 0.000 0.433 166 I N -0.758 119.749 120.570 -0.106 0.000 2.141 166 I HA -0.277 3.893 4.170 -0.001 0.000 0.236 166 I C 2.747 178.826 176.117 -0.063 0.000 1.071 166 I CA 1.478 62.737 61.300 -0.068 0.000 1.345 166 I CB -0.419 37.536 38.000 -0.075 0.000 1.066 166 I HN 0.300 nan 8.210 nan 0.000 0.406 167 S N 1.264 116.932 115.700 -0.052 0.000 2.390 167 S HA -0.310 4.159 4.470 -0.001 0.000 0.234 167 S C 1.122 175.695 174.600 -0.046 0.000 1.063 167 S CA 1.797 59.978 58.200 -0.031 0.000 1.108 167 S CB -1.366 61.860 63.200 0.043 0.000 0.975 167 S HN 0.610 nan 8.310 nan 0.000 0.442 168 E N 2.117 122.280 120.200 -0.061 0.000 2.261 168 E HA 0.476 4.825 4.350 -0.001 0.000 0.308 168 E C 0.725 177.289 176.600 -0.061 0.000 1.400 168 E CA -0.037 56.323 56.400 -0.067 0.000 1.542 168 E CB -0.800 28.849 29.700 -0.084 0.000 1.369 168 E HN 0.583 nan 8.360 nan 0.000 0.493 169 G N 1.033 109.804 108.800 -0.048 0.000 2.379 169 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.281 169 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.281 169 G C 0.718 175.607 174.900 -0.019 0.000 0.855 169 G CA 0.323 45.403 45.100 -0.033 0.000 1.105 169 G HN 0.633 nan 8.290 nan 0.000 0.482 170 C N -0.819 118.467 119.300 -0.024 0.000 2.514 170 C HA 0.255 4.715 4.460 -0.001 0.000 0.271 170 C C 2.036 177.112 174.990 0.142 0.000 1.399 170 C CA 0.821 59.850 59.018 0.019 0.000 1.765 170 C CB -0.779 26.884 27.740 -0.130 0.000 1.893 170 C HN 0.868 nan 8.230 nan 0.000 0.531 171 I N -2.584 118.041 120.570 0.091 0.000 3.813 171 I HA 0.514 4.684 4.170 -0.001 0.000 0.323 171 I C 0.801 176.932 176.117 0.023 0.000 1.536 171 I CA 0.302 61.664 61.300 0.105 0.000 1.083 171 I CB -0.493 37.599 38.000 0.154 0.000 1.265 171 I HN 0.198 nan 8.210 nan 0.000 0.507 172 G N 1.657 110.459 108.800 0.003 0.000 2.601 172 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.252 172 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.252 172 G C -0.705 174.176 174.900 -0.031 0.000 1.294 172 G CA 0.176 45.264 45.100 -0.021 0.000 0.912 172 G HN 0.449 nan 8.290 nan 0.000 0.574 173 D N 0.240 120.615 120.400 -0.042 0.000 2.329 173 D HA 0.492 5.132 4.640 -0.001 0.000 0.246 173 D C 1.096 177.363 176.300 -0.055 0.000 1.111 173 D CA 0.010 53.982 54.000 -0.046 0.000 0.941 173 D CB 0.811 41.586 40.800 -0.042 0.000 1.169 173 D HN 0.458 nan 8.370 nan 0.000 0.441 174 I N 1.366 121.906 120.570 -0.050 0.000 2.612 174 I HA 0.091 4.260 4.170 -0.001 0.000 0.295 174 I C 1.528 177.621 176.117 -0.041 0.000 1.011 174 I CA -0.376 60.898 61.300 -0.043 0.000 1.326 174 I CB 1.058 39.039 38.000 -0.033 0.000 1.427 174 I HN 0.381 nan 8.210 nan 0.000 0.537 175 N N 1.998 120.676 118.700 -0.037 0.000 2.724 175 N HA 0.008 4.747 4.740 -0.001 0.000 0.226 175 N C 0.247 175.796 175.510 0.066 0.000 1.030 175 N CA 0.305 53.350 53.050 -0.008 0.000 1.038 175 N CB 1.120 39.570 38.487 -0.061 0.000 1.475 175 N HN 0.619 nan 8.380 nan 0.000 0.472 176 S N -0.240 115.540 115.700 0.134 0.000 2.627 176 S HA 0.698 5.167 4.470 -0.001 0.000 0.283 176 S C -1.273 173.407 174.600 0.133 0.000 1.127 176 S CA -0.711 57.568 58.200 0.131 0.000 0.863 176 S CB 1.285 64.571 63.200 0.143 0.000 1.121 176 S HN 0.191 nan 8.310 nan 0.000 0.479 177 I N 1.782 122.420 120.570 0.112 0.000 2.730 177 I HA 0.545 4.715 4.170 -0.001 0.000 0.298 177 I C -1.347 174.837 176.117 0.111 0.000 1.089 177 I CA -0.704 60.664 61.300 0.113 0.000 1.041 177 I CB 2.365 40.435 38.000 0.118 0.000 1.235 177 I HN 0.677 nan 8.210 nan 0.000 0.423 178 E N 5.856 126.116 120.200 0.099 0.000 2.307 178 E HA 0.591 4.941 4.350 -0.001 0.000 0.280 178 E C -1.443 175.200 176.600 0.072 0.000 0.900 178 E CA -0.445 56.006 56.400 0.085 0.000 0.790 178 E CB 2.608 32.341 29.700 0.054 0.000 1.261 178 E HN 0.354 nan 8.360 nan 0.000 0.405 179 I N 1.091 121.708 120.570 0.078 0.000 2.693 179 I HA 0.671 4.840 4.170 -0.001 0.000 0.303 179 I C -0.346 175.736 176.117 -0.058 0.000 1.025 179 I CA -0.851 60.470 61.300 0.034 0.000 1.086 179 I CB 2.218 40.282 38.000 0.106 0.000 1.268 179 I HN 0.340 nan 8.210 nan 0.000 0.440 180 S N 1.278 116.877 115.700 -0.169 0.000 2.536 180 S HA 0.854 5.324 4.470 -0.001 0.000 0.271 180 S C -0.666 173.632 174.600 -0.505 0.000 1.134 180 S CA -0.543 57.479 58.200 -0.297 0.000 0.897 180 S CB 1.983 65.082 63.200 -0.168 0.000 1.094 180 S HN 0.923 nan 8.310 nan 0.000 0.473 181 G N 1.834 110.148 108.800 -0.809 0.000 2.708 181 G HA2 0.659 4.618 3.960 -0.001 0.000 0.289 181 G HA3 0.659 4.618 3.960 -0.001 0.000 0.289 181 G C -1.866 172.790 174.900 -0.407 0.000 1.416 181 G CA -0.629 43.956 45.100 -0.858 0.000 0.829 181 G HN 0.580 nan 8.290 nan 0.000 0.480 182 N N -1.625 116.941 118.700 -0.223 0.000 2.336 182 N HA 0.510 5.249 4.740 -0.001 0.000 0.290 182 N C 0.995 176.375 175.510 -0.217 0.000 1.058 182 N CA 0.187 53.143 53.050 -0.157 0.000 0.865 182 N CB 2.121 40.488 38.487 -0.200 0.000 1.581 182 N HN 0.585 nan 8.380 nan 0.000 0.480 183 G N 0.914 109.643 108.800 -0.118 0.000 2.394 183 G HA2 0.229 4.189 3.960 -0.001 0.000 0.215 183 G HA3 0.229 4.189 3.960 -0.001 0.000 0.215 183 G C 0.994 175.517 174.900 -0.630 0.000 1.165 183 G CA 0.972 45.935 45.100 -0.228 0.000 0.784 183 G HN 1.020 nan 8.290 nan 0.000 0.535 184 G N -0.588 107.974 108.800 -0.397 0.000 2.659 184 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.212 184 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.212 184 G C 1.110 175.888 174.900 -0.203 0.000 1.226 184 G CA 0.546 45.469 45.100 -0.295 0.000 0.739 184 G HN 0.596 nan 8.290 nan 0.000 0.528 185 W N 0.659 121.905 121.300 -0.090 0.000 3.223 185 W HA 0.650 5.310 4.660 -0.001 0.000 0.389 185 W C 0.269 176.624 176.519 -0.274 0.000 1.118 185 W CA -0.471 56.758 57.345 -0.194 0.000 1.902 185 W CB -0.705 28.607 29.460 -0.247 0.000 1.094 185 W HN 0.382 nan 8.180 nan 0.000 0.666 186 Y N 0.869 121.275 120.300 0.176 0.000 2.751 186 Y HA 0.407 4.957 4.550 -0.001 0.000 0.289 186 Y C 1.652 177.597 175.900 0.075 0.000 1.110 186 Y CA -0.375 57.816 58.100 0.152 0.000 1.251 186 Y CB 0.106 38.594 38.460 0.047 0.000 1.178 186 Y HN -0.147 nan 8.280 nan 0.000 0.540 187 G N -0.739 108.173 108.800 0.186 0.000 2.735 187 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.192 187 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.192 187 G C -0.155 174.792 174.900 0.079 0.000 1.547 187 G CA -0.057 45.137 45.100 0.157 0.000 1.080 187 G HN 0.338 nan 8.290 nan 0.000 0.569 188 Y N 0.232 120.631 120.300 0.165 0.000 2.507 188 Y HA 0.358 4.908 4.550 -0.001 0.000 0.254 188 Y C 0.437 176.486 175.900 0.248 0.000 1.171 188 Y CA 0.032 58.248 58.100 0.192 0.000 1.238 188 Y CB 0.672 39.252 38.460 0.200 0.000 1.148 188 Y HN 0.302 nan 8.280 nan 0.000 0.525 189 E N 0.134 120.515 120.200 0.301 0.000 2.331 189 E HA 0.456 4.806 4.350 -0.001 0.000 0.275 189 E C -0.980 175.735 176.600 0.193 0.000 0.895 189 E CA -0.915 55.638 56.400 0.255 0.000 0.753 189 E CB 2.869 32.701 29.700 0.220 0.000 1.216 189 E HN 0.017 nan 8.360 nan 0.000 0.434 190 R N 2.194 122.779 120.500 0.141 0.000 2.869 190 R HA 0.659 4.998 4.340 -0.001 0.000 0.263 190 R C -2.865 173.473 176.300 0.064 0.000 1.066 190 R CA -1.815 54.346 56.100 0.101 0.000 0.960 190 R CB 2.116 32.356 30.300 -0.101 0.000 1.221 190 R HN 0.286 nan 8.270 nan 0.000 0.474 191 P HA 0.373 nan 4.420 nan 0.000 0.296 191 P C -0.184 177.090 177.300 -0.043 0.000 1.287 191 P CA -0.794 62.307 63.100 0.002 0.000 0.995 191 P CB 1.423 33.130 31.700 0.010 0.000 1.423 192 M N -0.343 119.238 119.600 -0.033 0.000 2.288 192 M HA 0.033 4.513 4.480 -0.001 0.000 0.266 192 M C 1.682 177.949 176.300 -0.054 0.000 1.072 192 M CA 1.679 56.955 55.300 -0.041 0.000 1.132 192 M CB -0.883 31.703 32.600 -0.023 0.000 1.386 192 M HN 0.368 nan 8.290 nan 0.000 0.432 193 R N -0.081 120.383 120.500 -0.060 0.000 2.093 193 R HA 0.096 4.435 4.340 -0.001 0.000 0.224 193 R C 0.579 176.816 176.300 -0.105 0.000 1.101 193 R CA 0.162 56.218 56.100 -0.074 0.000 0.979 193 R CB -0.168 30.089 30.300 -0.072 0.000 0.877 193 R HN 0.169 nan 8.270 nan 0.000 0.441 194 S N 2.431 118.051 115.700 -0.134 0.000 2.702 194 S HA -0.014 4.456 4.470 -0.001 0.000 0.314 194 S C -2.333 172.208 174.600 -0.098 0.000 1.244 194 S CA -0.465 57.624 58.200 -0.184 0.000 1.058 194 S CB 0.310 63.433 63.200 -0.128 0.000 0.783 194 S HN 0.028 nan 8.310 nan 0.000 0.503 195 P HA 0.086 nan 4.420 nan 0.000 0.262 195 P C 0.417 177.644 177.300 -0.122 0.000 1.199 195 P CA -0.083 62.888 63.100 -0.215 0.000 0.763 195 P CB 0.417 31.795 31.700 -0.537 0.000 0.790 196 E N 2.907 123.138 120.200 0.052 0.000 2.219 196 E HA -0.283 4.066 4.350 -0.001 0.000 0.198 196 E C 1.493 178.205 176.600 0.186 0.000 0.998 196 E CA 1.663 58.157 56.400 0.157 0.000 0.818 196 E CB -1.262 28.488 29.700 0.083 0.000 0.741 196 E HN 0.665 nan 8.360 nan 0.000 0.477 197 Y N 0.108 120.452 120.300 0.073 0.000 2.373 197 Y HA 0.022 4.572 4.550 -0.001 0.000 0.293 197 Y C 1.666 177.563 175.900 -0.005 0.000 1.129 197 Y CA 0.311 58.425 58.100 0.023 0.000 1.226 197 Y CB -0.493 37.949 38.460 -0.030 0.000 1.000 197 Y HN -0.082 nan 8.280 nan 0.000 0.549 198 L N 0.410 121.174 121.223 -0.766 0.000 1.997 198 L HA -0.259 4.081 4.340 -0.001 0.000 0.216 198 L C 2.103 178.800 176.870 -0.288 0.000 1.074 198 L CA 1.844 56.250 54.840 -0.722 0.000 0.763 198 L CB -1.563 39.714 42.059 -1.303 0.000 0.890 198 L HN 0.410 nan 8.230 nan 0.000 0.434 199 Y N -1.681 118.650 120.300 0.053 0.000 2.544 199 Y HA 0.105 4.654 4.550 -0.001 0.000 0.286 199 Y C 0.881 176.847 175.900 0.110 0.000 1.141 199 Y CA -0.916 57.283 58.100 0.164 0.000 1.299 199 Y CB -0.698 37.822 38.460 0.100 0.000 1.030 199 Y HN 0.147 nan 8.280 nan 0.000 0.543 200 D N 1.577 122.104 120.400 0.212 0.000 2.344 200 D HA -0.028 4.611 4.640 -0.001 0.000 0.253 200 D C 1.364 177.730 176.300 0.110 0.000 1.255 200 D CA -0.028 54.061 54.000 0.147 0.000 0.894 200 D CB 0.343 41.226 40.800 0.138 0.000 1.067 200 D HN 0.361 nan 8.370 nan 0.000 0.492 201 I N 3.210 123.830 120.570 0.082 0.000 2.141 201 I HA -0.388 3.781 4.170 -0.001 0.000 0.243 201 I C 1.397 177.514 176.117 -0.001 0.000 1.035 201 I CA 1.767 63.090 61.300 0.038 0.000 1.302 201 I CB 0.221 38.235 38.000 0.023 0.000 1.006 201 I HN 0.463 nan 8.210 nan 0.000 0.413 202 E N 0.409 120.609 120.200 -0.001 0.000 2.478 202 E HA -0.136 4.213 4.350 -0.001 0.000 0.198 202 E C 2.090 178.673 176.600 -0.028 0.000 1.046 202 E CA 0.899 57.281 56.400 -0.030 0.000 0.870 202 E CB -0.035 29.652 29.700 -0.022 0.000 0.818 202 E HN 0.743 nan 8.360 nan 0.000 0.527 203 S N -0.311 115.398 115.700 0.015 0.000 2.389 203 S HA -0.214 4.256 4.470 -0.001 0.000 0.229 203 S C 1.921 176.509 174.600 -0.021 0.000 1.048 203 S CA 1.193 59.416 58.200 0.039 0.000 1.117 203 S CB -0.810 62.486 63.200 0.160 0.000 1.020 203 S HN 0.412 nan 8.310 nan 0.000 0.430 204 G N -0.562 108.219 108.800 -0.032 0.000 2.148 204 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.157 204 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.157 204 G C -0.249 174.624 174.900 -0.045 0.000 1.012 204 G CA -0.217 44.830 45.100 -0.088 0.000 0.677 204 G HN 1.062 nan 8.290 nan 0.000 0.506 205 V N 1.457 121.391 119.914 0.033 0.000 2.482 205 V HA 0.764 4.883 4.120 -0.001 0.000 0.295 205 V C 0.006 176.176 176.094 0.127 0.000 1.026 205 V CA 0.002 62.362 62.300 0.100 0.000 0.856 205 V CB 1.415 33.353 31.823 0.192 0.000 1.001 205 V HN 0.925 nan 8.190 nan 0.000 0.424 206 N N 3.447 122.219 118.700 0.120 0.000 3.441 206 N HA 0.339 5.078 4.740 -0.001 0.000 0.313 206 N C 0.128 175.607 175.510 -0.051 0.000 1.526 206 N CA -0.862 52.175 53.050 -0.022 0.000 0.871 206 N CB 0.486 38.904 38.487 -0.115 0.000 1.779 206 N HN 0.157 nan 8.380 nan 0.000 0.529 207 L N 0.391 121.404 121.223 -0.350 0.000 1.971 207 L HA 0.123 4.463 4.340 -0.001 0.000 0.215 207 L C 1.733 178.486 176.870 -0.195 0.000 1.072 207 L CA 1.613 56.283 54.840 -0.282 0.000 0.758 207 L CB -1.371 40.435 42.059 -0.422 0.000 0.889 207 L HN 0.739 nan 8.230 nan 0.000 0.433 208 I N -0.947 119.500 120.570 -0.204 0.000 2.040 208 I HA -0.394 3.775 4.170 -0.001 0.000 0.224 208 I C 2.681 178.906 176.117 0.179 0.000 1.038 208 I CA 1.874 63.109 61.300 -0.108 0.000 1.330 208 I CB -0.862 37.062 38.000 -0.127 0.000 1.076 208 I HN 0.474 nan 8.210 nan 0.000 0.388 209 S N 1.093 116.931 115.700 0.229 0.000 2.433 209 S HA -0.418 4.051 4.470 -0.001 0.000 0.276 209 S C 1.836 176.670 174.600 0.390 0.000 1.122 209 S CA 2.548 60.890 58.200 0.235 0.000 1.277 209 S CB -1.170 62.089 63.200 0.099 0.000 1.198 209 S HN 0.672 nan 8.310 nan 0.000 0.440 210 N N -0.065 118.844 118.700 0.349 0.000 2.335 210 N HA 0.032 4.771 4.740 -0.001 0.000 0.197 210 N C 2.082 177.954 175.510 0.603 0.000 1.045 210 N CA 1.180 54.582 53.050 0.587 0.000 0.928 210 N CB -0.321 38.430 38.487 0.439 0.000 1.118 210 N HN 0.492 nan 8.380 nan 0.000 0.471 211 S N 0.254 116.187 115.700 0.388 0.000 2.365 211 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 211 S C 1.803 176.535 174.600 0.220 0.000 1.039 211 S CA 1.181 59.567 58.200 0.310 0.000 1.033 211 S CB -0.620 62.672 63.200 0.154 0.000 0.887 211 S HN 0.433 nan 8.310 nan 0.000 0.447 212 F N 2.014 121.808 119.950 -0.261 0.000 2.060 212 F HA 0.079 4.605 4.527 -0.001 0.000 0.295 212 F C 2.305 178.016 175.800 -0.150 0.000 1.120 212 F CA 1.547 59.252 58.000 -0.492 0.000 1.205 212 F CB -1.333 37.184 39.000 -0.806 0.000 0.986 212 F HN 0.229 nan 8.300 nan 0.000 0.470 213 G N 0.303 109.024 108.800 -0.132 0.000 2.681 213 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.220 213 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.220 213 G C 1.790 176.427 174.900 -0.440 0.000 1.210 213 G CA 1.492 46.418 45.100 -0.290 0.000 0.783 213 G HN 0.536 nan 8.290 nan 0.000 0.609 214 H N 0.638 119.549 119.070 -0.265 0.000 2.292 214 H HA -0.143 4.413 4.556 -0.001 0.000 0.292 214 H C 2.911 178.140 175.328 -0.164 0.000 1.100 214 H CA 2.151 58.060 56.048 -0.231 0.000 1.238 214 H CB -0.736 29.058 29.762 0.052 0.000 1.355 214 H HN 0.374 nan 8.280 nan 0.000 0.484 215 T N 1.404 115.997 114.554 0.066 0.000 2.545 215 T HA -0.167 4.183 4.350 -0.001 0.000 0.261 215 T C 2.217 176.874 174.700 -0.071 0.000 1.097 215 T CA 1.275 63.414 62.100 0.065 0.000 1.189 215 T CB -0.828 68.183 68.868 0.239 0.000 0.863 215 T HN 0.214 nan 8.240 nan 0.000 0.405 216 I N 1.811 122.202 120.570 -0.299 0.000 2.103 216 I HA -0.373 3.796 4.170 -0.001 0.000 0.241 216 I C 2.294 178.323 176.117 -0.147 0.000 1.036 216 I CA 2.446 63.552 61.300 -0.323 0.000 1.300 216 I CB -0.410 37.055 38.000 -0.892 0.000 1.010 216 I HN 0.372 nan 8.210 nan 0.000 0.406 217 D N -0.830 119.437 120.400 -0.221 0.000 2.149 217 D HA -0.243 4.396 4.640 -0.001 0.000 0.194 217 D C 2.205 178.511 176.300 0.009 0.000 1.001 217 D CA 1.824 55.751 54.000 -0.121 0.000 0.849 217 D CB -0.237 40.398 40.800 -0.274 0.000 0.939 217 D HN 0.276 nan 8.370 nan 0.000 0.449 218 V N 0.039 119.958 119.914 0.009 0.000 2.407 218 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 218 V C 2.318 178.492 176.094 0.134 0.000 1.055 218 V CA 1.795 64.165 62.300 0.115 0.000 1.049 218 V CB -0.371 31.514 31.823 0.102 0.000 0.662 218 V HN 0.439 nan 8.190 nan 0.000 0.455 219 L N -0.719 120.541 121.223 0.062 0.000 2.109 219 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 219 L C 2.501 179.342 176.870 -0.049 0.000 1.086 219 L CA 1.701 56.555 54.840 0.023 0.000 0.760 219 L CB -0.367 41.723 42.059 0.051 0.000 0.910 219 L HN 0.345 nan 8.230 nan 0.000 0.437 220 Q N -1.016 118.776 119.800 -0.013 0.000 2.020 220 Q HA -0.263 4.076 4.340 -0.001 0.000 0.202 220 Q C 2.156 178.111 176.000 -0.074 0.000 0.982 220 Q CA 2.063 57.827 55.803 -0.065 0.000 0.838 220 Q CB -0.528 28.293 28.738 0.137 0.000 0.899 220 Q HN 0.547 nan 8.270 nan 0.000 0.423 221 Y N 1.378 121.657 120.300 -0.034 0.000 2.114 221 Y HA -0.273 4.277 4.550 -0.001 0.000 0.282 221 Y C 1.934 177.723 175.900 -0.185 0.000 1.165 221 Y CA 1.316 59.394 58.100 -0.037 0.000 1.148 221 Y CB -0.344 38.100 38.460 -0.027 0.000 0.972 221 Y HN 0.051 nan 8.280 nan 0.000 0.504 222 I N -0.678 119.747 120.570 -0.243 0.000 2.113 222 I HA -0.377 3.792 4.170 -0.001 0.000 0.238 222 I C 2.492 178.384 176.117 -0.376 0.000 1.070 222 I CA 2.102 63.219 61.300 -0.305 0.000 1.332 222 I CB -0.706 37.226 38.000 -0.112 0.000 1.044 222 I HN 0.369 nan 8.210 nan 0.000 0.402 223 T N -1.003 113.356 114.554 -0.325 0.000 2.652 223 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 223 T C 1.541 175.914 174.700 -0.545 0.000 1.039 223 T CA 1.001 62.894 62.100 -0.346 0.000 1.153 223 T CB -0.942 67.731 68.868 -0.324 0.000 0.863 223 T HN 0.621 nan 8.240 nan 0.000 0.428 224 G N 0.710 109.000 108.800 -0.850 0.000 2.325 224 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.248 224 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.248 224 G C -0.055 173.791 174.900 -1.757 0.000 1.108 224 G CA 0.395 44.573 45.100 -1.536 0.000 0.881 224 G HN 1.178 nan 8.290 nan 0.000 0.494 225 S N -1.408 113.480 115.700 -1.352 0.000 2.651 225 S HA 0.876 5.346 4.470 -0.001 0.000 0.279 225 S C -0.531 173.866 174.600 -0.337 0.000 1.148 225 S CA -0.705 57.085 58.200 -0.684 0.000 0.837 225 S CB 1.793 64.769 63.200 -0.375 0.000 1.138 225 S HN 0.507 nan 8.310 nan 0.000 0.478 226 Y N -0.024 120.332 120.300 0.093 0.000 2.631 226 Y HA 0.589 5.138 4.550 -0.001 0.000 0.328 226 Y C -0.281 175.591 175.900 -0.046 0.000 1.118 226 Y CA -1.169 57.011 58.100 0.133 0.000 1.206 226 Y CB 1.236 39.827 38.460 0.217 0.000 1.337 226 Y HN 0.620 nan 8.280 nan 0.000 0.515 227 F N 0.666 120.837 119.950 0.367 0.000 2.380 227 F HA 0.127 4.653 4.527 -0.001 0.000 0.325 227 F C 1.147 177.048 175.800 0.167 0.000 1.136 227 F CA 0.282 58.417 58.000 0.227 0.000 1.171 227 F CB 1.227 40.361 39.000 0.224 0.000 1.230 227 F HN 0.523 nan 8.300 nan 0.000 0.554 228 Q N 1.840 121.892 119.800 0.420 0.000 2.530 228 Q HA 0.140 4.479 4.340 -0.001 0.000 0.198 228 Q C -0.481 175.635 176.000 0.193 0.000 0.956 228 Q CA 0.063 56.009 55.803 0.238 0.000 0.870 228 Q CB 0.417 29.261 28.738 0.176 0.000 1.050 228 Q HN 0.675 nan 8.270 nan 0.000 0.604 229 K N 0.232 120.735 120.400 0.171 0.000 2.395 229 K HA 0.647 4.966 4.320 -0.001 0.000 0.247 229 K C -0.768 175.825 176.600 -0.011 0.000 0.973 229 K CA -0.922 55.411 56.287 0.076 0.000 0.828 229 K CB 2.388 34.915 32.500 0.044 0.000 1.272 229 K HN 0.360 nan 8.250 nan 0.000 0.439 230 I N -2.409 118.102 120.570 -0.099 0.000 3.066 230 I HA 0.493 4.662 4.170 -0.001 0.000 0.307 230 I C -1.963 174.010 176.117 -0.239 0.000 1.366 230 I CA -0.840 60.284 61.300 -0.292 0.000 0.972 230 I CB 2.408 40.196 38.000 -0.353 0.000 1.307 230 I HN 0.816 nan 8.210 nan 0.000 0.470 231 N N 2.261 120.739 118.700 -0.371 0.000 2.262 231 N HA 0.870 5.609 4.740 -0.001 0.000 0.295 231 N C -1.801 173.595 175.510 -0.191 0.000 1.161 231 N CA -0.352 52.567 53.050 -0.218 0.000 0.767 231 N CB 2.769 41.156 38.487 -0.166 0.000 1.499 231 N HN 1.124 nan 8.380 nan 0.000 0.476 232 A N 2.164 124.936 122.820 -0.081 0.000 2.594 232 A HA 0.726 5.046 4.320 -0.001 0.000 0.295 232 A C -1.436 176.108 177.584 -0.067 0.000 1.071 232 A CA -0.567 51.444 52.037 -0.044 0.000 0.685 232 A CB 1.583 20.576 19.000 -0.011 0.000 1.285 232 A HN 0.643 nan 8.150 nan 0.000 0.405 233 M N 1.994 121.552 119.600 -0.070 0.000 2.183 233 M HA 0.407 4.886 4.480 -0.001 0.000 0.277 233 M C -1.577 174.681 176.300 -0.071 0.000 0.995 233 M CA 0.064 55.327 55.300 -0.062 0.000 0.969 233 M CB 1.807 34.384 32.600 -0.039 0.000 1.659 233 M HN 0.574 nan 8.290 nan 0.000 0.462 234 I N 1.473 121.991 120.570 -0.086 0.000 2.336 234 I HA 0.398 4.567 4.170 -0.001 0.000 0.292 234 I C 0.190 176.288 176.117 -0.033 0.000 0.991 234 I CA -0.183 61.068 61.300 -0.082 0.000 1.227 234 I CB 1.733 39.642 38.000 -0.151 0.000 1.366 234 I HN 0.514 nan 8.210 nan 0.000 0.466 235 S N 4.174 119.868 115.700 -0.010 0.000 2.608 235 S HA 0.448 4.917 4.470 -0.001 0.000 0.291 235 S C -0.184 174.416 174.600 0.001 0.000 1.146 235 S CA -0.595 57.603 58.200 -0.004 0.000 1.043 235 S CB 0.855 64.046 63.200 -0.015 0.000 1.037 235 S HN 0.648 nan 8.310 nan 0.000 0.520 236 N N 1.622 120.321 118.700 -0.003 0.000 2.726 236 N HA 0.313 5.052 4.740 -0.001 0.000 0.253 236 N C -0.680 174.826 175.510 -0.006 0.000 1.530 236 N CA -0.185 52.863 53.050 -0.003 0.000 0.772 236 N CB 0.375 38.863 38.487 0.001 0.000 1.220 236 N HN 0.357 nan 8.380 nan 0.000 0.508 237 N N 0.413 119.107 118.700 -0.009 0.000 2.205 237 N HA 0.236 4.975 4.740 -0.001 0.000 0.201 237 N C -0.583 174.906 175.510 -0.035 0.000 1.128 237 N CA 0.351 53.401 53.050 -0.001 0.000 0.867 237 N CB 1.174 39.675 38.487 0.024 0.000 0.996 237 N HN 0.376 nan 8.380 nan 0.000 0.503 238 I N 1.457 121.960 120.570 -0.112 0.000 2.464 238 I HA 0.284 4.454 4.170 -0.001 0.000 0.277 238 I C -2.025 174.023 176.117 -0.115 0.000 1.040 238 I CA -1.472 59.676 61.300 -0.253 0.000 1.153 238 I CB 2.658 40.361 38.000 -0.495 0.000 1.274 238 I HN -0.231 nan 8.210 nan 0.000 0.469 239 P HA 0.191 nan 4.420 nan 0.000 0.282 239 P C 0.183 177.453 177.300 -0.050 0.000 1.327 239 P CA 0.116 63.192 63.100 -0.039 0.000 0.949 239 P CB 1.041 32.729 31.700 -0.021 0.000 1.445 240 T N -0.190 114.314 114.554 -0.084 0.000 3.012 240 T HA 0.435 4.784 4.350 -0.001 0.000 0.330 240 T C -1.778 172.826 174.700 -0.160 0.000 1.321 240 T CA -0.397 61.635 62.100 -0.113 0.000 1.067 240 T CB 1.337 70.137 68.868 -0.114 0.000 1.235 240 T HN -0.132 nan 8.240 nan 0.000 0.479 241 Q N 1.806 121.499 119.800 -0.179 0.000 2.528 241 Q HA 0.626 4.965 4.340 -0.001 0.000 0.289 241 Q C -1.215 174.643 176.000 -0.237 0.000 1.091 241 Q CA -1.036 54.669 55.803 -0.164 0.000 0.797 241 Q CB 1.946 30.652 28.738 -0.054 0.000 1.466 241 Q HN 0.535 nan 8.270 nan 0.000 0.436 242 F N 1.029 121.006 119.950 0.045 0.000 2.427 242 F HA 0.275 4.801 4.527 -0.001 0.000 0.352 242 F C 0.033 175.834 175.800 0.001 0.000 1.100 242 F CA -0.536 57.484 58.000 0.034 0.000 1.191 242 F CB 0.654 39.695 39.000 0.068 0.000 1.128 242 F HN 0.222 nan 8.300 nan 0.000 0.533 243 L N 4.562 125.907 121.223 0.203 0.000 2.371 243 L HA 0.271 4.610 4.340 -0.001 0.000 0.272 243 L C -0.787 176.145 176.870 0.104 0.000 1.124 243 L CA -0.721 54.175 54.840 0.094 0.000 0.816 243 L CB 0.881 42.961 42.059 0.034 0.000 1.129 243 L HN 0.383 nan 8.230 nan 0.000 0.448 244 L N 2.726 123.985 121.223 0.060 0.000 2.329 244 L HA 0.319 4.659 4.340 -0.001 0.000 0.279 244 L C -0.311 176.573 176.870 0.024 0.000 1.014 244 L CA -0.691 54.176 54.840 0.047 0.000 0.814 244 L CB 1.488 43.577 42.059 0.050 0.000 1.257 244 L HN 0.494 nan 8.230 nan 0.000 0.424 245 D N 1.793 122.204 120.400 0.019 0.000 2.351 245 D HA 0.044 4.683 4.640 -0.001 0.000 0.251 245 D C 0.787 177.092 176.300 0.008 0.000 1.137 245 D CA -0.191 53.815 54.000 0.010 0.000 0.879 245 D CB 0.710 41.514 40.800 0.007 0.000 1.181 245 D HN 0.657 nan 8.370 nan 0.000 0.448 246 E N 2.284 122.486 120.200 0.003 0.000 2.535 246 E HA -0.459 3.891 4.350 -0.001 0.000 0.249 246 E C 1.879 178.483 176.600 0.008 0.000 1.106 246 E CA 2.633 59.035 56.400 0.003 0.000 1.212 246 E CB -0.929 28.771 29.700 -0.001 0.000 1.058 246 E HN 0.815 nan 8.360 nan 0.000 0.469 247 N N -0.072 118.633 118.700 0.008 0.000 2.381 247 N HA -0.002 4.737 4.740 -0.001 0.000 0.182 247 N C 1.778 177.297 175.510 0.015 0.000 1.025 247 N CA 1.903 54.959 53.050 0.010 0.000 0.888 247 N CB -0.417 38.074 38.487 0.006 0.000 0.965 247 N HN 0.453 nan 8.380 nan 0.000 0.438 248 G N -1.443 107.367 108.800 0.017 0.000 2.201 248 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.212 248 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.212 248 G C 0.118 175.025 174.900 0.011 0.000 0.994 248 G CA 0.350 45.464 45.100 0.023 0.000 0.644 248 G HN 0.767 nan 8.290 nan 0.000 0.508 249 K N 1.280 121.682 120.400 0.003 0.000 2.382 249 K HA 0.347 4.666 4.320 -0.001 0.000 0.275 249 K C 0.770 177.365 176.600 -0.008 0.000 1.009 249 K CA -0.283 55.998 56.287 -0.010 0.000 0.970 249 K CB 0.456 32.950 32.500 -0.011 0.000 0.934 249 K HN 0.388 nan 8.250 nan 0.000 0.479 250 R N 0.817 121.296 120.500 -0.035 0.000 2.580 250 R HA 0.255 4.595 4.340 -0.001 0.000 0.267 250 R C -0.515 175.776 176.300 -0.016 0.000 1.125 250 R CA 0.016 56.092 56.100 -0.039 0.000 1.188 250 R CB 0.878 31.073 30.300 -0.175 0.000 1.155 250 R HN 0.677 nan 8.270 nan 0.000 0.586 251 T N 0.776 115.357 114.554 0.044 0.000 3.012 251 T HA 0.141 4.490 4.350 -0.001 0.000 0.330 251 T C -0.109 174.694 174.700 0.171 0.000 1.321 251 T CA -0.865 61.276 62.100 0.069 0.000 1.067 251 T CB 1.731 70.635 68.868 0.061 0.000 1.235 251 T HN 0.532 nan 8.240 nan 0.000 0.479 252 K N 0.339 120.822 120.400 0.138 0.000 2.464 252 K HA -0.191 4.128 4.320 -0.001 0.000 0.200 252 K C 0.624 177.322 176.600 0.163 0.000 1.044 252 K CA 1.278 57.671 56.287 0.176 0.000 0.932 252 K CB 0.018 32.574 32.500 0.092 0.000 0.753 252 K HN 0.470 nan 8.250 nan 0.000 0.492 253 E N 0.210 120.490 120.200 0.134 0.000 2.349 253 E HA 0.163 4.512 4.350 -0.001 0.000 0.262 253 E C -0.537 176.078 176.600 0.024 0.000 1.088 253 E CA 0.098 56.537 56.400 0.065 0.000 0.899 253 E CB 1.390 31.111 29.700 0.036 0.000 1.044 253 E HN -0.062 nan 8.360 nan 0.000 0.420 254 T N 2.037 116.558 114.554 -0.054 0.000 3.012 254 T HA 0.531 4.880 4.350 -0.001 0.000 0.330 254 T C -1.776 172.850 174.700 -0.123 0.000 1.321 254 T CA -0.605 61.410 62.100 -0.142 0.000 1.067 254 T CB 0.484 69.173 68.868 -0.298 0.000 1.235 254 T HN 0.420 nan 8.240 nan 0.000 0.479 255 I N 2.617 123.101 120.570 -0.143 0.000 2.686 255 I HA 0.636 4.806 4.170 -0.001 0.000 0.295 255 I C -0.117 175.929 176.117 -0.119 0.000 1.114 255 I CA -0.457 60.768 61.300 -0.124 0.000 1.038 255 I CB 2.320 40.238 38.000 -0.136 0.000 1.238 255 I HN 0.645 nan 8.210 nan 0.000 0.420 256 S N 5.467 121.119 115.700 -0.081 0.000 2.576 256 S HA 0.322 4.791 4.470 -0.001 0.000 0.276 256 S C -0.642 173.946 174.600 -0.020 0.000 1.339 256 S CA -0.436 57.734 58.200 -0.050 0.000 1.039 256 S CB 0.730 63.914 63.200 -0.026 0.000 0.902 256 S HN 0.554 nan 8.310 nan 0.000 0.516 257 K N 0.119 120.526 120.400 0.012 0.000 2.371 257 K HA 0.592 4.912 4.320 -0.001 0.000 0.251 257 K C -0.048 176.602 176.600 0.084 0.000 0.934 257 K CA -0.782 55.559 56.287 0.089 0.000 0.798 257 K CB 1.416 34.011 32.500 0.159 0.000 1.204 257 K HN 0.406 nan 8.250 nan 0.000 0.427 258 T N -0.072 114.549 114.554 0.112 0.000 3.038 258 T HA 0.101 4.450 4.350 -0.001 0.000 0.244 258 T C 0.761 175.503 174.700 0.069 0.000 1.016 258 T CA -0.054 62.090 62.100 0.075 0.000 1.098 258 T CB -0.090 68.816 68.868 0.064 0.000 0.954 258 T HN 0.629 nan 8.240 nan 0.000 0.469 259 C N 4.140 123.503 119.300 0.104 0.000 2.727 259 C HA 0.306 4.766 4.460 -0.001 0.000 0.401 259 C C -1.869 173.103 174.990 -0.030 0.000 1.294 259 C CA -1.171 57.853 59.018 0.009 0.000 2.134 259 C CB 0.240 27.974 27.740 -0.009 0.000 2.724 259 C HN 0.353 nan 8.230 nan 0.000 0.677 260 P HA 0.195 nan 4.420 nan 0.000 0.279 260 P C -0.168 177.058 177.300 -0.123 0.000 1.252 260 P CA -0.038 63.010 63.100 -0.087 0.000 0.811 260 P CB 0.648 32.305 31.700 -0.071 0.000 1.035 261 D N -0.866 119.518 120.400 -0.026 0.000 2.354 261 D HA -0.015 4.624 4.640 -0.001 0.000 0.209 261 D C 0.143 176.494 176.300 0.085 0.000 1.015 261 D CA 0.672 54.689 54.000 0.029 0.000 0.867 261 D CB 0.126 40.932 40.800 0.009 0.000 0.933 261 D HN 0.585 nan 8.370 nan 0.000 0.520 262 H N -0.811 118.226 119.070 -0.056 0.000 3.121 262 H HA 0.419 4.975 4.556 -0.001 0.000 0.337 262 H C -2.158 173.117 175.328 -0.089 0.000 1.198 262 H CA -0.997 55.028 56.048 -0.039 0.000 1.274 262 H CB 1.764 31.523 29.762 -0.007 0.000 1.954 262 H HN 0.021 nan 8.280 nan 0.000 0.531 263 L N 4.379 125.572 121.223 -0.050 0.000 2.436 263 L HA 0.617 4.957 4.340 -0.001 0.000 0.268 263 L C -2.132 174.752 176.870 0.023 0.000 0.974 263 L CA -0.536 54.271 54.840 -0.054 0.000 0.826 263 L CB 1.717 43.571 42.059 -0.342 0.000 1.291 263 L HN 0.581 nan 8.230 nan 0.000 0.406 264 L N 4.740 126.022 121.223 0.099 0.000 2.325 264 L HA 0.709 5.048 4.340 -0.001 0.000 0.278 264 L C -1.098 175.827 176.870 0.092 0.000 1.023 264 L CA -0.457 54.459 54.840 0.127 0.000 0.811 264 L CB 1.825 43.944 42.059 0.100 0.000 1.249 264 L HN 0.786 nan 8.230 nan 0.000 0.431 265 F N 2.956 122.866 119.950 -0.068 0.000 2.615 265 F HA 0.508 5.034 4.527 -0.001 0.000 0.312 265 F C -1.561 174.226 175.800 -0.021 0.000 1.119 265 F CA -0.276 57.670 58.000 -0.091 0.000 0.979 265 F CB 1.509 40.410 39.000 -0.165 0.000 1.266 265 F HN 0.533 nan 8.300 nan 0.000 0.444 266 Q N 4.351 123.596 119.800 -0.924 0.000 2.377 266 Q HA 0.847 5.187 4.340 -0.001 0.000 0.279 266 Q C -1.511 173.937 176.000 -0.919 0.000 1.049 266 Q CA -1.306 54.101 55.803 -0.660 0.000 0.825 266 Q CB 2.828 31.412 28.738 -0.258 0.000 1.401 266 Q HN 1.103 nan 8.270 nan 0.000 0.404 267 G N 0.934 109.408 108.800 -0.543 0.000 2.646 267 G HA2 0.557 4.517 3.960 -0.001 0.000 0.291 267 G HA3 0.557 4.517 3.960 -0.001 0.000 0.291 267 G C -1.753 173.232 174.900 0.143 0.000 1.445 267 G CA -0.843 44.019 45.100 -0.397 0.000 0.814 267 G HN 0.542 nan 8.290 nan 0.000 0.495 268 I N 0.907 121.615 120.570 0.230 0.000 2.354 268 I HA 0.333 4.503 4.170 -0.001 0.000 0.292 268 I C 0.161 176.508 176.117 0.384 0.000 0.989 268 I CA -0.608 60.849 61.300 0.261 0.000 1.188 268 I CB 1.623 39.699 38.000 0.127 0.000 1.342 268 I HN 0.236 nan 8.210 nan 0.000 0.457 269 L N 6.266 127.610 121.223 0.202 0.000 2.416 269 L HA 0.087 4.426 4.340 -0.001 0.000 0.272 269 L C 1.619 178.500 176.870 0.017 0.000 1.161 269 L CA 0.349 55.154 54.840 -0.058 0.000 0.845 269 L CB 0.553 42.461 42.059 -0.251 0.000 1.119 269 L HN 0.708 nan 8.230 nan 0.000 0.464 270 E N 2.192 122.407 120.200 0.026 0.000 2.021 270 E HA -0.222 4.127 4.350 -0.001 0.000 0.200 270 E C 0.289 176.905 176.600 0.026 0.000 1.015 270 E CA 1.379 57.822 56.400 0.072 0.000 0.824 270 E CB 0.134 29.906 29.700 0.120 0.000 0.762 270 E HN 0.574 nan 8.360 nan 0.000 0.454 271 N N -0.467 118.219 118.700 -0.023 0.000 2.400 271 N HA 0.113 4.852 4.740 -0.001 0.000 0.278 271 N C 0.129 175.613 175.510 -0.043 0.000 1.247 271 N CA 1.053 54.077 53.050 -0.044 0.000 0.970 271 N CB 0.724 39.148 38.487 -0.105 0.000 1.312 271 N HN 0.426 nan 8.380 nan 0.000 0.488 272 G N 1.561 110.351 108.800 -0.017 0.000 2.238 272 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 272 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 272 G C 0.465 175.367 174.900 0.004 0.000 0.996 272 G CA 0.071 45.164 45.100 -0.013 0.000 0.632 272 G HN 0.437 nan 8.290 nan 0.000 0.503 273 K N -1.489 118.920 120.400 0.015 0.000 3.391 273 K HA -0.134 4.185 4.320 -0.001 0.000 0.307 273 K C 0.777 177.400 176.600 0.038 0.000 1.304 273 K CA 0.916 57.224 56.287 0.037 0.000 0.904 273 K CB -2.518 30.003 32.500 0.034 0.000 1.293 273 K HN 1.302 nan 8.250 nan 0.000 0.470 274 V N 1.777 121.702 119.914 0.019 0.000 2.720 274 V HA 0.014 4.133 4.120 -0.001 0.000 0.307 274 V C -1.853 174.277 176.094 0.060 0.000 1.071 274 V CA -0.191 62.123 62.300 0.023 0.000 1.199 274 V CB 0.419 32.236 31.823 -0.009 0.000 0.900 274 V HN 0.052 nan 8.190 nan 0.000 0.494 275 P HA 0.470 nan 4.420 nan 0.000 0.299 275 P C -1.282 176.095 177.300 0.128 0.000 1.323 275 P CA -0.490 62.671 63.100 0.101 0.000 0.896 275 P CB 1.544 33.286 31.700 0.069 0.000 1.081 276 V N 1.899 121.923 119.914 0.183 0.000 2.378 276 V HA 0.428 4.547 4.120 -0.001 0.000 0.288 276 V C 0.223 176.408 176.094 0.151 0.000 1.016 276 V CA -0.440 61.993 62.300 0.221 0.000 0.840 276 V CB 1.457 33.535 31.823 0.424 0.000 0.994 276 V HN 0.554 nan 8.190 nan 0.000 0.431 277 S N 4.531 120.317 115.700 0.143 0.000 2.457 277 S HA 0.597 5.066 4.470 -0.001 0.000 0.289 277 S C -0.585 174.127 174.600 0.186 0.000 1.163 277 S CA -0.397 57.874 58.200 0.119 0.000 1.078 277 S CB 0.766 64.013 63.200 0.078 0.000 0.987 277 S HN 1.067 nan 8.310 nan 0.000 0.482 278 C N 4.416 123.852 119.300 0.225 0.000 2.642 278 C HA 0.798 5.257 4.460 -0.001 0.000 0.344 278 C C -0.709 174.399 174.990 0.198 0.000 1.110 278 C CA -0.403 58.772 59.018 0.262 0.000 1.298 278 C CB 0.629 28.665 27.740 0.493 0.000 1.827 278 C HN 0.840 nan 8.230 nan 0.000 0.467 279 S N 4.837 120.582 115.700 0.075 0.000 2.756 279 S HA 0.682 5.151 4.470 -0.001 0.000 0.303 279 S C -1.327 173.162 174.600 -0.184 0.000 1.135 279 S CA -0.227 57.992 58.200 0.030 0.000 1.066 279 S CB 0.429 63.688 63.200 0.099 0.000 1.008 279 S HN 0.652 nan 8.310 nan 0.000 0.482 280 F N 4.563 124.299 119.950 -0.357 0.000 2.334 280 F HA 0.438 4.965 4.527 -0.001 0.000 0.367 280 F C 0.765 176.219 175.800 -0.577 0.000 1.115 280 F CA -0.474 57.294 58.000 -0.387 0.000 1.116 280 F CB 0.968 39.764 39.000 -0.340 0.000 1.230 280 F HN 0.396 nan 8.300 nan 0.000 0.484 281 K N 2.070 122.328 120.400 -0.236 0.000 2.154 281 K HA 0.264 4.584 4.320 -0.001 0.000 0.264 281 K C 1.065 177.653 176.600 -0.020 0.000 1.008 281 K CA 0.086 56.292 56.287 -0.134 0.000 0.937 281 K CB 1.493 33.968 32.500 -0.041 0.000 1.002 281 K HN 0.815 nan 8.250 nan 0.000 0.469 282 G N 1.206 110.029 108.800 0.037 0.000 2.430 282 G HA2 0.100 4.059 3.960 -0.001 0.000 0.216 282 G HA3 0.100 4.059 3.960 -0.001 0.000 0.216 282 G C 0.641 175.602 174.900 0.103 0.000 1.146 282 G CA 0.949 46.110 45.100 0.102 0.000 0.793 282 G HN 0.782 nan 8.290 nan 0.000 0.537 283 G N -0.982 107.865 108.800 0.079 0.000 2.825 283 G HA2 0.399 4.358 3.960 -0.001 0.000 0.100 283 G HA3 0.399 4.358 3.960 -0.001 0.000 0.100 283 G C -0.319 174.639 174.900 0.098 0.000 1.195 283 G CA 0.518 45.654 45.100 0.060 0.000 1.317 283 G HN 0.762 nan 8.290 nan 0.000 0.632 284 T N 1.031 115.672 114.554 0.146 0.000 2.943 284 T HA 0.755 5.105 4.350 -0.001 0.000 0.284 284 T C -2.672 172.187 174.700 0.266 0.000 1.015 284 T CA -1.516 60.683 62.100 0.165 0.000 1.042 284 T CB 2.410 71.373 68.868 0.159 0.000 1.055 284 T HN 0.408 nan 8.240 nan 0.000 0.500 285 P HA 0.232 nan 4.420 nan 0.000 0.272 285 P C 0.197 177.548 177.300 0.085 0.000 1.223 285 P CA -0.459 62.703 63.100 0.102 0.000 0.784 285 P CB 0.632 32.362 31.700 0.050 0.000 0.923 286 V N -0.829 119.118 119.914 0.054 0.000 2.834 286 V HA 0.334 4.453 4.120 -0.001 0.000 0.301 286 V C 0.560 176.666 176.094 0.020 0.000 1.066 286 V CA -0.906 61.414 62.300 0.032 0.000 1.052 286 V CB -0.114 31.723 31.823 0.022 0.000 1.021 286 V HN 0.382 nan 8.190 nan 0.000 0.480 287 K N 2.110 122.515 120.400 0.008 0.000 2.416 287 K HA 0.211 4.531 4.320 -0.001 0.000 0.283 287 K C 0.489 177.086 176.600 -0.004 0.000 1.037 287 K CA 0.354 56.642 56.287 0.002 0.000 0.995 287 K CB 0.549 33.043 32.500 -0.010 0.000 0.938 287 K HN 0.802 nan 8.250 nan 0.000 0.475 288 K N 3.091 123.489 120.400 -0.003 0.000 2.380 288 K HA 0.183 4.503 4.320 -0.001 0.000 0.198 288 K C 0.722 177.316 176.600 -0.010 0.000 1.070 288 K CA 0.113 56.397 56.287 -0.006 0.000 1.040 288 K CB 0.480 32.977 32.500 -0.005 0.000 0.903 288 K HN 0.476 nan 8.250 nan 0.000 0.549 289 L N 0.385 121.601 121.223 -0.011 0.000 2.640 289 L HA 0.186 4.525 4.340 -0.001 0.000 0.230 289 L C -0.133 176.726 176.870 -0.018 0.000 1.123 289 L CA 0.301 55.133 54.840 -0.015 0.000 0.900 289 L CB 0.978 43.028 42.059 -0.014 0.000 1.146 289 L HN 0.001 nan 8.230 nan 0.000 0.484 290 T N -1.245 113.298 114.554 -0.018 0.000 2.864 290 T HA 0.342 4.692 4.350 -0.001 0.000 0.299 290 T C -0.781 173.904 174.700 -0.024 0.000 1.166 290 T CA -0.773 61.314 62.100 -0.022 0.000 1.007 290 T CB 2.491 71.345 68.868 -0.024 0.000 1.219 290 T HN -0.319 nan 8.240 nan 0.000 0.506 291 K N 2.484 122.869 120.400 -0.025 0.000 2.350 291 K HA 0.267 4.587 4.320 -0.001 0.000 0.279 291 K C 1.296 177.866 176.600 -0.049 0.000 1.027 291 K CA -0.313 55.957 56.287 -0.029 0.000 0.969 291 K CB 0.149 32.639 32.500 -0.018 0.000 0.954 291 K HN 0.459 nan 8.250 nan 0.000 0.474 292 N N 1.345 120.011 118.700 -0.058 0.000 2.550 292 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 292 N C -0.146 175.286 175.510 -0.130 0.000 1.110 292 N CA 0.270 53.266 53.050 -0.089 0.000 0.912 292 N CB 0.141 38.580 38.487 -0.081 0.000 0.968 292 N HN 0.146 nan 8.380 nan 0.000 0.448 293 L N 0.981 122.144 121.223 -0.102 0.000 2.441 293 L HA 0.429 4.768 4.340 -0.001 0.000 0.270 293 L C -1.385 175.443 176.870 -0.069 0.000 0.973 293 L CA -0.610 54.162 54.840 -0.114 0.000 0.842 293 L CB 2.005 44.002 42.059 -0.105 0.000 1.239 293 L HN -0.327 nan 8.230 nan 0.000 0.406 294 V N 6.130 126.003 119.914 -0.069 0.000 2.777 294 V HA 0.506 4.625 4.120 -0.001 0.000 0.306 294 V C -0.539 175.556 176.094 0.001 0.000 1.112 294 V CA -0.474 61.814 62.300 -0.020 0.000 0.917 294 V CB 2.008 33.821 31.823 -0.017 0.000 1.018 294 V HN 0.587 nan 8.190 nan 0.000 0.426 295 I N 3.285 123.879 120.570 0.039 0.000 2.362 295 I HA 0.500 4.669 4.170 -0.001 0.000 0.289 295 I C -0.854 175.311 176.117 0.080 0.000 0.994 295 I CA -0.118 61.219 61.300 0.062 0.000 1.158 295 I CB 1.690 39.735 38.000 0.075 0.000 1.315 295 I HN 0.491 nan 8.210 nan 0.000 0.451 296 D N 7.544 127.991 120.400 0.077 0.000 2.453 296 D HA 0.488 5.127 4.640 -0.001 0.000 0.238 296 D C -0.611 175.750 176.300 0.102 0.000 1.088 296 D CA -0.204 53.846 54.000 0.084 0.000 0.854 296 D CB 1.010 41.841 40.800 0.053 0.000 1.076 296 D HN 0.281 nan 8.370 nan 0.000 0.533 297 I N 2.725 123.369 120.570 0.123 0.000 2.392 297 I HA 0.188 4.358 4.170 -0.001 0.000 0.295 297 I C -0.211 176.023 176.117 0.195 0.000 0.985 297 I CA -0.865 60.516 61.300 0.134 0.000 1.221 297 I CB 1.316 39.384 38.000 0.114 0.000 1.366 297 I HN 0.317 nan 8.210 nan 0.000 0.467 298 H N 4.765 123.868 119.070 0.056 0.000 2.541 298 H HA 0.593 5.149 4.556 -0.001 0.000 0.316 298 H C -0.103 175.255 175.328 0.050 0.000 1.043 298 H CA -0.609 55.471 56.048 0.053 0.000 1.232 298 H CB 1.044 30.831 29.762 0.041 0.000 1.406 298 H HN 0.684 nan 8.280 nan 0.000 0.469 299 G N 2.367 111.129 108.800 -0.064 0.000 2.613 299 G HA2 0.236 4.196 3.960 -0.001 0.000 0.303 299 G HA3 0.236 4.196 3.960 -0.001 0.000 0.303 299 G C 0.496 175.256 174.900 -0.234 0.000 1.312 299 G CA -0.216 44.823 45.100 -0.101 0.000 1.036 299 G HN 0.606 nan 8.290 nan 0.000 0.513 300 T N -0.228 114.245 114.554 -0.135 0.000 2.852 300 T HA 0.020 4.369 4.350 -0.001 0.000 0.256 300 T C 1.742 176.400 174.700 -0.069 0.000 1.038 300 T CA 0.854 62.876 62.100 -0.130 0.000 1.141 300 T CB -0.025 68.795 68.868 -0.080 0.000 0.869 300 T HN 0.382 nan 8.240 nan 0.000 0.439 301 K N 1.048 121.429 120.400 -0.031 0.000 2.446 301 K HA 0.460 4.779 4.320 -0.001 0.000 0.203 301 K C 0.614 177.209 176.600 -0.009 0.000 1.027 301 K CA -0.349 55.930 56.287 -0.013 0.000 1.166 301 K CB 0.792 33.285 32.500 -0.011 0.000 0.869 301 K HN 0.366 nan 8.250 nan 0.000 0.504 302 G N 0.462 109.275 108.800 0.022 0.000 2.321 302 G HA2 0.142 4.101 3.960 -0.001 0.000 0.296 302 G HA3 0.142 4.101 3.960 -0.001 0.000 0.296 302 G C -2.087 172.895 174.900 0.138 0.000 1.287 302 G CA -0.746 44.385 45.100 0.052 0.000 0.846 302 G HN 0.066 nan 8.290 nan 0.000 0.508 303 D N -0.954 119.537 120.400 0.152 0.000 2.756 303 D HA 0.676 5.315 4.640 -0.001 0.000 0.226 303 D C -0.963 175.482 176.300 0.242 0.000 1.186 303 D CA -0.323 53.803 54.000 0.209 0.000 0.845 303 D CB 2.620 43.537 40.800 0.194 0.000 1.610 303 D HN 0.342 nan 8.370 nan 0.000 0.465 304 L N 2.349 123.731 121.223 0.265 0.000 2.406 304 L HA 0.501 4.840 4.340 -0.001 0.000 0.272 304 L C -1.183 175.830 176.870 0.239 0.000 0.980 304 L CA -0.596 54.431 54.840 0.311 0.000 0.831 304 L CB 1.512 43.730 42.059 0.266 0.000 1.253 304 L HN 0.220 nan 8.230 nan 0.000 0.406 305 K N 4.922 125.483 120.400 0.270 0.000 2.463 305 K HA 0.631 4.951 4.320 -0.001 0.000 0.255 305 K C -1.241 175.494 176.600 0.225 0.000 0.942 305 K CA -0.431 55.996 56.287 0.233 0.000 0.814 305 K CB 1.575 34.216 32.500 0.236 0.000 1.122 305 K HN 0.454 nan 8.250 nan 0.000 0.425 306 I N 2.693 123.349 120.570 0.143 0.000 2.412 306 I HA 0.385 4.554 4.170 -0.001 0.000 0.296 306 I C -0.483 175.659 176.117 0.042 0.000 0.987 306 I CA -0.741 60.604 61.300 0.075 0.000 1.180 306 I CB 1.919 39.967 38.000 0.080 0.000 1.340 306 I HN 0.592 nan 8.210 nan 0.000 0.455 307 E N 2.993 123.180 120.200 -0.022 0.000 2.291 307 E HA 0.582 4.931 4.350 -0.001 0.000 0.276 307 E C -0.724 175.828 176.600 -0.080 0.000 0.896 307 E CA -0.471 55.917 56.400 -0.020 0.000 0.774 307 E CB 2.672 32.405 29.700 0.056 0.000 1.227 307 E HN 0.829 nan 8.360 nan 0.000 0.413 308 G N 1.046 109.807 108.800 -0.065 0.000 2.816 308 G HA2 0.333 4.292 3.960 -0.001 0.000 0.288 308 G HA3 0.333 4.292 3.960 -0.001 0.000 0.288 308 G C -0.345 174.526 174.900 -0.047 0.000 1.334 308 G CA -0.450 44.610 45.100 -0.067 0.000 0.978 308 G HN 0.478 nan 8.290 nan 0.000 0.493 309 D N -0.649 119.734 120.400 -0.030 0.000 2.449 309 D HA 0.303 4.942 4.640 -0.001 0.000 0.210 309 D C 0.860 177.151 176.300 -0.016 0.000 1.094 309 D CA 0.351 54.338 54.000 -0.022 0.000 0.846 309 D CB 1.206 42.002 40.800 -0.006 0.000 1.003 309 D HN 0.497 nan 8.370 nan 0.000 0.504 310 A N 0.566 123.385 122.820 -0.001 0.000 2.330 310 A HA 0.590 4.910 4.320 -0.001 0.000 0.313 310 A C 1.114 178.651 177.584 -0.079 0.000 1.124 310 A CA -0.502 51.540 52.037 0.009 0.000 0.774 310 A CB 1.434 20.528 19.000 0.157 0.000 1.198 310 A HN 0.016 nan 8.150 nan 0.000 0.465 311 G N 0.811 109.434 108.800 -0.295 0.000 3.028 311 G HA2 0.198 4.157 3.960 -0.001 0.000 0.205 311 G HA3 0.198 4.157 3.960 -0.001 0.000 0.205 311 G C -0.149 174.468 174.900 -0.472 0.000 1.182 311 G CA 0.345 45.214 45.100 -0.384 0.000 0.860 311 G HN 0.533 nan 8.290 nan 0.000 0.507 312 F N 0.104 120.077 119.950 0.039 0.000 2.318 312 F HA 0.261 4.787 4.527 -0.001 0.000 0.356 312 F C 1.377 177.213 175.800 0.060 0.000 1.109 312 F CA -0.690 57.335 58.000 0.042 0.000 1.234 312 F CB 1.439 40.470 39.000 0.052 0.000 1.545 312 F HN -0.077 nan 8.300 nan 0.000 0.534 313 V N 2.894 122.909 119.914 0.168 0.000 2.252 313 V HA -0.333 3.787 4.120 -0.001 0.000 0.249 313 V C 1.887 178.105 176.094 0.208 0.000 1.056 313 V CA 2.734 65.133 62.300 0.166 0.000 1.022 313 V CB -0.137 31.770 31.823 0.141 0.000 0.641 313 V HN 0.755 nan 8.190 nan 0.000 0.445 314 E N 0.099 120.412 120.200 0.189 0.000 2.169 314 E HA -0.280 4.069 4.350 -0.001 0.000 0.202 314 E C 1.778 178.497 176.600 0.198 0.000 1.016 314 E CA 2.370 58.876 56.400 0.175 0.000 0.817 314 E CB -0.350 29.355 29.700 0.008 0.000 0.736 314 E HN 0.735 nan 8.360 nan 0.000 0.462 315 I N -0.381 120.315 120.570 0.211 0.000 4.032 315 I HA 0.024 4.193 4.170 -0.001 0.000 0.313 315 I C 0.326 176.558 176.117 0.193 0.000 1.272 315 I CA -0.102 61.317 61.300 0.198 0.000 1.307 315 I CB 0.626 38.742 38.000 0.193 0.000 1.155 315 I HN -0.161 nan 8.210 nan 0.000 0.431 316 S N 1.819 117.651 115.700 0.220 0.000 2.565 316 S HA 0.162 4.631 4.470 -0.001 0.000 0.274 316 S C 0.054 174.794 174.600 0.233 0.000 1.309 316 S CA -0.345 57.971 58.200 0.194 0.000 1.043 316 S CB 0.621 63.914 63.200 0.155 0.000 0.939 316 S HN 0.203 nan 8.310 nan 0.000 0.504 317 N N 2.263 121.090 118.700 0.212 0.000 2.411 317 N HA 0.383 5.122 4.740 -0.001 0.000 0.259 317 N C -0.692 174.810 175.510 -0.013 0.000 1.103 317 N CA -0.053 53.176 53.050 0.298 0.000 0.954 317 N CB -0.127 38.524 38.487 0.273 0.000 1.085 317 N HN 0.493 nan 8.380 nan 0.000 0.485 318 L N 1.782 122.654 121.223 -0.585 0.000 2.535 318 L HA 0.718 5.058 4.340 -0.001 0.000 0.259 318 L C -0.415 175.849 176.870 -1.010 0.000 1.263 318 L CA -1.148 53.277 54.840 -0.692 0.000 1.282 318 L CB 0.461 42.133 42.059 -0.645 0.000 1.901 318 L HN 0.067 nan 8.230 nan 0.000 0.572 319 V N 0.825 120.291 119.914 -0.745 0.000 2.808 319 V HA 0.459 4.579 4.120 -0.001 0.000 0.308 319 V C -1.228 174.619 176.094 -0.412 0.000 1.099 319 V CA -0.382 61.606 62.300 -0.521 0.000 0.920 319 V CB 2.443 33.958 31.823 -0.513 0.000 1.014 319 V HN 0.378 nan 8.190 nan 0.000 0.425 320 L N 4.607 125.713 121.223 -0.196 0.000 2.322 320 L HA 0.659 4.999 4.340 -0.001 0.000 0.281 320 L C -1.466 175.325 176.870 -0.132 0.000 1.014 320 L CA -0.066 54.769 54.840 -0.008 0.000 0.815 320 L CB 1.530 43.823 42.059 0.391 0.000 1.247 320 L HN 0.587 nan 8.230 nan 0.000 0.421 321 Y N 5.161 125.598 120.300 0.228 0.000 2.328 321 Y HA 0.516 5.066 4.550 -0.001 0.000 0.336 321 Y C -0.495 175.584 175.900 0.298 0.000 0.960 321 Y CA -0.569 57.664 58.100 0.222 0.000 1.134 321 Y CB 1.614 40.151 38.460 0.129 0.000 1.166 321 Y HN 0.538 nan 8.280 nan 0.000 0.464 322 F N 3.657 123.780 119.950 0.288 0.000 2.631 322 F HA 0.768 5.294 4.527 -0.001 0.000 0.328 322 F C -2.156 173.808 175.800 0.273 0.000 1.067 322 F CA -1.614 56.524 58.000 0.230 0.000 0.969 322 F CB 1.877 40.964 39.000 0.145 0.000 1.332 322 F HN 0.397 nan 8.300 nan 0.000 0.490 323 Y N 2.276 121.739 120.300 -1.396 0.000 2.358 323 Y HA 0.644 5.193 4.550 -0.001 0.000 0.324 323 Y C -0.611 174.572 175.900 -1.194 0.000 1.123 323 Y CA -0.184 57.160 58.100 -1.261 0.000 1.067 323 Y CB 1.556 39.750 38.460 -0.444 0.000 1.230 323 Y HN 1.138 nan 8.280 nan 0.000 0.429 324 G N 4.153 111.851 108.800 -1.838 0.000 2.399 324 G HA2 0.228 4.188 3.960 -0.001 0.000 0.256 324 G HA3 0.228 4.188 3.960 -0.001 0.000 0.256 324 G C -1.354 173.335 174.900 -0.351 0.000 1.236 324 G CA -0.458 44.115 45.100 -0.878 0.000 0.914 324 G HN 1.069 nan 8.290 nan 0.000 0.482 325 I N -0.330 120.205 120.570 -0.059 0.000 2.496 325 I HA 0.390 4.559 4.170 -0.001 0.000 0.285 325 I C 1.452 177.628 176.117 0.098 0.000 1.080 325 I CA -0.472 60.828 61.300 -0.000 0.000 1.404 325 I CB 1.089 39.080 38.000 -0.015 0.000 1.403 325 I HN 0.611 nan 8.210 nan 0.000 0.539 326 K N 3.983 124.417 120.400 0.056 0.000 2.052 326 K HA -0.231 4.088 4.320 -0.001 0.000 0.215 326 K C 1.412 178.019 176.600 0.012 0.000 1.053 326 K CA 2.204 58.522 56.287 0.052 0.000 0.934 326 K CB -0.270 32.242 32.500 0.021 0.000 0.717 326 K HN 0.745 nan 8.250 nan 0.000 0.450 327 N N -0.786 117.913 118.700 -0.002 0.000 2.400 327 N HA 0.035 4.775 4.740 -0.001 0.000 0.228 327 N C 0.789 176.282 175.510 -0.028 0.000 1.023 327 N CA 1.187 54.224 53.050 -0.022 0.000 1.150 327 N CB 0.261 38.735 38.487 -0.021 0.000 1.452 327 N HN 0.285 nan 8.380 nan 0.000 0.605 363 E N 3.054 123.250 120.200 -0.007 0.000 1.963 363 E HA 0.085 4.434 4.350 -0.001 0.000 0.274 363 E C -0.521 176.056 176.600 -0.039 0.000 1.061 363 E CA -0.180 56.217 56.400 -0.006 0.000 0.847 363 E CB 0.359 30.061 29.700 0.004 0.000 1.083 363 E HN 0.056 nan 8.360 nan 0.000 0.402 364 Q N 2.057 121.818 119.800 -0.066 0.000 2.368 364 Q HA 0.285 4.624 4.340 -0.001 0.000 0.237 364 Q C -0.377 175.491 176.000 -0.219 0.000 0.987 364 Q CA -0.003 55.650 55.803 -0.249 0.000 0.896 364 Q CB 1.615 30.134 28.738 -0.365 0.000 1.241 364 Q HN 0.343 nan 8.270 nan 0.000 0.485 365 T N 1.538 115.828 114.554 -0.441 0.000 2.993 365 T HA 0.283 4.633 4.350 -0.001 0.000 0.312 365 T C -0.691 173.910 174.700 -0.166 0.000 1.115 365 T CA -0.665 61.339 62.100 -0.161 0.000 1.027 365 T CB 1.306 70.169 68.868 -0.009 0.000 1.116 365 T HN 0.378 nan 8.240 nan 0.000 0.464 366 M N 3.344 123.036 119.600 0.152 0.000 2.162 366 M HA 0.357 4.837 4.480 -0.001 0.000 0.356 366 M C 0.018 176.458 176.300 0.233 0.000 1.303 366 M CA -0.189 55.242 55.300 0.218 0.000 1.116 366 M CB 0.570 33.319 32.600 0.248 0.000 1.632 366 M HN 0.804 nan 8.290 nan 0.000 0.469 367 E N 3.544 123.945 120.200 0.335 0.000 2.238 367 E HA 0.570 4.919 4.350 -0.001 0.000 0.267 367 E C -1.971 174.851 176.600 0.369 0.000 0.887 367 E CA -0.813 55.819 56.400 0.386 0.000 0.769 367 E CB 2.071 32.085 29.700 0.523 0.000 1.187 367 E HN 0.410 nan 8.360 nan 0.000 0.416 368 V N 5.149 125.242 119.914 0.299 0.000 2.349 368 V HA 0.335 4.454 4.120 -0.001 0.000 0.284 368 V C -1.357 174.902 176.094 0.274 0.000 1.014 368 V CA -0.625 61.830 62.300 0.259 0.000 0.826 368 V CB 0.849 32.813 31.823 0.235 0.000 1.009 368 V HN 0.686 nan 8.190 nan 0.000 0.431 369 F N 6.625 126.627 119.950 0.087 0.000 2.308 369 F HA 0.692 5.219 4.527 -0.001 0.000 0.370 369 F C -0.498 175.440 175.800 0.230 0.000 1.100 369 F CA -0.685 57.392 58.000 0.129 0.000 1.108 369 F CB 0.380 39.457 39.000 0.128 0.000 1.293 369 F HN 0.642 nan 8.300 nan 0.000 0.478 370 H N 4.883 123.866 119.070 -0.145 0.000 2.851 370 H HA 0.591 5.147 4.556 -0.001 0.000 0.372 370 H C -1.847 173.394 175.328 -0.146 0.000 1.158 370 H CA -0.940 54.988 56.048 -0.199 0.000 1.159 370 H CB 1.781 31.466 29.762 -0.127 0.000 1.757 370 H HN 0.652 nan 8.280 nan 0.000 0.546 371 L N 5.116 125.873 121.223 -0.776 0.000 2.445 371 L HA 0.385 4.724 4.340 -0.001 0.000 0.252 371 L C 0.150 176.716 176.870 -0.507 0.000 1.105 371 L CA -0.569 53.983 54.840 -0.479 0.000 0.943 371 L CB 0.299 42.126 42.059 -0.387 0.000 1.277 371 L HN 0.578 nan 8.230 nan 0.000 0.465 372 R N 4.119 124.370 120.500 -0.415 0.000 2.538 372 R HA -0.129 4.211 4.340 -0.001 0.000 0.273 372 R C 0.735 177.030 176.300 -0.009 0.000 0.967 372 R CA 0.997 57.030 56.100 -0.111 0.000 1.101 372 R CB 0.121 30.445 30.300 0.040 0.000 0.908 372 R HN 0.833 nan 8.270 nan 0.000 0.411 373 N N 2.350 121.085 118.700 0.058 0.000 2.686 373 N HA -0.338 4.402 4.740 -0.001 0.000 0.261 373 N C -1.237 174.327 175.510 0.089 0.000 1.001 373 N CA 0.526 53.616 53.050 0.068 0.000 0.764 373 N CB -1.108 37.411 38.487 0.054 0.000 0.898 373 N HN 0.520 nan 8.380 nan 0.000 0.544 374 Y N 1.708 121.995 120.300 -0.021 0.000 2.320 374 Y HA 0.409 4.959 4.550 -0.001 0.000 0.324 374 Y C 0.001 175.912 175.900 0.017 0.000 1.190 374 Y CA -1.638 56.453 58.100 -0.015 0.000 1.215 374 Y CB 1.026 39.465 38.460 -0.035 0.000 1.221 374 Y HN 0.274 nan 8.280 nan 0.000 0.486 375 N N 3.209 121.545 118.700 -0.606 0.000 2.801 375 N HA 0.058 4.798 4.740 -0.001 0.000 0.235 375 N C 0.277 175.292 175.510 -0.825 0.000 1.069 375 N CA 0.417 53.159 53.050 -0.513 0.000 0.946 375 N CB 0.438 38.765 38.487 -0.267 0.000 1.212 375 N HN 0.803 nan 8.380 nan 0.000 0.509 376 S N 1.107 116.341 115.700 -0.775 0.000 2.383 376 S HA -0.113 4.356 4.470 -0.001 0.000 0.227 376 S C 1.895 176.406 174.600 -0.149 0.000 1.026 376 S CA 0.828 58.769 58.200 -0.433 0.000 0.981 376 S CB -0.411 62.803 63.200 0.023 0.000 0.818 376 S HN 0.186 nan 8.310 nan 0.000 0.472 377 V N 1.312 121.160 119.914 -0.110 0.000 2.324 377 V HA -0.147 3.972 4.120 -0.001 0.000 0.250 377 V C 2.454 178.498 176.094 -0.083 0.000 1.060 377 V CA 1.976 64.260 62.300 -0.025 0.000 1.042 377 V CB -0.613 31.203 31.823 -0.010 0.000 0.650 377 V HN 0.513 nan 8.190 nan 0.000 0.450 378 V N -0.653 119.166 119.914 -0.158 0.000 3.212 378 V HA 0.193 4.312 4.120 -0.001 0.000 0.244 378 V C 2.418 178.410 176.094 -0.170 0.000 1.151 378 V CA 1.148 63.336 62.300 -0.186 0.000 1.119 378 V CB -0.074 31.638 31.823 -0.184 0.000 0.838 378 V HN 0.533 nan 8.190 nan 0.000 0.470 379 G N 1.140 109.813 108.800 -0.211 0.000 2.514 379 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.217 379 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.217 379 G C 1.299 176.230 174.900 0.052 0.000 1.198 379 G CA 1.362 46.400 45.100 -0.103 0.000 0.780 379 G HN 0.525 nan 8.290 nan 0.000 0.565 380 N N 0.495 119.247 118.700 0.086 0.000 2.272 380 N HA -0.065 4.674 4.740 -0.001 0.000 0.185 380 N C 2.013 177.582 175.510 0.099 0.000 1.014 380 N CA 0.769 53.907 53.050 0.146 0.000 0.870 380 N CB -0.209 38.388 38.487 0.185 0.000 0.975 380 N HN 0.389 nan 8.380 nan 0.000 0.433 381 I N 0.176 120.750 120.570 0.007 0.000 2.277 381 I HA -0.122 4.048 4.170 -0.001 0.000 0.243 381 I C 2.161 178.293 176.117 0.024 0.000 1.094 381 I CA 0.262 61.561 61.300 -0.001 0.000 1.393 381 I CB -0.224 37.622 38.000 -0.257 0.000 1.078 381 I HN 0.020 nan 8.210 nan 0.000 0.417 382 L N 0.482 121.637 121.223 -0.114 0.000 2.030 382 L HA -0.378 3.961 4.340 -0.001 0.000 0.222 382 L C 2.713 179.614 176.870 0.052 0.000 1.082 382 L CA 1.937 56.714 54.840 -0.106 0.000 0.785 382 L CB -0.312 41.700 42.059 -0.080 0.000 0.895 382 L HN 0.141 nan 8.230 nan 0.000 0.439 383 R N -0.813 119.744 120.500 0.094 0.000 2.127 383 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 383 R C 2.139 178.532 176.300 0.156 0.000 1.134 383 R CA 1.560 57.737 56.100 0.129 0.000 0.975 383 R CB -0.230 30.152 30.300 0.137 0.000 0.865 383 R HN 0.411 nan 8.270 nan 0.000 0.447 384 I N -0.534 120.142 120.570 0.177 0.000 2.133 384 I HA -0.290 3.879 4.170 -0.001 0.000 0.238 384 I C 1.793 177.983 176.117 0.122 0.000 1.074 384 I CA 1.531 62.939 61.300 0.179 0.000 1.342 384 I CB -0.949 37.191 38.000 0.235 0.000 1.053 384 I HN 0.146 nan 8.210 nan 0.000 0.404 385 Y N 2.007 122.248 120.300 -0.098 0.000 2.096 385 Y HA -0.317 4.232 4.550 -0.001 0.000 0.276 385 Y C 2.700 178.580 175.900 -0.034 0.000 1.209 385 Y CA 2.089 60.045 58.100 -0.240 0.000 1.137 385 Y CB -0.748 37.400 38.460 -0.519 0.000 0.956 385 Y HN 0.365 nan 8.280 nan 0.000 0.506 386 E N -1.372 118.939 120.200 0.184 0.000 2.077 386 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 386 E C 2.345 179.068 176.600 0.204 0.000 0.989 386 E CA 1.381 57.903 56.400 0.204 0.000 0.800 386 E CB -0.543 29.258 29.700 0.168 0.000 0.746 386 E HN 0.256 nan 8.360 nan 0.000 0.452 387 S N 0.621 116.443 115.700 0.203 0.000 2.440 387 S HA -0.132 4.338 4.470 -0.001 0.000 0.240 387 S C 1.906 176.698 174.600 0.320 0.000 1.014 387 S CA 0.817 59.188 58.200 0.285 0.000 0.980 387 S CB -0.190 63.230 63.200 0.367 0.000 0.775 387 S HN 0.189 nan 8.310 nan 0.000 0.499 388 I N 0.880 121.505 120.570 0.092 0.000 2.235 388 I HA -0.057 4.113 4.170 -0.001 0.000 0.241 388 I C 2.641 178.785 176.117 0.045 0.000 1.085 388 I CA 0.966 62.196 61.300 -0.117 0.000 1.378 388 I CB -0.594 37.184 38.000 -0.370 0.000 1.076 388 I HN 0.211 nan 8.210 nan 0.000 0.415 389 A N 0.749 123.651 122.820 0.136 0.000 1.892 389 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 389 A C 1.931 179.633 177.584 0.196 0.000 1.188 389 A CA 2.287 54.368 52.037 0.072 0.000 0.631 389 A CB -0.814 18.315 19.000 0.216 0.000 0.822 389 A HN 0.377 nan 8.150 nan 0.000 0.447 390 D N -1.381 119.164 120.400 0.242 0.000 2.321 390 D HA -0.248 4.391 4.640 -0.001 0.000 0.194 390 D C 1.678 178.129 176.300 0.251 0.000 1.013 390 D CA 2.094 56.237 54.000 0.239 0.000 0.863 390 D CB -0.833 40.110 40.800 0.238 0.000 1.011 390 D HN 0.607 nan 8.370 nan 0.000 0.457 391 Y N 0.039 120.420 120.300 0.135 0.000 2.384 391 Y HA -0.250 4.299 4.550 -0.001 0.000 0.289 391 Y C 2.284 178.264 175.900 0.133 0.000 1.152 391 Y CA 1.930 60.099 58.100 0.114 0.000 1.258 391 Y CB -0.094 38.493 38.460 0.212 0.000 0.979 391 Y HN 0.175 nan 8.280 nan 0.000 0.549 392 H N -1.050 118.152 119.070 0.220 0.000 2.268 392 H HA 0.011 4.567 4.556 -0.001 0.000 0.313 392 H C 1.096 176.444 175.328 0.034 0.000 1.056 392 H CA 1.827 57.913 56.048 0.063 0.000 1.369 392 H CB -0.879 28.744 29.762 -0.233 0.000 1.422 392 H HN 0.227 nan 8.280 nan 0.000 0.520 393 F N 0.412 120.415 119.950 0.087 0.000 2.707 393 F HA 0.162 4.689 4.527 -0.001 0.000 0.299 393 F C -0.358 175.414 175.800 -0.046 0.000 1.259 393 F CA -0.318 57.666 58.000 -0.027 0.000 1.437 393 F CB 0.088 39.118 39.000 0.050 0.000 1.071 393 F HN 0.042 nan 8.300 nan 0.000 0.518 414 F N 2.303 122.331 119.950 0.131 0.000 2.506 414 F HA 0.163 4.690 4.527 -0.001 0.000 0.351 414 F C 0.569 176.357 175.800 -0.020 0.000 1.136 414 F CA -0.021 57.989 58.000 0.016 0.000 1.298 414 F CB 1.127 40.042 39.000 -0.140 0.000 1.145 414 F HN 0.741 nan 8.300 nan 0.000 0.593 415 D N 1.060 121.461 120.400 0.000 0.000 2.290 415 D HA 0.083 4.722 4.640 -0.001 0.000 0.224 415 D C -0.314 175.801 176.300 -0.308 0.000 0.967 415 D CA 1.051 54.983 54.000 -0.113 0.000 0.893 415 D CB 0.167 40.952 40.800 -0.024 0.000 1.037 415 D HN 0.490 nan 8.370 nan 0.000 0.477 416 K N -0.684 119.372 120.400 -0.573 0.000 2.578 416 K HA 0.186 4.506 4.320 -0.001 0.000 0.269 416 K C -0.211 175.924 176.600 -0.775 0.000 0.941 416 K CA -0.735 55.230 56.287 -0.536 0.000 0.847 416 K CB 1.505 33.831 32.500 -0.291 0.000 1.397 416 K HN -0.164 nan 8.250 nan 0.000 0.422 417 Q N 1.484 120.894 119.800 -0.650 0.000 2.245 417 Q HA 0.001 4.341 4.340 -0.001 0.000 0.201 417 Q C 0.987 176.862 176.000 -0.207 0.000 0.955 417 Q CA 1.964 57.485 55.803 -0.470 0.000 0.870 417 Q CB -0.291 28.267 28.738 -0.299 0.000 0.945 417 Q HN 0.970 nan 8.270 nan 0.000 0.461 418 G N 0.671 109.321 108.800 -0.250 0.000 2.634 418 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.318 418 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.318 418 G C 0.490 175.294 174.900 -0.160 0.000 1.207 418 G CA 0.756 45.638 45.100 -0.362 0.000 0.987 418 G HN 0.496 nan 8.290 nan 0.000 0.547 419 F N 2.198 122.144 119.950 -0.006 0.000 2.721 419 F HA 0.299 4.825 4.527 -0.001 0.000 0.301 419 F C 1.823 177.599 175.800 -0.039 0.000 1.096 419 F CA -0.260 57.696 58.000 -0.073 0.000 1.308 419 F CB 0.221 39.104 39.000 -0.196 0.000 1.086 419 F HN 0.082 nan 8.300 nan 0.000 0.587 420 R N 0.329 120.966 120.500 0.229 0.000 2.697 420 R HA -0.036 4.303 4.340 -0.001 0.000 0.265 420 R C 0.359 176.827 176.300 0.279 0.000 1.009 420 R CA 0.002 56.254 56.100 0.253 0.000 1.099 420 R CB 0.230 30.679 30.300 0.249 0.000 0.965 420 R HN 0.074 nan 8.270 nan 0.000 0.428 421 F N 0.963 121.010 119.950 0.162 0.000 2.149 421 F HA -0.051 4.475 4.527 -0.001 0.000 0.294 421 F C 0.947 176.852 175.800 0.175 0.000 1.095 421 F CA 1.030 59.133 58.000 0.171 0.000 1.276 421 F CB -0.048 39.002 39.000 0.083 0.000 1.023 421 F HN 0.503 nan 8.300 nan 0.000 0.480 422 E N -0.564 119.836 120.200 0.333 0.000 2.849 422 E HA 0.525 4.874 4.350 -0.001 0.000 0.257 422 E C 0.774 177.508 176.600 0.224 0.000 1.306 422 E CA -0.001 56.542 56.400 0.239 0.000 1.058 422 E CB -0.342 29.462 29.700 0.173 0.000 1.249 422 E HN 0.247 nan 8.360 nan 0.000 0.638 423 G N -0.882 108.036 108.800 0.198 0.000 2.632 423 G HA2 0.083 4.042 3.960 -0.001 0.000 0.224 423 G HA3 0.083 4.042 3.960 -0.001 0.000 0.224 423 G C -0.880 174.133 174.900 0.189 0.000 1.341 423 G CA -0.300 44.899 45.100 0.165 0.000 0.880 423 G HN 0.921 nan 8.290 nan 0.000 0.566 424 F N -3.027 117.048 119.950 0.209 0.000 2.703 424 F HA 0.764 5.290 4.527 -0.001 0.000 0.308 424 F C -2.841 172.896 175.800 -0.106 0.000 1.126 424 F CA -2.272 55.738 58.000 0.017 0.000 0.959 424 F CB 0.933 39.932 39.000 -0.002 0.000 1.297 424 F HN 0.600 nan 8.300 nan 0.000 0.441 425 P HA 0.352 nan 4.420 nan 0.000 0.274 425 P C -0.460 176.846 177.300 0.011 0.000 1.231 425 P CA -0.035 62.997 63.100 -0.114 0.000 0.790 425 P CB 1.478 33.091 31.700 -0.146 0.000 0.951 426 T N -1.633 112.860 114.554 -0.103 0.000 2.870 426 T HA 0.403 4.752 4.350 -0.001 0.000 0.277 426 T C 0.908 175.660 174.700 0.087 0.000 1.000 426 T CA -0.430 61.672 62.100 0.003 0.000 0.982 426 T CB 0.110 68.898 68.868 -0.132 0.000 1.249 426 T HN 0.011 nan 8.240 nan 0.000 0.589 427 F N 0.446 120.252 119.950 -0.240 0.000 2.293 427 F HA 0.157 4.683 4.527 -0.001 0.000 0.300 427 F C 2.419 177.877 175.800 -0.571 0.000 1.086 427 F CA 0.553 58.348 58.000 -0.342 0.000 1.375 427 F CB -1.013 37.781 39.000 -0.343 0.000 1.045 427 F HN 0.595 nan 8.300 nan 0.000 0.516 428 K N 0.853 121.024 120.400 -0.381 0.000 2.032 428 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 428 K C 1.691 178.159 176.600 -0.221 0.000 1.048 428 K CA 1.970 57.997 56.287 -0.433 0.000 0.927 428 K CB -0.386 31.990 32.500 -0.207 0.000 0.712 428 K HN 0.085 nan 8.250 nan 0.000 0.441 429 D N 0.289 120.592 120.400 -0.161 0.000 2.084 429 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 429 D C 1.892 178.148 176.300 -0.073 0.000 0.990 429 D CA 1.639 55.568 54.000 -0.118 0.000 0.826 429 D CB -0.400 40.315 40.800 -0.142 0.000 0.971 429 D HN 0.392 nan 8.370 nan 0.000 0.453 430 A N 0.802 123.605 122.820 -0.030 0.000 1.997 430 A HA -0.216 4.103 4.320 -0.001 0.000 0.221 430 A C 2.273 179.978 177.584 0.201 0.000 1.172 430 A CA 1.180 53.304 52.037 0.145 0.000 0.645 430 A CB -0.689 18.323 19.000 0.019 0.000 0.813 430 A HN 0.180 nan 8.150 nan 0.000 0.454 431 I N -0.107 120.454 120.570 -0.015 0.000 2.193 431 I HA -0.176 3.993 4.170 -0.001 0.000 0.240 431 I C 2.305 178.484 176.117 0.103 0.000 1.084 431 I CA 1.001 62.309 61.300 0.014 0.000 1.365 431 I CB -0.126 37.822 38.000 -0.085 0.000 1.064 431 I HN 0.339 nan 8.210 nan 0.000 0.410 432 I N -0.407 120.175 120.570 0.019 0.000 2.091 432 I HA -0.325 3.844 4.170 -0.001 0.000 0.239 432 I C 2.471 178.618 176.117 0.049 0.000 1.061 432 I CA 1.237 62.531 61.300 -0.010 0.000 1.317 432 I CB -0.917 37.032 38.000 -0.084 0.000 1.031 432 I HN 0.267 nan 8.210 nan 0.000 0.401 433 L N 1.050 122.299 121.223 0.043 0.000 1.941 433 L HA -0.315 4.024 4.340 -0.001 0.000 0.224 433 L C 2.511 179.478 176.870 0.161 0.000 1.081 433 L CA 2.236 57.084 54.840 0.014 0.000 0.784 433 L CB -1.487 40.429 42.059 -0.238 0.000 0.894 433 L HN 0.208 nan 8.230 nan 0.000 0.436 434 H N -0.704 118.509 119.070 0.238 0.000 2.278 434 H HA -0.292 4.264 4.556 -0.001 0.000 0.287 434 H C 2.407 177.822 175.328 0.146 0.000 1.107 434 H CA 2.781 58.976 56.048 0.244 0.000 1.192 434 H CB -0.096 29.773 29.762 0.178 0.000 1.346 434 H HN 0.251 nan 8.280 nan 0.000 0.478 435 R N -0.411 120.235 120.500 0.244 0.000 2.122 435 R HA -0.177 4.163 4.340 -0.001 0.000 0.236 435 R C 2.407 178.784 176.300 0.128 0.000 1.129 435 R CA 1.695 57.886 56.100 0.152 0.000 0.925 435 R CB -0.799 29.560 30.300 0.098 0.000 0.850 435 R HN 0.320 nan 8.270 nan 0.000 0.431 436 L N 0.618 121.908 121.223 0.112 0.000 2.129 436 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 436 L C 1.772 178.720 176.870 0.130 0.000 1.087 436 L CA 1.760 56.668 54.840 0.113 0.000 0.757 436 L CB -0.229 41.895 42.059 0.108 0.000 0.896 436 L HN 0.237 nan 8.230 nan 0.000 0.434 437 I N -0.585 120.070 120.570 0.141 0.000 2.353 437 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 437 I C 2.138 178.415 176.117 0.267 0.000 1.119 437 I CA 1.227 62.637 61.300 0.184 0.000 1.417 437 I CB -0.479 37.631 38.000 0.184 0.000 1.078 437 I HN 0.270 nan 8.210 nan 0.000 0.421 438 D N 1.018 121.548 120.400 0.217 0.000 2.123 438 D HA -0.209 4.430 4.640 -0.001 0.000 0.196 438 D C 2.235 178.664 176.300 0.215 0.000 0.992 438 D CA 1.534 55.669 54.000 0.226 0.000 0.833 438 D CB -0.019 40.861 40.800 0.133 0.000 0.954 438 D HN 0.294 nan 8.370 nan 0.000 0.455 439 A N 0.135 123.046 122.820 0.152 0.000 1.863 439 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 439 A C 2.588 180.233 177.584 0.102 0.000 1.233 439 A CA 2.884 54.990 52.037 0.115 0.000 0.655 439 A CB -1.278 17.785 19.000 0.105 0.000 0.839 439 A HN 0.188 nan 8.150 nan 0.000 0.454 440 V N -1.303 118.664 119.914 0.089 0.000 2.277 440 V HA -0.365 3.755 4.120 -0.001 0.000 0.253 440 V C 2.332 178.356 176.094 -0.118 0.000 1.067 440 V CA 2.584 64.876 62.300 -0.013 0.000 1.047 440 V CB -1.235 30.512 31.823 -0.126 0.000 0.649 440 V HN 0.530 nan 8.190 nan 0.000 0.447 441 F N -0.209 119.748 119.950 0.012 0.000 2.084 441 F HA -0.104 4.422 4.527 -0.001 0.000 0.296 441 F C 2.769 178.568 175.800 -0.001 0.000 1.111 441 F CA 1.978 59.974 58.000 -0.008 0.000 1.224 441 F CB -0.402 38.589 39.000 -0.015 0.000 0.991 441 F HN -0.129 nan 8.300 nan 0.000 0.471 442 R N -0.187 120.432 120.500 0.199 0.000 2.096 442 R HA -0.212 4.127 4.340 -0.001 0.000 0.240 442 R C 2.573 178.913 176.300 0.067 0.000 1.139 442 R CA 1.652 57.820 56.100 0.113 0.000 0.952 442 R CB -0.743 29.610 30.300 0.088 0.000 0.854 442 R HN 0.273 nan 8.270 nan 0.000 0.436 443 S N 0.899 116.627 115.700 0.046 0.000 2.365 443 S HA -0.256 4.214 4.470 -0.001 0.000 0.221 443 S C 1.715 176.312 174.600 -0.004 0.000 1.037 443 S CA 2.189 60.396 58.200 0.012 0.000 1.060 443 S CB -0.527 62.673 63.200 0.000 0.000 0.974 443 S HN 0.474 nan 8.310 nan 0.000 0.427 444 D N 0.735 121.119 120.400 -0.026 0.000 2.103 444 D HA -0.216 4.423 4.640 -0.001 0.000 0.190 444 D C 2.085 178.385 176.300 0.001 0.000 0.997 444 D CA 2.169 56.150 54.000 -0.032 0.000 0.833 444 D CB -0.608 40.151 40.800 -0.069 0.000 0.961 444 D HN 0.558 nan 8.370 nan 0.000 0.447 445 K N 0.049 120.467 120.400 0.031 0.000 2.000 445 K HA -0.243 4.076 4.320 -0.001 0.000 0.218 445 K C 2.221 178.834 176.600 0.022 0.000 1.053 445 K CA 1.975 58.284 56.287 0.037 0.000 0.946 445 K CB -0.244 32.291 32.500 0.058 0.000 0.723 445 K HN 0.232 nan 8.250 nan 0.000 0.446 446 E N 0.289 120.503 120.200 0.023 0.000 2.401 446 E HA -0.167 4.182 4.350 -0.001 0.000 0.199 446 E C -0.351 176.252 176.600 0.006 0.000 1.023 446 E CA 0.548 56.957 56.400 0.015 0.000 0.859 446 E CB 0.038 29.748 29.700 0.018 0.000 0.780 446 E HN 0.314 nan 8.360 nan 0.000 0.523 447 E N 0.471 120.671 120.200 0.000 0.000 2.230 447 E HA -0.216 4.133 4.350 -0.001 0.000 0.206 447 E C -0.948 175.646 176.600 -0.010 0.000 1.309 447 E CA 0.743 57.138 56.400 -0.009 0.000 0.697 447 E CB -0.655 29.041 29.700 -0.007 0.000 1.146 447 E HN 0.051 nan 8.360 nan 0.000 0.363 448 K N -0.649 119.744 120.400 -0.012 0.000 2.499 448 K HA 0.516 4.836 4.320 -0.001 0.000 0.277 448 K C -1.011 175.576 176.600 -0.022 0.000 1.025 448 K CA -0.822 55.457 56.287 -0.013 0.000 0.900 448 K CB 2.181 34.679 32.500 -0.003 0.000 1.494 448 K HN -0.047 nan 8.250 nan 0.000 0.442 449 T N 1.998 116.539 114.554 -0.022 0.000 2.786 449 T HA 0.510 4.859 4.350 -0.001 0.000 0.283 449 T C -0.897 173.794 174.700 -0.014 0.000 0.992 449 T CA -0.594 61.486 62.100 -0.033 0.000 0.954 449 T CB 0.259 69.100 68.868 -0.045 0.000 0.934 449 T HN 0.254 nan 8.240 nan 0.000 0.440 450 L N 2.543 123.762 121.223 -0.007 0.000 2.322 450 L HA 0.675 5.014 4.340 -0.001 0.000 0.269 450 L C 0.034 176.918 176.870 0.023 0.000 1.012 450 L CA -1.193 53.654 54.840 0.012 0.000 0.815 450 L CB 1.139 43.212 42.059 0.022 0.000 1.295 450 L HN 0.442 nan 8.230 nan 0.000 0.438 451 D N 0.324 120.745 120.400 0.035 0.000 2.295 451 D HA 0.302 4.942 4.640 -0.001 0.000 0.248 451 D C -0.332 176.007 176.300 0.065 0.000 1.154 451 D CA -0.310 53.721 54.000 0.052 0.000 0.857 451 D CB 1.451 42.280 40.800 0.048 0.000 1.117 451 D HN 0.259 nan 8.370 nan 0.000 0.468 452 V N 3.778 123.748 119.914 0.093 0.000 2.955 452 V HA 0.090 4.209 4.120 -0.001 0.000 0.379 452 V C 1.028 177.181 176.094 0.098 0.000 1.288 452 V CA 0.188 62.549 62.300 0.102 0.000 1.358 452 V CB -0.295 31.615 31.823 0.145 0.000 1.406 452 V HN 0.694 nan 8.190 nan 0.000 0.569 453 S N -1.563 114.183 115.700 0.078 0.000 2.574 453 S HA 0.313 4.783 4.470 -0.001 0.000 0.242 453 S C 1.022 175.644 174.600 0.036 0.000 0.982 453 S CA -0.322 57.920 58.200 0.069 0.000 0.977 453 S CB 0.204 63.454 63.200 0.082 0.000 0.814 453 S HN 0.528 nan 8.310 nan 0.000 0.464 454 K N 0.363 120.774 120.400 0.019 0.000 2.462 454 K HA 0.305 4.624 4.320 -0.001 0.000 0.201 454 K C 1.294 177.884 176.600 -0.017 0.000 1.268 454 K CA 0.128 56.420 56.287 0.010 0.000 0.933 454 K CB 0.090 32.603 32.500 0.020 0.000 1.162 454 K HN 0.189 nan 8.250 nan 0.000 0.527 455 I N 3.152 123.707 120.570 -0.025 0.000 2.267 455 I HA -0.408 3.761 4.170 -0.001 0.000 0.239 455 I C 2.321 178.369 176.117 -0.114 0.000 0.984 455 I CA 1.850 63.116 61.300 -0.056 0.000 1.272 455 I CB -1.403 36.560 38.000 -0.062 0.000 0.976 455 I HN 0.387 nan 8.210 nan 0.000 0.407 456 M N -0.343 119.128 119.600 -0.215 0.000 2.706 456 M HA -0.017 4.463 4.480 -0.001 0.000 0.253 456 M C 1.068 177.321 176.300 -0.078 0.000 1.063 456 M CA 1.294 56.444 55.300 -0.250 0.000 1.067 456 M CB -1.651 30.756 32.600 -0.322 0.000 1.423 456 M HN 0.135 nan 8.290 nan 0.000 0.530 457 I N 0.000 120.549 120.570 -0.035 0.000 2.984 457 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 457 I CA 0.000 61.303 61.300 0.006 0.000 1.566 457 I CB 0.000 38.005 38.000 0.009 0.000 1.214 457 I HN 0.000 nan 8.210 nan 0.000 0.494