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 1jd2_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 T N 3.091 117.643 114.554 -0.005 0.000 2.890 2 T HA 0.715 5.065 4.350 -0.000 0.000 0.295 2 T C -0.341 174.367 174.700 0.013 0.000 0.993 2 T CA -0.688 61.409 62.100 -0.004 0.000 0.979 2 T CB 0.353 69.208 68.868 -0.022 0.000 0.967 2 T HN 0.708 nan 8.240 nan 0.000 0.441 3 I N 0.891 121.477 120.570 0.026 0.000 2.545 3 I HA 0.939 5.109 4.170 -0.000 0.000 0.292 3 I C -0.515 175.630 176.117 0.047 0.000 1.040 3 I CA -1.433 59.894 61.300 0.045 0.000 1.068 3 I CB 2.033 40.070 38.000 0.062 0.000 1.251 3 I HN 0.458 nan 8.210 nan 0.000 0.424 4 V N 1.520 121.472 119.914 0.063 0.000 3.130 4 V HA 1.069 5.189 4.120 -0.000 0.000 0.310 4 V C -0.248 175.903 176.094 0.095 0.000 1.158 4 V CA -0.397 61.949 62.300 0.076 0.000 1.029 4 V CB 1.513 33.389 31.823 0.088 0.000 1.057 4 V HN 1.169 nan 8.190 nan 0.000 0.436 5 G N 0.607 109.472 108.800 0.108 0.000 2.741 5 G HA2 0.650 4.609 3.960 -0.000 0.000 0.293 5 G HA3 0.650 4.609 3.960 -0.000 0.000 0.293 5 G C -1.696 173.308 174.900 0.172 0.000 1.457 5 G CA -0.552 44.622 45.100 0.124 0.000 1.098 5 G HN 1.182 nan 8.290 nan 0.000 0.536 6 V N 2.010 122.057 119.914 0.220 0.000 2.623 6 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 6 V C 0.042 176.347 176.094 0.351 0.000 1.054 6 V CA -1.075 61.421 62.300 0.326 0.000 0.882 6 V CB 1.878 33.910 31.823 0.347 0.000 1.002 6 V HN 0.760 nan 8.190 nan 0.000 0.424 7 K N 3.681 124.313 120.400 0.386 0.000 2.144 7 K HA 0.688 5.007 4.320 -0.000 0.000 0.270 7 K C -0.981 175.861 176.600 0.403 0.000 1.005 7 K CA -0.329 56.135 56.287 0.294 0.000 0.932 7 K CB 1.101 33.728 32.500 0.212 0.000 1.021 7 K HN 0.624 nan 8.250 nan 0.000 0.462 8 F N 1.550 121.593 119.950 0.155 0.000 2.650 8 F HA 0.319 4.846 4.527 -0.000 0.000 0.320 8 F C 1.009 176.844 175.800 0.058 0.000 1.091 8 F CA -1.210 56.842 58.000 0.086 0.000 0.962 8 F CB 0.287 39.313 39.000 0.043 0.000 1.363 8 F HN 0.602 nan 8.300 nan 0.000 0.482 9 N N 0.913 119.715 118.700 0.170 0.000 2.165 9 N HA -0.314 4.426 4.740 -0.000 0.000 0.198 9 N C 0.181 175.638 175.510 -0.088 0.000 0.999 9 N CA 2.465 55.541 53.050 0.042 0.000 0.893 9 N CB -0.645 37.894 38.487 0.087 0.000 1.025 9 N HN 0.834 nan 8.380 nan 0.000 0.456 10 N N -0.721 117.846 118.700 -0.221 0.000 2.547 10 N HA 0.391 5.131 4.740 -0.000 0.000 0.285 10 N C -0.571 174.666 175.510 -0.455 0.000 1.600 10 N CA 0.257 53.176 53.050 -0.219 0.000 0.872 10 N CB 0.862 39.344 38.487 -0.008 0.000 1.412 10 N HN 0.541 nan 8.380 nan 0.000 0.489 11 G N -1.016 107.131 108.800 -1.088 0.000 2.393 11 G HA2 0.453 4.413 3.960 -0.000 0.000 0.264 11 G HA3 0.453 4.413 3.960 -0.000 0.000 0.264 11 G C -2.022 172.262 174.900 -1.026 0.000 1.221 11 G CA 0.078 44.585 45.100 -0.987 0.000 0.912 11 G HN 0.379 nan 8.290 nan 0.000 0.483 12 V N -1.408 118.323 119.914 -0.306 0.000 3.225 12 V HA 0.778 4.898 4.120 -0.000 0.000 0.293 12 V C -1.522 174.780 176.094 0.345 0.000 1.405 12 V CA 0.033 62.396 62.300 0.106 0.000 1.038 12 V CB 1.728 33.554 31.823 0.006 0.000 1.123 12 V HN 1.905 nan 8.190 nan 0.000 0.447 13 V N 6.008 126.099 119.914 0.295 0.000 3.114 13 V HA 0.834 4.954 4.120 -0.000 0.000 0.308 13 V C -1.257 174.922 176.094 0.143 0.000 1.168 13 V CA -0.085 62.328 62.300 0.188 0.000 1.015 13 V CB 2.118 34.038 31.823 0.161 0.000 1.050 13 V HN 1.218 nan 8.190 nan 0.000 0.433 14 I N 2.354 122.984 120.570 0.100 0.000 3.095 14 I HA 1.051 5.221 4.170 -0.000 0.000 0.310 14 I C -0.712 175.458 176.117 0.088 0.000 1.196 14 I CA -0.750 60.612 61.300 0.104 0.000 0.985 14 I CB 1.982 40.051 38.000 0.116 0.000 1.250 14 I HN 1.040 nan 8.210 nan 0.000 0.446 15 A N 2.196 125.070 122.820 0.089 0.000 2.599 15 A HA 1.026 5.346 4.320 -0.000 0.000 0.290 15 A C -1.368 176.256 177.584 0.066 0.000 1.101 15 A CA -0.148 51.935 52.037 0.077 0.000 0.674 15 A CB 1.604 20.651 19.000 0.078 0.000 1.277 15 A HN 1.973 nan 8.150 nan 0.000 0.419 16 A N 0.283 123.132 122.820 0.049 0.000 2.601 16 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 16 A C -0.647 176.941 177.584 0.007 0.000 1.075 16 A CA 0.033 52.090 52.037 0.034 0.000 0.671 16 A CB 0.565 19.595 19.000 0.051 0.000 1.277 16 A HN 1.258 nan 8.150 nan 0.000 0.417 17 D N -0.369 120.024 120.400 -0.012 0.000 2.315 17 D HA 0.327 4.967 4.640 -0.000 0.000 0.275 17 D C 0.536 176.825 176.300 -0.019 0.000 1.218 17 D CA 0.894 54.870 54.000 -0.040 0.000 1.040 17 D CB 0.347 41.107 40.800 -0.067 0.000 1.123 17 D HN 0.933 nan 8.370 nan 0.000 0.541 18 T N -4.204 110.333 114.554 -0.027 0.000 3.567 18 T HA 0.175 4.525 4.350 -0.000 0.000 0.314 18 T C 0.301 174.998 174.700 -0.005 0.000 0.942 18 T CA -0.719 61.377 62.100 -0.007 0.000 0.997 18 T CB -0.146 68.718 68.868 -0.007 0.000 1.205 18 T HN 0.498 nan 8.240 nan 0.000 0.518 19 R N 1.308 121.801 120.500 -0.012 0.000 2.294 19 R HA 0.682 5.022 4.340 -0.000 0.000 0.319 19 R C -0.955 175.349 176.300 0.007 0.000 0.984 19 R CA -0.248 55.847 56.100 -0.008 0.000 0.861 19 R CB 1.134 31.420 30.300 -0.023 0.000 1.104 19 R HN 0.190 nan 8.270 nan 0.000 0.451 20 S N 2.560 118.268 115.700 0.014 0.000 2.500 20 S HA 0.576 5.046 4.470 -0.000 0.000 0.301 20 S C -1.154 173.456 174.600 0.017 0.000 1.092 20 S CA -0.436 57.777 58.200 0.022 0.000 1.030 20 S CB 1.482 64.699 63.200 0.028 0.000 1.031 20 S HN 0.729 nan 8.310 nan 0.000 0.483 21 T N 1.918 116.483 114.554 0.018 0.000 2.916 21 T HA 0.491 4.841 4.350 -0.000 0.000 0.305 21 T C -1.043 173.667 174.700 0.016 0.000 1.119 21 T CA -0.803 61.306 62.100 0.015 0.000 1.008 21 T CB 1.557 70.432 68.868 0.012 0.000 1.129 21 T HN 0.543 nan 8.240 nan 0.000 0.480 22 Q N 1.471 121.279 119.800 0.014 0.000 2.563 22 Q HA 0.507 4.847 4.340 -0.000 0.000 0.232 22 Q C 1.037 177.044 176.000 0.012 0.000 1.106 22 Q CA 0.525 56.336 55.803 0.014 0.000 0.913 22 Q CB 0.206 28.951 28.738 0.012 0.000 1.175 22 Q HN 1.263 nan 8.270 nan 0.000 0.540 23 G N 3.295 112.103 108.800 0.013 0.000 2.536 23 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.277 23 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.277 23 G C -1.777 173.129 174.900 0.011 0.000 1.155 23 G CA 0.016 45.123 45.100 0.012 0.000 0.960 23 G HN 0.586 nan 8.290 nan 0.000 0.544 24 P HA 0.361 nan 4.420 nan 0.000 0.267 24 P C 0.075 177.381 177.300 0.010 0.000 1.289 24 P CA 0.196 63.302 63.100 0.010 0.000 0.866 24 P CB 0.364 32.070 31.700 0.010 0.000 1.309 25 I N 0.947 121.523 120.570 0.010 0.000 2.354 25 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 25 I C 0.481 176.604 176.117 0.010 0.000 0.989 25 I CA -1.492 59.813 61.300 0.009 0.000 1.188 25 I CB 1.735 39.740 38.000 0.008 0.000 1.342 25 I HN -0.329 nan 8.210 nan 0.000 0.457 26 V N 6.693 126.612 119.914 0.009 0.000 2.421 26 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 26 V C 1.398 177.498 176.094 0.011 0.000 1.031 26 V CA 0.227 62.533 62.300 0.009 0.000 1.032 26 V CB 0.576 32.404 31.823 0.008 0.000 1.009 26 V HN 0.997 nan 8.190 nan 0.000 0.477 27 A N 4.056 126.884 122.820 0.012 0.000 1.898 27 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 27 A C 0.991 178.584 177.584 0.015 0.000 1.183 27 A CA 0.886 52.931 52.037 0.014 0.000 0.622 27 A CB 0.059 19.069 19.000 0.016 0.000 0.824 27 A HN 0.717 nan 8.150 nan 0.000 0.444 28 D N -1.147 119.263 120.400 0.017 0.000 2.686 28 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 28 D C -0.149 176.160 176.300 0.015 0.000 1.260 28 D CA -0.396 53.615 54.000 0.018 0.000 0.910 28 D CB 1.159 41.974 40.800 0.024 0.000 1.323 28 D HN 0.085 nan 8.370 nan 0.000 0.561 29 K N 1.949 122.356 120.400 0.013 0.000 2.589 29 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 29 K C 0.393 176.997 176.600 0.006 0.000 1.029 29 K CA 0.248 56.540 56.287 0.008 0.000 1.031 29 K CB -0.015 32.491 32.500 0.009 0.000 0.821 29 K HN 0.342 nan 8.250 nan 0.000 0.502 30 N N 0.688 119.396 118.700 0.013 0.000 2.968 30 N HA -0.006 4.734 4.740 -0.000 0.000 0.192 30 N C -1.060 174.467 175.510 0.027 0.000 1.357 30 N CA -0.400 52.659 53.050 0.015 0.000 1.069 30 N CB 0.081 38.577 38.487 0.015 0.000 1.596 30 N HN 0.173 nan 8.380 nan 0.000 0.588 31 C N 0.650 119.968 119.300 0.030 0.000 2.398 31 C HA 0.890 5.350 4.460 -0.000 0.000 0.364 31 C C 1.115 176.134 174.990 0.050 0.000 1.219 31 C CA -0.366 58.678 59.018 0.043 0.000 2.312 31 C CB 0.295 28.062 27.740 0.045 0.000 2.428 31 C HN 0.521 nan 8.230 nan 0.000 0.564 32 A N 3.129 125.986 122.820 0.061 0.000 2.302 32 A HA 0.446 4.766 4.320 -0.000 0.000 0.295 32 A C 0.758 178.332 177.584 -0.016 0.000 1.235 32 A CA -0.429 51.643 52.037 0.057 0.000 0.876 32 A CB 0.033 19.090 19.000 0.095 0.000 1.133 32 A HN 0.979 nan 8.150 nan 0.000 0.533 33 K N 1.762 122.144 120.400 -0.029 0.000 2.372 33 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 33 K C -0.686 175.771 176.600 -0.238 0.000 1.022 33 K CA -0.111 56.139 56.287 -0.063 0.000 1.125 33 K CB 0.163 32.693 32.500 0.050 0.000 0.855 33 K HN 0.448 nan 8.250 nan 0.000 0.524 34 L N 1.751 122.805 121.223 -0.283 0.000 2.307 34 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 34 L C -0.339 176.283 176.870 -0.413 0.000 1.023 34 L CA -0.484 54.281 54.840 -0.125 0.000 0.810 34 L CB 0.875 43.075 42.059 0.234 0.000 1.231 34 L HN 0.118 nan 8.230 nan 0.000 0.423 35 H N 2.921 122.078 119.070 0.145 0.000 2.637 35 H HA 0.389 4.945 4.556 -0.000 0.000 0.363 35 H C -0.566 174.569 175.328 -0.322 0.000 1.131 35 H CA -0.787 55.215 56.048 -0.076 0.000 1.183 35 H CB 2.285 32.006 29.762 -0.067 0.000 1.637 35 H HN 0.445 nan 8.280 nan 0.000 0.531 36 R N 2.938 123.042 120.500 -0.660 0.000 2.265 36 R HA 0.241 4.581 4.340 -0.000 0.000 0.314 36 R C 0.126 176.081 176.300 -0.574 0.000 1.053 36 R CA -0.158 55.200 56.100 -1.237 0.000 0.931 36 R CB 0.386 29.870 30.300 -1.361 0.000 1.024 36 R HN 0.649 nan 8.270 nan 0.000 0.457 37 I N 1.579 121.871 120.570 -0.463 0.000 2.685 37 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 37 I C 0.506 176.495 176.117 -0.214 0.000 1.102 37 I CA 0.472 61.632 61.300 -0.234 0.000 1.442 37 I CB 0.365 38.290 38.000 -0.124 0.000 1.194 37 I HN 0.682 nan 8.210 nan 0.000 0.448 38 S N -1.025 114.543 115.700 -0.221 0.000 2.607 38 S HA 0.404 4.874 4.470 -0.000 0.000 0.273 38 S C -2.321 172.209 174.600 -0.117 0.000 1.148 38 S CA -1.180 56.945 58.200 -0.124 0.000 0.833 38 S CB 1.480 64.660 63.200 -0.033 0.000 1.130 38 S HN -0.236 nan 8.310 nan 0.000 0.470 39 P HA -0.146 nan 4.420 nan 0.000 0.220 39 P C 0.221 177.688 177.300 0.277 0.000 1.155 39 P CA 1.723 64.883 63.100 0.101 0.000 0.880 39 P CB -0.010 31.745 31.700 0.092 0.000 0.790 40 K N -1.416 119.116 120.400 0.220 0.000 2.758 40 K HA 0.341 4.661 4.320 -0.000 0.000 0.208 40 K C -0.240 176.540 176.600 0.299 0.000 1.091 40 K CA -0.094 56.367 56.287 0.291 0.000 1.059 40 K CB 0.486 33.095 32.500 0.182 0.000 0.801 40 K HN 0.133 nan 8.250 nan 0.000 0.470 41 I N 0.914 121.667 120.570 0.304 0.000 2.531 41 I HA 0.301 4.471 4.170 -0.000 0.000 0.283 41 I C -1.465 174.784 176.117 0.220 0.000 1.083 41 I CA -0.712 60.734 61.300 0.243 0.000 1.071 41 I CB 1.071 39.134 38.000 0.105 0.000 1.210 41 I HN 0.026 nan 8.210 nan 0.000 0.450 42 W N 5.605 126.941 121.300 0.061 0.000 2.781 42 W HA 0.693 5.353 4.660 -0.000 0.000 0.345 42 W C -0.369 176.198 176.519 0.080 0.000 1.085 42 W CA -0.673 56.706 57.345 0.056 0.000 1.198 42 W CB 1.655 31.142 29.460 0.045 0.000 1.423 42 W HN 0.367 nan 8.180 nan 0.000 0.532 43 C N 2.258 121.747 119.300 0.315 0.000 2.698 43 C HA 0.929 5.389 4.460 -0.000 0.000 0.309 43 C C -0.457 174.704 174.990 0.285 0.000 1.186 43 C CA -0.449 58.717 59.018 0.247 0.000 1.474 43 C CB 0.026 27.868 27.740 0.170 0.000 2.020 43 C HN 0.801 nan 8.230 nan 0.000 0.474 44 A N 3.227 126.186 122.820 0.232 0.000 2.337 44 A HA 0.927 5.247 4.320 -0.000 0.000 0.329 44 A C -0.065 177.645 177.584 0.211 0.000 1.146 44 A CA 0.065 52.229 52.037 0.212 0.000 0.800 44 A CB 1.129 20.220 19.000 0.151 0.000 1.220 44 A HN 1.748 nan 8.150 nan 0.000 0.472 45 G N -0.250 108.698 108.800 0.246 0.000 2.571 45 G HA2 0.782 4.742 3.960 -0.000 0.000 0.304 45 G HA3 0.782 4.742 3.960 -0.000 0.000 0.304 45 G C -0.738 174.260 174.900 0.164 0.000 1.314 45 G CA 0.110 45.328 45.100 0.196 0.000 0.975 45 G HN 1.576 nan 8.290 nan 0.000 0.485 46 A N 0.018 122.929 122.820 0.152 0.000 2.454 46 A HA 1.072 5.392 4.320 -0.000 0.000 0.302 46 A C 0.451 178.162 177.584 0.212 0.000 1.079 46 A CA 0.310 52.434 52.037 0.145 0.000 0.731 46 A CB 1.673 20.736 19.000 0.104 0.000 1.299 46 A HN 2.576 nan 8.150 nan 0.000 0.413 47 G N -0.505 108.402 108.800 0.178 0.000 2.250 47 G HA2 0.260 4.220 3.960 -0.000 0.000 0.189 47 G HA3 0.260 4.220 3.960 -0.000 0.000 0.189 47 G C -0.254 174.717 174.900 0.119 0.000 1.298 47 G CA -0.079 45.158 45.100 0.228 0.000 1.246 47 G HN 1.366 nan 8.290 nan 0.000 0.513 48 T N 2.278 116.882 114.554 0.084 0.000 2.751 48 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 48 T C 1.759 176.478 174.700 0.031 0.000 0.919 48 T CA 1.037 63.162 62.100 0.042 0.000 1.136 48 T CB 1.124 70.000 68.868 0.014 0.000 0.875 48 T HN 1.618 nan 8.240 nan 0.000 0.532 49 A N 4.266 127.109 122.820 0.039 0.000 1.896 49 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 49 A C 2.573 180.169 177.584 0.019 0.000 1.206 49 A CA 2.230 54.292 52.037 0.043 0.000 0.647 49 A CB -1.237 17.789 19.000 0.044 0.000 0.828 49 A HN 0.952 nan 8.150 nan 0.000 0.455 50 A N -0.607 122.214 122.820 0.002 0.000 1.902 50 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 50 A C 1.783 179.337 177.584 -0.051 0.000 1.181 50 A CA 1.959 53.984 52.037 -0.020 0.000 0.623 50 A CB -0.639 18.349 19.000 -0.021 0.000 0.818 50 A HN 0.519 nan 8.150 nan 0.000 0.443 51 D N -0.283 120.084 120.400 -0.055 0.000 2.144 51 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 51 D C 2.344 178.581 176.300 -0.105 0.000 0.984 51 D CA 2.053 56.002 54.000 -0.085 0.000 0.834 51 D CB -0.744 40.001 40.800 -0.092 0.000 0.955 51 D HN 0.644 nan 8.370 nan 0.000 0.465 52 T N -0.647 113.853 114.554 -0.091 0.000 2.720 52 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 52 T C 1.915 176.402 174.700 -0.356 0.000 1.037 52 T CA 1.588 63.596 62.100 -0.153 0.000 1.144 52 T CB -0.214 68.635 68.868 -0.032 0.000 0.864 52 T HN 0.017 nan 8.240 nan 0.000 0.444 53 E N 1.963 121.999 120.200 -0.273 0.000 2.072 53 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 53 E C 2.316 178.784 176.600 -0.219 0.000 0.985 53 E CA 1.255 57.474 56.400 -0.301 0.000 0.801 53 E CB -0.831 28.821 29.700 -0.080 0.000 0.750 53 E HN 0.614 nan 8.360 nan 0.000 0.452 54 A N 0.303 123.034 122.820 -0.150 0.000 1.841 54 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 54 A C 2.504 180.010 177.584 -0.130 0.000 1.195 54 A CA 1.572 53.537 52.037 -0.119 0.000 0.611 54 A CB -1.106 17.838 19.000 -0.094 0.000 0.835 54 A HN 0.250 nan 8.150 nan 0.000 0.443 55 V N -0.505 119.337 119.914 -0.120 0.000 2.720 55 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 55 V C 2.517 178.527 176.094 -0.142 0.000 1.082 55 V CA 2.657 64.899 62.300 -0.097 0.000 1.101 55 V CB -0.607 31.207 31.823 -0.015 0.000 0.693 55 V HN 0.654 nan 8.190 nan 0.000 0.479 56 T N -1.008 113.430 114.554 -0.193 0.000 2.809 56 T HA -0.133 4.217 4.350 -0.000 0.000 0.260 56 T C 1.807 176.410 174.700 -0.162 0.000 1.039 56 T CA 1.609 63.588 62.100 -0.201 0.000 1.141 56 T CB -0.010 68.638 68.868 -0.368 0.000 0.869 56 T HN 0.577 nan 8.240 nan 0.000 0.437 57 Q N 0.158 119.863 119.800 -0.158 0.000 1.990 57 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 57 Q C 2.371 178.298 176.000 -0.121 0.000 0.980 57 Q CA 1.207 56.936 55.803 -0.124 0.000 0.832 57 Q CB -0.430 28.248 28.738 -0.101 0.000 0.897 57 Q HN 0.325 nan 8.270 nan 0.000 0.427 58 L N 0.963 122.107 121.223 -0.132 0.000 1.991 58 L HA -0.275 4.065 4.340 -0.000 0.000 0.221 58 L C 2.091 178.869 176.870 -0.153 0.000 1.079 58 L CA 1.867 56.619 54.840 -0.146 0.000 0.778 58 L CB -0.624 41.316 42.059 -0.198 0.000 0.893 58 L HN 0.167 nan 8.230 nan 0.000 0.437 59 I N 0.091 120.560 120.570 -0.168 0.000 2.226 59 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 59 I C 2.567 178.614 176.117 -0.117 0.000 1.100 59 I CA 1.539 62.749 61.300 -0.149 0.000 1.374 59 I CB -1.454 36.462 38.000 -0.140 0.000 1.057 59 I HN 0.386 nan 8.210 nan 0.000 0.413 60 G N -0.818 107.912 108.800 -0.116 0.000 2.513 60 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.219 60 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.219 60 G C 1.824 176.670 174.900 -0.089 0.000 1.160 60 G CA 1.399 46.433 45.100 -0.110 0.000 0.767 60 G HN 0.449 nan 8.290 nan 0.000 0.571 61 S N 0.748 116.396 115.700 -0.087 0.000 2.349 61 S HA -0.174 4.296 4.470 -0.000 0.000 0.216 61 S C 2.333 176.900 174.600 -0.055 0.000 1.033 61 S CA 1.575 59.735 58.200 -0.066 0.000 1.021 61 S CB -0.548 62.611 63.200 -0.068 0.000 0.968 61 S HN 0.402 nan 8.310 nan 0.000 0.426 62 N N 1.366 120.022 118.700 -0.073 0.000 2.247 62 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 62 N C 1.679 177.162 175.510 -0.046 0.000 1.009 62 N CA 1.216 54.225 53.050 -0.068 0.000 0.872 62 N CB -0.434 37.990 38.487 -0.104 0.000 0.980 62 N HN 0.414 nan 8.380 nan 0.000 0.436 63 I N 1.244 121.784 120.570 -0.049 0.000 2.206 63 I HA -0.148 4.021 4.170 -0.000 0.000 0.239 63 I C 2.413 178.552 176.117 0.038 0.000 1.078 63 I CA 0.740 62.032 61.300 -0.013 0.000 1.367 63 I CB -1.063 36.915 38.000 -0.037 0.000 1.078 63 I HN 0.214 nan 8.210 nan 0.000 0.413 64 E N 1.125 121.327 120.200 0.002 0.000 2.108 64 E HA -0.255 4.095 4.350 -0.000 0.000 0.203 64 E C 2.358 178.979 176.600 0.035 0.000 1.022 64 E CA 1.620 58.026 56.400 0.009 0.000 0.823 64 E CB -0.049 29.642 29.700 -0.015 0.000 0.744 64 E HN 0.402 nan 8.360 nan 0.000 0.456 65 L N 0.046 121.291 121.223 0.038 0.000 1.961 65 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 65 L C 2.864 179.795 176.870 0.102 0.000 1.072 65 L CA 1.812 56.686 54.840 0.057 0.000 0.749 65 L CB -1.205 40.876 42.059 0.037 0.000 0.889 65 L HN 0.398 nan 8.230 nan 0.000 0.432 66 H N -0.136 118.924 119.070 -0.017 0.000 2.368 66 H HA -0.276 4.280 4.556 -0.000 0.000 0.292 66 H C 2.477 177.836 175.328 0.051 0.000 1.117 66 H CA 2.211 58.249 56.048 -0.017 0.000 1.231 66 H CB 0.222 29.954 29.762 -0.051 0.000 1.359 66 H HN 0.374 nan 8.280 nan 0.000 0.490 67 S N -0.266 115.473 115.700 0.066 0.000 2.338 67 S HA -0.120 4.350 4.470 -0.000 0.000 0.218 67 S C 2.326 176.930 174.600 0.006 0.000 1.032 67 S CA 1.117 59.324 58.200 0.012 0.000 0.999 67 S CB -0.356 62.870 63.200 0.044 0.000 0.905 67 S HN 0.268 nan 8.310 nan 0.000 0.439 68 L N 0.790 122.034 121.223 0.034 0.000 2.021 68 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 68 L C 2.367 179.261 176.870 0.040 0.000 1.074 68 L CA 2.054 56.912 54.840 0.030 0.000 0.760 68 L CB -1.589 40.493 42.059 0.038 0.000 0.889 68 L HN 0.559 nan 8.230 nan 0.000 0.433 69 Y N 0.282 120.537 120.300 -0.076 0.000 2.403 69 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 69 Y C 2.154 177.978 175.900 -0.127 0.000 1.143 69 Y CA 1.673 59.719 58.100 -0.090 0.000 1.257 69 Y CB -0.142 38.266 38.460 -0.086 0.000 0.984 69 Y HN 0.392 nan 8.280 nan 0.000 0.550 70 T N -5.131 109.435 114.554 0.020 0.000 3.040 70 T HA 0.187 4.537 4.350 -0.000 0.000 0.266 70 T C 0.715 175.386 174.700 -0.048 0.000 1.005 70 T CA 0.346 62.422 62.100 -0.041 0.000 0.906 70 T CB -0.328 68.467 68.868 -0.122 0.000 1.082 70 T HN 0.095 nan 8.240 nan 0.000 0.531 71 S N 1.257 116.934 115.700 -0.039 0.000 3.521 71 S HA -0.179 4.291 4.470 -0.000 0.000 0.362 71 S C 0.103 174.695 174.600 -0.015 0.000 1.044 71 S CA 0.593 58.777 58.200 -0.027 0.000 1.091 71 S CB -1.249 61.929 63.200 -0.037 0.000 0.908 71 S HN 0.744 nan 8.310 nan 0.000 0.473 72 R N 0.289 120.783 120.500 -0.011 0.000 2.725 72 R HA 0.370 4.710 4.340 -0.000 0.000 0.277 72 R C -0.454 175.858 176.300 0.021 0.000 0.987 72 R CA -0.984 55.119 56.100 0.005 0.000 0.901 72 R CB 1.169 31.470 30.300 0.002 0.000 1.207 72 R HN 0.182 nan 8.270 nan 0.000 0.463 73 E N 2.306 122.526 120.200 0.034 0.000 2.404 73 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 73 E C -2.094 174.542 176.600 0.060 0.000 1.074 73 E CA -1.423 55.005 56.400 0.046 0.000 0.917 73 E CB 0.399 30.130 29.700 0.052 0.000 0.965 73 E HN 0.260 nan 8.360 nan 0.000 0.433 74 P HA 0.204 nan 4.420 nan 0.000 0.274 74 P C -0.568 176.775 177.300 0.072 0.000 1.246 74 P CA -0.111 63.040 63.100 0.085 0.000 0.795 74 P CB 0.690 32.432 31.700 0.070 0.000 1.006 75 R N 0.463 120.997 120.500 0.057 0.000 2.637 75 R HA 0.316 4.656 4.340 -0.000 0.000 0.291 75 R C 1.015 177.309 176.300 -0.010 0.000 0.963 75 R CA -0.834 55.280 56.100 0.024 0.000 0.901 75 R CB 1.463 31.768 30.300 0.008 0.000 1.160 75 R HN 0.131 nan 8.270 nan 0.000 0.457 76 V N 2.181 122.082 119.914 -0.023 0.000 2.287 76 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 76 V C 2.320 178.377 176.094 -0.061 0.000 1.053 76 V CA 2.180 64.491 62.300 0.019 0.000 1.027 76 V CB -0.602 31.306 31.823 0.142 0.000 0.646 76 V HN 0.797 nan 8.190 nan 0.000 0.447 77 V N -1.270 118.552 119.914 -0.153 0.000 2.660 77 V HA -0.228 3.892 4.120 -0.000 0.000 0.257 77 V C 2.100 178.086 176.094 -0.180 0.000 1.088 77 V CA 2.384 64.551 62.300 -0.222 0.000 1.106 77 V CB -0.842 30.874 31.823 -0.179 0.000 0.686 77 V HN 0.505 nan 8.190 nan 0.000 0.481 78 S N 1.198 116.823 115.700 -0.126 0.000 2.325 78 S HA 0.145 4.615 4.470 -0.000 0.000 0.214 78 S C 2.346 176.863 174.600 -0.138 0.000 1.031 78 S CA 1.304 59.422 58.200 -0.136 0.000 0.972 78 S CB -0.811 62.312 63.200 -0.127 0.000 0.908 78 S HN 0.951 nan 8.310 nan 0.000 0.453 79 A N 1.481 124.240 122.820 -0.101 0.000 1.958 79 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 79 A C 2.165 179.692 177.584 -0.094 0.000 1.178 79 A CA 1.778 53.765 52.037 -0.083 0.000 0.642 79 A CB -0.895 18.084 19.000 -0.035 0.000 0.816 79 A HN 0.411 nan 8.150 nan 0.000 0.453 80 L N -1.195 119.950 121.223 -0.130 0.000 1.994 80 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 80 L C 2.560 179.330 176.870 -0.166 0.000 1.071 80 L CA 2.507 57.233 54.840 -0.189 0.000 0.745 80 L CB -0.427 41.385 42.059 -0.412 0.000 0.892 80 L HN 0.397 nan 8.230 nan 0.000 0.431 81 Q N -0.993 118.705 119.800 -0.170 0.000 2.119 81 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 81 Q C 2.132 178.076 176.000 -0.095 0.000 0.972 81 Q CA 2.006 57.729 55.803 -0.134 0.000 0.847 81 Q CB -0.170 28.488 28.738 -0.134 0.000 0.903 81 Q HN 0.521 nan 8.270 nan 0.000 0.433 82 M N -0.892 118.645 119.600 -0.105 0.000 2.086 82 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 82 M C 1.920 178.198 176.300 -0.037 0.000 1.067 82 M CA 1.319 56.566 55.300 -0.088 0.000 1.116 82 M CB -0.319 32.204 32.600 -0.128 0.000 1.348 82 M HN 0.223 nan 8.290 nan 0.000 0.407 83 L N 0.421 121.621 121.223 -0.038 0.000 1.994 83 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 83 L C 2.617 179.522 176.870 0.058 0.000 1.071 83 L CA 1.714 56.560 54.840 0.010 0.000 0.745 83 L CB -0.696 41.355 42.059 -0.013 0.000 0.892 83 L HN 0.313 nan 8.230 nan 0.000 0.431 84 K N 0.119 120.527 120.400 0.014 0.000 2.032 84 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 84 K C 1.939 178.591 176.600 0.085 0.000 1.048 84 K CA 1.842 58.149 56.287 0.033 0.000 0.927 84 K CB -0.409 32.076 32.500 -0.025 0.000 0.712 84 K HN 0.311 nan 8.250 nan 0.000 0.441 85 Q N -0.675 119.161 119.800 0.061 0.000 2.224 85 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 85 Q C 2.074 178.186 176.000 0.186 0.000 0.970 85 Q CA 1.577 57.439 55.803 0.097 0.000 0.865 85 Q CB -0.246 28.512 28.738 0.033 0.000 0.922 85 Q HN 0.574 nan 8.270 nan 0.000 0.445 86 H N 0.947 120.060 119.070 0.072 0.000 2.299 86 H HA -0.039 4.516 4.556 -0.000 0.000 0.302 86 H C 1.806 177.246 175.328 0.186 0.000 1.078 86 H CA 1.472 57.590 56.048 0.117 0.000 1.323 86 H CB -0.204 29.600 29.762 0.069 0.000 1.381 86 H HN 0.092 nan 8.280 nan 0.000 0.498 87 L N -0.881 120.410 121.223 0.114 0.000 2.012 87 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 87 L C 2.346 179.248 176.870 0.053 0.000 1.073 87 L CA 1.625 56.471 54.840 0.010 0.000 0.748 87 L CB -0.640 41.432 42.059 0.021 0.000 0.891 87 L HN 0.278 nan 8.230 nan 0.000 0.431 88 F N 0.998 120.935 119.950 -0.022 0.000 2.202 88 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 88 F C 2.546 178.310 175.800 -0.060 0.000 1.082 88 F CA 1.644 59.627 58.000 -0.028 0.000 1.313 88 F CB -0.136 38.856 39.000 -0.014 0.000 1.024 88 F HN -0.085 nan 8.300 nan 0.000 0.495 89 K N -0.376 120.035 120.400 0.018 0.000 2.032 89 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 89 K C 1.033 177.382 176.600 -0.418 0.000 1.048 89 K CA 1.762 57.932 56.287 -0.195 0.000 0.927 89 K CB -0.550 31.830 32.500 -0.200 0.000 0.712 89 K HN 0.350 nan 8.250 nan 0.000 0.441 90 Y N 2.512 122.660 120.300 -0.253 0.000 2.581 90 Y HA 0.036 4.585 4.550 -0.000 0.000 0.346 90 Y C 0.179 175.970 175.900 -0.182 0.000 1.147 90 Y CA -0.374 57.591 58.100 -0.224 0.000 1.353 90 Y CB -0.568 37.739 38.460 -0.255 0.000 1.187 90 Y HN 0.141 nan 8.280 nan 0.000 0.505 94 H N 0.251 119.195 119.070 -0.211 0.000 2.555 94 H HA 0.252 4.808 4.556 -0.000 0.000 0.269 94 H C 0.443 175.679 175.328 -0.153 0.000 0.988 94 H CA 0.479 56.447 56.048 -0.134 0.000 1.178 94 H CB 0.926 30.644 29.762 -0.073 0.000 1.373 94 H HN 0.236 nan 8.280 nan 0.000 0.588 95 I N 1.791 122.288 120.570 -0.121 0.000 2.310 95 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 95 I C 0.799 176.800 176.117 -0.192 0.000 1.073 95 I CA -0.407 60.787 61.300 -0.177 0.000 1.216 95 I CB 1.322 39.167 38.000 -0.259 0.000 1.415 95 I HN 0.055 nan 8.210 nan 0.000 0.480 96 G N 6.017 114.735 108.800 -0.136 0.000 2.991 96 G HA2 0.298 4.258 3.960 -0.000 0.000 0.262 96 G HA3 0.298 4.258 3.960 -0.000 0.000 0.262 96 G C 0.334 175.130 174.900 -0.173 0.000 0.765 96 G CA -0.160 44.861 45.100 -0.132 0.000 2.051 96 G HN 0.658 nan 8.290 nan 0.000 0.602 97 A N 1.388 124.020 122.820 -0.315 0.000 2.273 97 A HA 0.701 5.020 4.320 -0.000 0.000 0.315 97 A C -1.272 176.076 177.584 -0.395 0.000 1.256 97 A CA -0.681 51.217 52.037 -0.231 0.000 0.851 97 A CB 0.870 19.782 19.000 -0.147 0.000 1.172 97 A HN 0.399 nan 8.150 nan 0.000 0.508 98 Y N 2.442 122.740 120.300 -0.004 0.000 2.334 98 Y HA 0.604 5.154 4.550 -0.000 0.000 0.336 98 Y C -0.135 175.745 175.900 -0.034 0.000 0.960 98 Y CA -0.360 57.716 58.100 -0.041 0.000 1.164 98 Y CB 1.508 39.940 38.460 -0.047 0.000 1.155 98 Y HN 0.550 nan 8.280 nan 0.000 0.478 99 L N 4.506 125.758 121.223 0.048 0.000 2.371 99 L HA 0.652 4.992 4.340 -0.000 0.000 0.262 99 L C -0.854 176.053 176.870 0.062 0.000 1.006 99 L CA -0.867 54.011 54.840 0.062 0.000 0.818 99 L CB 2.705 44.792 42.059 0.048 0.000 1.354 99 L HN 0.474 nan 8.230 nan 0.000 0.415 100 I N 2.392 123.018 120.570 0.093 0.000 2.410 100 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 100 I C -1.007 175.195 176.117 0.142 0.000 1.009 100 I CA -0.696 60.666 61.300 0.104 0.000 1.111 100 I CB 2.199 40.253 38.000 0.090 0.000 1.262 100 I HN 0.210 nan 8.210 nan 0.000 0.443 101 V N 6.880 126.897 119.914 0.172 0.000 2.487 101 V HA 0.919 5.039 4.120 -0.000 0.000 0.298 101 V C -0.474 175.759 176.094 0.231 0.000 1.028 101 V CA 0.020 62.440 62.300 0.200 0.000 0.860 101 V CB 1.475 33.406 31.823 0.181 0.000 0.991 101 V HN 0.848 nan 8.190 nan 0.000 0.427 102 A N 4.453 127.395 122.820 0.203 0.000 2.593 102 A HA 1.091 5.411 4.320 -0.000 0.000 0.290 102 A C -0.079 177.624 177.584 0.199 0.000 1.126 102 A CA -0.142 51.993 52.037 0.164 0.000 0.695 102 A CB 1.844 20.905 19.000 0.102 0.000 1.290 102 A HN 2.206 nan 8.150 nan 0.000 0.414 103 G N -1.803 107.098 108.800 0.169 0.000 2.341 103 G HA2 0.624 4.584 3.960 -0.000 0.000 0.293 103 G HA3 0.624 4.584 3.960 -0.000 0.000 0.293 103 G C -0.877 174.121 174.900 0.163 0.000 1.298 103 G CA 0.428 45.641 45.100 0.188 0.000 0.868 103 G HN 2.147 nan 8.290 nan 0.000 0.540 104 V N -2.664 117.342 119.914 0.153 0.000 3.103 104 V HA 0.859 4.979 4.120 -0.000 0.000 0.318 104 V C -1.754 174.426 176.094 0.143 0.000 1.114 104 V CA -1.799 60.581 62.300 0.132 0.000 1.020 104 V CB 1.620 33.489 31.823 0.077 0.000 1.085 104 V HN 0.483 nan 8.190 nan 0.000 0.446 105 P HA -0.035 nan 4.420 nan 0.000 0.225 105 P C 1.298 178.648 177.300 0.082 0.000 1.148 105 P CA 1.845 64.988 63.100 0.071 0.000 0.779 105 P CB -0.005 31.731 31.700 0.060 0.000 0.780 106 T N -5.505 109.126 114.554 0.127 0.000 3.081 106 T HA 0.482 4.832 4.350 -0.000 0.000 0.250 106 T C 0.941 175.722 174.700 0.135 0.000 1.100 106 T CA 0.319 62.508 62.100 0.149 0.000 1.038 106 T CB 0.160 69.147 68.868 0.200 0.000 0.962 106 T HN 0.233 nan 8.240 nan 0.000 0.516 107 G N 1.289 110.151 108.800 0.103 0.000 2.302 107 G HA2 0.318 4.278 3.960 -0.000 0.000 0.276 107 G HA3 0.318 4.278 3.960 -0.000 0.000 0.276 107 G C -0.960 173.847 174.900 -0.156 0.000 1.316 107 G CA -0.451 44.608 45.100 -0.070 0.000 0.988 107 G HN 0.899 nan 8.290 nan 0.000 0.479 108 S N -0.241 115.240 115.700 -0.364 0.000 2.608 108 S HA 0.888 5.358 4.470 -0.000 0.000 0.291 108 S C -0.604 173.597 174.600 -0.665 0.000 1.146 108 S CA -0.625 57.379 58.200 -0.326 0.000 1.043 108 S CB 1.735 64.761 63.200 -0.290 0.000 1.037 108 S HN 0.897 nan 8.310 nan 0.000 0.520 109 H N 0.220 119.185 119.070 -0.174 0.000 2.996 109 H HA 0.639 5.195 4.556 -0.000 0.000 0.368 109 H C -1.666 173.382 175.328 -0.466 0.000 1.185 109 H CA -0.736 55.089 56.048 -0.371 0.000 1.160 109 H CB 1.870 31.479 29.762 -0.255 0.000 1.820 109 H HN 0.557 nan 8.280 nan 0.000 0.547 110 L N 2.502 123.298 121.223 -0.711 0.000 2.505 110 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 110 L C -1.974 174.461 176.870 -0.725 0.000 0.954 110 L CA -0.333 54.210 54.840 -0.496 0.000 0.852 110 L CB 1.213 43.111 42.059 -0.268 0.000 1.282 110 L HN 0.455 nan 8.230 nan 0.000 0.403 111 F N 1.186 121.152 119.950 0.028 0.000 2.715 111 F HA 0.827 5.354 4.527 -0.000 0.000 0.318 111 F C -0.164 175.642 175.800 0.010 0.000 1.141 111 F CA -0.435 57.571 58.000 0.010 0.000 0.950 111 F CB 2.143 41.151 39.000 0.014 0.000 1.374 111 F HN 0.462 nan 8.300 nan 0.000 0.477 112 S N 0.485 116.325 115.700 0.233 0.000 2.549 112 S HA 0.906 5.375 4.470 -0.000 0.000 0.280 112 S C -1.409 173.243 174.600 0.086 0.000 1.109 112 S CA -0.658 57.606 58.200 0.107 0.000 0.905 112 S CB 1.799 65.021 63.200 0.036 0.000 1.081 112 S HN 0.552 nan 8.310 nan 0.000 0.477 113 I N 2.667 123.256 120.570 0.031 0.000 2.533 113 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 113 I C -0.420 175.696 176.117 -0.002 0.000 1.056 113 I CA -0.658 60.667 61.300 0.042 0.000 1.057 113 I CB 1.924 39.940 38.000 0.026 0.000 1.240 113 I HN 0.656 nan 8.210 nan 0.000 0.423 114 H N 3.825 122.958 119.070 0.104 0.000 2.472 114 H HA 0.297 4.853 4.556 -0.000 0.000 0.335 114 H C 0.738 176.035 175.328 -0.052 0.000 1.136 114 H CA -0.310 55.830 56.048 0.153 0.000 1.264 114 H CB 2.281 32.192 29.762 0.248 0.000 1.486 114 H HN 0.808 nan 8.280 nan 0.000 0.517 115 A N 2.413 125.035 122.820 -0.331 0.000 2.194 115 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 115 A C 1.381 178.894 177.584 -0.118 0.000 1.162 115 A CA 1.321 53.143 52.037 -0.358 0.000 0.674 115 A CB -0.621 17.960 19.000 -0.698 0.000 0.789 115 A HN 0.729 nan 8.150 nan 0.000 0.470 116 H N -1.527 117.546 119.070 0.005 0.000 2.539 116 H HA 0.231 4.787 4.556 -0.000 0.000 0.269 116 H C 1.446 176.854 175.328 0.134 0.000 0.980 116 H CA 0.531 56.603 56.048 0.040 0.000 1.152 116 H CB 0.256 30.049 29.762 0.052 0.000 1.407 116 H HN 0.653 nan 8.280 nan 0.000 0.564 117 G N 1.970 110.901 108.800 0.218 0.000 2.203 117 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.231 117 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.231 117 G C 0.006 175.004 174.900 0.163 0.000 1.058 117 G CA 0.353 45.575 45.100 0.204 0.000 0.781 117 G HN 0.449 nan 8.290 nan 0.000 0.496 118 S N -0.570 115.230 115.700 0.167 0.000 2.537 118 S HA 0.902 5.372 4.470 -0.000 0.000 0.301 118 S C -0.011 174.665 174.600 0.125 0.000 1.092 118 S CA 0.245 58.512 58.200 0.112 0.000 1.048 118 S CB 2.589 65.844 63.200 0.092 0.000 1.053 118 S HN 1.427 nan 8.310 nan 0.000 0.501 119 T N -0.604 113.991 114.554 0.068 0.000 2.924 119 T HA 0.772 5.122 4.350 -0.000 0.000 0.291 119 T C -1.504 173.247 174.700 0.084 0.000 1.045 119 T CA -0.776 61.362 62.100 0.063 0.000 1.015 119 T CB 1.599 70.444 68.868 -0.038 0.000 1.103 119 T HN 0.621 nan 8.240 nan 0.000 0.496 120 D N -0.180 120.293 120.400 0.122 0.000 2.570 120 D HA 0.628 5.268 4.640 -0.000 0.000 0.244 120 D C -1.325 175.095 176.300 0.201 0.000 1.178 120 D CA -0.416 53.658 54.000 0.124 0.000 0.881 120 D CB 2.658 43.520 40.800 0.103 0.000 1.453 120 D HN 0.580 nan 8.370 nan 0.000 0.447 121 V N -0.584 119.420 119.914 0.150 0.000 2.888 121 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 121 V C -0.741 175.333 176.094 -0.033 0.000 1.114 121 V CA 0.078 62.455 62.300 0.127 0.000 0.940 121 V CB 1.570 33.541 31.823 0.247 0.000 1.021 121 V HN 0.787 nan 8.190 nan 0.000 0.426 122 G N 3.895 112.606 108.800 -0.149 0.000 2.441 122 G HA2 0.339 4.299 3.960 -0.000 0.000 0.294 122 G HA3 0.339 4.299 3.960 -0.000 0.000 0.294 122 G C -1.062 173.702 174.900 -0.226 0.000 1.393 122 G CA -0.103 44.896 45.100 -0.167 0.000 0.796 122 G HN 0.677 nan 8.290 nan 0.000 0.494 123 Y N -0.309 120.017 120.300 0.043 0.000 2.523 123 Y HA 0.287 4.837 4.550 -0.000 0.000 0.279 123 Y C 0.592 176.657 175.900 0.276 0.000 1.139 123 Y CA 0.814 59.034 58.100 0.199 0.000 1.296 123 Y CB 0.175 38.873 38.460 0.397 0.000 1.045 123 Y HN 0.548 nan 8.280 nan 0.000 0.538 124 Y N -2.148 118.101 120.300 -0.086 0.000 2.521 124 Y HA 0.717 5.266 4.550 -0.000 0.000 0.332 124 Y C -1.816 174.033 175.900 -0.084 0.000 1.121 124 Y CA -2.962 55.089 58.100 -0.082 0.000 1.037 124 Y CB 0.541 38.859 38.460 -0.236 0.000 1.330 124 Y HN -0.182 nan 8.280 nan 0.000 0.452 125 L N 2.572 123.746 121.223 -0.081 0.000 2.671 125 L HA 0.889 5.229 4.340 -0.000 0.000 0.259 125 L C -0.729 176.123 176.870 -0.031 0.000 1.021 125 L CA -0.902 53.848 54.840 -0.149 0.000 0.871 125 L CB 2.566 44.566 42.059 -0.098 0.000 1.472 125 L HN 0.979 nan 8.230 nan 0.000 0.410 126 S N 0.505 116.182 115.700 -0.037 0.000 2.588 126 S HA 0.913 5.383 4.470 -0.000 0.000 0.269 126 S C -1.680 172.909 174.600 -0.019 0.000 1.157 126 S CA -0.700 57.498 58.200 -0.002 0.000 0.824 126 S CB 2.072 65.281 63.200 0.015 0.000 1.126 126 S HN 0.605 nan 8.310 nan 0.000 0.464 127 L N 0.450 121.665 121.223 -0.013 0.000 2.622 127 L HA 0.847 5.187 4.340 -0.000 0.000 0.258 127 L C 0.204 177.056 176.870 -0.031 0.000 0.996 127 L CA -0.071 54.747 54.840 -0.037 0.000 0.858 127 L CB 2.073 44.101 42.059 -0.052 0.000 1.449 127 L HN 1.515 nan 8.230 nan 0.000 0.411 128 G N 0.122 108.881 108.800 -0.067 0.000 2.423 128 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.684 128 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.684 128 G C 0.260 175.126 174.900 -0.056 0.000 1.309 128 G CA -0.135 44.931 45.100 -0.056 0.000 0.950 128 G HN 0.886 nan 8.290 nan 0.000 0.587 129 S N -1.151 114.523 115.700 -0.043 0.000 2.547 129 S HA 0.199 4.669 4.470 -0.000 0.000 0.235 129 S C 1.973 176.560 174.600 -0.022 0.000 0.980 129 S CA 1.776 59.956 58.200 -0.034 0.000 0.941 129 S CB 0.201 63.388 63.200 -0.023 0.000 0.763 129 S HN 2.049 nan 8.310 nan 0.000 0.532 130 G N 0.495 109.283 108.800 -0.020 0.000 3.159 130 G HA2 0.153 4.112 3.960 -0.000 0.000 0.232 130 G HA3 0.153 4.112 3.960 -0.000 0.000 0.232 130 G C 1.061 175.956 174.900 -0.007 0.000 1.116 130 G CA 0.330 45.422 45.100 -0.013 0.000 0.767 130 G HN 0.471 nan 8.290 nan 0.000 0.547 131 S N 0.521 116.212 115.700 -0.015 0.000 2.378 131 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 131 S C 2.409 177.008 174.600 -0.001 0.000 1.052 131 S CA 1.538 59.731 58.200 -0.011 0.000 1.084 131 S CB -0.198 62.987 63.200 -0.026 0.000 0.950 131 S HN 0.159 nan 8.310 nan 0.000 0.440 132 L N 1.705 122.926 121.223 -0.003 0.000 2.012 132 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 132 L C 2.852 179.730 176.870 0.014 0.000 1.073 132 L CA 2.074 56.916 54.840 0.004 0.000 0.748 132 L CB -1.545 40.514 42.059 0.001 0.000 0.891 132 L HN 0.417 nan 8.230 nan 0.000 0.431 133 A N -0.707 122.123 122.820 0.017 0.000 1.873 133 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 133 A C 2.486 180.091 177.584 0.034 0.000 1.193 133 A CA 2.398 54.452 52.037 0.029 0.000 0.629 133 A CB -1.115 17.907 19.000 0.036 0.000 0.826 133 A HN 0.425 nan 8.150 nan 0.000 0.447 134 A N -1.302 121.538 122.820 0.033 0.000 1.855 134 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 134 A C 2.173 179.790 177.584 0.055 0.000 1.191 134 A CA 2.407 54.471 52.037 0.046 0.000 0.613 134 A CB -0.590 18.436 19.000 0.043 0.000 0.829 134 A HN 0.590 nan 8.150 nan 0.000 0.442 135 M N 0.613 120.242 119.600 0.047 0.000 2.192 135 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 135 M C 2.011 178.347 176.300 0.059 0.000 1.071 135 M CA 1.528 56.864 55.300 0.060 0.000 1.082 135 M CB -0.938 31.676 32.600 0.024 0.000 1.373 135 M HN 0.432 nan 8.290 nan 0.000 0.408 136 A N -0.945 121.894 122.820 0.031 0.000 1.835 136 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 136 A C 2.186 179.755 177.584 -0.024 0.000 1.199 136 A CA 2.271 54.313 52.037 0.009 0.000 0.615 136 A CB -1.362 17.641 19.000 0.005 0.000 0.838 136 A HN 0.360 nan 8.150 nan 0.000 0.444 137 V N 0.555 120.457 119.914 -0.022 0.000 2.278 137 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 137 V C 2.609 178.659 176.094 -0.074 0.000 1.062 137 V CA 2.224 64.477 62.300 -0.078 0.000 1.038 137 V CB -0.945 30.896 31.823 0.030 0.000 0.646 137 V HN 0.571 nan 8.190 nan 0.000 0.447 138 L N -0.390 120.862 121.223 0.047 0.000 2.042 138 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 138 L C 2.627 179.515 176.870 0.030 0.000 1.076 138 L CA 1.576 56.477 54.840 0.102 0.000 0.749 138 L CB -0.744 41.477 42.059 0.269 0.000 0.893 138 L HN 0.393 nan 8.230 nan 0.000 0.432 139 E N -0.254 119.978 120.200 0.053 0.000 2.347 139 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 139 E C 2.213 178.794 176.600 -0.032 0.000 1.008 139 E CA 0.763 57.183 56.400 0.034 0.000 0.852 139 E CB 0.149 29.890 29.700 0.069 0.000 0.783 139 E HN 0.449 nan 8.360 nan 0.000 0.505 140 S N 0.048 115.659 115.700 -0.148 0.000 2.458 140 S HA -0.013 4.457 4.470 -0.000 0.000 0.223 140 S C 1.172 175.638 174.600 -0.223 0.000 1.019 140 S CA 0.486 58.513 58.200 -0.289 0.000 0.937 140 S CB 0.094 62.931 63.200 -0.605 0.000 0.788 140 S HN 0.319 nan 8.310 nan 0.000 0.511 141 H N -2.154 116.959 119.070 0.073 0.000 3.233 141 H HA 0.280 4.836 4.556 -0.000 0.000 0.263 141 H C -0.323 175.053 175.328 0.080 0.000 1.168 141 H CA -1.109 54.975 56.048 0.061 0.000 1.159 141 H CB -0.224 29.567 29.762 0.049 0.000 1.593 141 H HN 0.383 nan 8.280 nan 0.000 0.580 142 W N 3.660 124.932 121.300 -0.047 0.000 2.161 142 W HA 0.375 5.035 4.660 -0.000 0.000 0.344 142 W C -0.162 176.285 176.519 -0.120 0.000 1.262 142 W CA 0.053 57.314 57.345 -0.140 0.000 1.270 142 W CB 0.687 29.909 29.460 -0.395 0.000 1.126 142 W HN 0.042 nan 8.180 nan 0.000 0.598 143 K N 2.810 122.817 120.400 -0.656 0.000 2.587 143 K HA 0.269 4.589 4.320 -0.000 0.000 0.276 143 K C -1.325 174.403 176.600 -1.453 0.000 0.956 143 K CA -1.055 54.808 56.287 -0.706 0.000 0.857 143 K CB 1.414 33.714 32.500 -0.334 0.000 1.431 143 K HN 0.577 nan 8.250 nan 0.000 0.420 144 Q N 0.898 120.019 119.800 -1.131 0.000 2.417 144 Q HA 0.066 4.405 4.340 -0.000 0.000 0.241 144 Q C -0.697 174.998 176.000 -0.508 0.000 1.008 144 Q CA 0.709 55.964 55.803 -0.914 0.000 0.901 144 Q CB 0.408 28.852 28.738 -0.489 0.000 1.259 144 Q HN 0.709 nan 8.270 nan 0.000 0.489 145 D N 1.152 121.348 120.400 -0.341 0.000 2.809 145 D HA -0.176 4.464 4.640 -0.000 0.000 0.234 145 D C -0.953 175.260 176.300 -0.146 0.000 1.111 145 D CA 0.530 54.427 54.000 -0.172 0.000 0.726 145 D CB -1.591 39.126 40.800 -0.139 0.000 1.089 145 D HN 0.394 nan 8.370 nan 0.000 0.436 146 L N 0.447 121.579 121.223 -0.150 0.000 2.417 146 L HA 0.290 4.630 4.340 -0.000 0.000 0.268 146 L C 1.933 178.818 176.870 0.026 0.000 1.158 146 L CA -0.052 54.730 54.840 -0.098 0.000 0.819 146 L CB 0.723 42.718 42.059 -0.107 0.000 1.112 146 L HN 0.117 nan 8.230 nan 0.000 0.458 147 T N -1.661 112.873 114.554 -0.033 0.000 2.771 147 T HA 0.153 4.503 4.350 -0.000 0.000 0.290 147 T C 0.982 175.550 174.700 -0.219 0.000 1.005 147 T CA -0.443 61.633 62.100 -0.040 0.000 0.944 147 T CB 0.993 69.824 68.868 -0.062 0.000 1.147 147 T HN 0.692 nan 8.240 nan 0.000 0.534 148 K N 0.026 120.209 120.400 -0.363 0.000 2.025 148 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 148 K C 2.094 178.457 176.600 -0.395 0.000 1.049 148 K CA 1.598 57.458 56.287 -0.712 0.000 0.933 148 K CB -0.266 31.951 32.500 -0.472 0.000 0.714 148 K HN 0.641 nan 8.250 nan 0.000 0.438 149 E N 0.785 120.855 120.200 -0.217 0.000 2.150 149 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 149 E C 1.795 178.340 176.600 -0.093 0.000 0.985 149 E CA 1.189 57.514 56.400 -0.126 0.000 0.814 149 E CB 0.114 29.765 29.700 -0.081 0.000 0.752 149 E HN 0.377 nan 8.360 nan 0.000 0.466 150 E N 0.182 120.321 120.200 -0.101 0.000 2.047 150 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 150 E C 2.074 178.644 176.600 -0.050 0.000 0.987 150 E CA 0.855 57.212 56.400 -0.070 0.000 0.799 150 E CB -0.159 29.494 29.700 -0.078 0.000 0.752 150 E HN 0.259 nan 8.360 nan 0.000 0.449 151 A N 1.763 124.536 122.820 -0.079 0.000 1.859 151 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 151 A C 2.214 179.805 177.584 0.011 0.000 1.198 151 A CA 1.485 53.513 52.037 -0.014 0.000 0.629 151 A CB -0.914 18.054 19.000 -0.053 0.000 0.830 151 A HN 0.156 nan 8.150 nan 0.000 0.446 152 I N -0.654 119.893 120.570 -0.039 0.000 2.087 152 I HA -0.367 3.803 4.170 -0.000 0.000 0.240 152 I C 2.651 178.814 176.117 0.076 0.000 1.054 152 I CA 2.064 63.393 61.300 0.047 0.000 1.311 152 I CB -0.525 37.518 38.000 0.071 0.000 1.024 152 I HN 0.326 nan 8.210 nan 0.000 0.402 153 K N 0.662 121.088 120.400 0.044 0.000 2.034 153 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 153 K C 2.135 178.763 176.600 0.047 0.000 1.051 153 K CA 1.844 58.146 56.287 0.025 0.000 0.931 153 K CB -0.658 31.843 32.500 0.002 0.000 0.715 153 K HN 0.119 nan 8.250 nan 0.000 0.446 154 L N 0.930 122.193 121.223 0.066 0.000 1.951 154 L HA -0.231 4.109 4.340 -0.000 0.000 0.222 154 L C 2.339 179.281 176.870 0.119 0.000 1.078 154 L CA 2.631 57.539 54.840 0.114 0.000 0.778 154 L CB -1.258 40.888 42.059 0.145 0.000 0.893 154 L HN 0.264 nan 8.230 nan 0.000 0.436 155 A N -1.859 121.035 122.820 0.123 0.000 1.986 155 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 155 A C 2.522 180.155 177.584 0.081 0.000 1.171 155 A CA 2.298 54.406 52.037 0.117 0.000 0.640 155 A CB -1.165 17.909 19.000 0.124 0.000 0.811 155 A HN 0.607 nan 8.150 nan 0.000 0.451 156 S N -0.711 115.024 115.700 0.059 0.000 2.355 156 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 156 S C 1.756 176.361 174.600 0.009 0.000 1.031 156 S CA 1.482 59.682 58.200 -0.001 0.000 0.993 156 S CB -0.473 62.675 63.200 -0.086 0.000 0.859 156 S HN 0.586 nan 8.310 nan 0.000 0.453 157 D N 1.553 121.978 120.400 0.042 0.000 2.103 157 D HA -0.105 4.535 4.640 -0.000 0.000 0.190 157 D C 2.214 178.565 176.300 0.085 0.000 0.997 157 D CA 1.552 55.599 54.000 0.078 0.000 0.833 157 D CB -0.788 40.083 40.800 0.117 0.000 0.961 157 D HN 0.438 nan 8.370 nan 0.000 0.447 158 A N 0.850 123.723 122.820 0.088 0.000 1.927 158 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 158 A C 2.177 179.785 177.584 0.040 0.000 1.185 158 A CA 1.351 53.434 52.037 0.077 0.000 0.639 158 A CB -0.613 18.443 19.000 0.093 0.000 0.820 158 A HN 0.190 nan 8.150 nan 0.000 0.451 159 I N -0.199 120.381 120.570 0.017 0.000 2.202 159 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 159 I C 2.554 178.616 176.117 -0.092 0.000 1.091 159 I CA 1.383 62.663 61.300 -0.032 0.000 1.368 159 I CB -1.782 36.193 38.000 -0.041 0.000 1.058 159 I HN 0.475 nan 8.210 nan 0.000 0.410 160 Q N 0.502 120.259 119.800 -0.072 0.000 2.197 160 Q HA -0.202 4.138 4.340 -0.000 0.000 0.207 160 Q C 2.362 178.350 176.000 -0.020 0.000 0.984 160 Q CA 1.799 57.530 55.803 -0.120 0.000 0.869 160 Q CB -0.202 28.615 28.738 0.131 0.000 0.906 160 Q HN 0.564 nan 8.270 nan 0.000 0.426 161 A N 1.098 123.959 122.820 0.068 0.000 1.851 161 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 161 A C 2.324 179.935 177.584 0.045 0.000 1.195 161 A CA 1.829 53.931 52.037 0.109 0.000 0.622 161 A CB -1.429 17.619 19.000 0.080 0.000 0.831 161 A HN 0.486 nan 8.150 nan 0.000 0.444 162 G N -0.018 108.771 108.800 -0.018 0.000 2.476 162 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 162 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 162 G C 1.538 176.377 174.900 -0.102 0.000 1.164 162 G CA 1.189 46.264 45.100 -0.043 0.000 0.768 162 G HN 0.474 nan 8.290 nan 0.000 0.560 163 I N -0.590 119.828 120.570 -0.255 0.000 2.113 163 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 163 I C 2.695 178.621 176.117 -0.318 0.000 1.064 163 I CA 1.721 62.760 61.300 -0.436 0.000 1.320 163 I CB -0.409 37.054 38.000 -0.896 0.000 1.028 163 I HN 0.374 nan 8.210 nan 0.000 0.406 164 W N 0.644 121.948 121.300 0.006 0.000 2.453 164 W HA -0.066 4.594 4.660 -0.000 0.000 0.289 164 W C 1.812 178.334 176.519 0.006 0.000 1.215 164 W CA 0.314 57.662 57.345 0.005 0.000 1.297 164 W CB -0.398 29.065 29.460 0.004 0.000 1.113 164 W HN 0.129 nan 8.180 nan 0.000 0.551 165 N N -0.425 118.397 118.700 0.202 0.000 2.238 165 N HA 0.009 4.749 4.740 -0.000 0.000 0.222 165 N C -0.907 174.643 175.510 0.067 0.000 1.133 165 N CA -0.036 53.089 53.050 0.125 0.000 0.854 165 N CB 0.315 38.869 38.487 0.111 0.000 1.041 165 N HN -0.106 nan 8.380 nan 0.000 0.510 166 D N 0.203 120.630 120.400 0.044 0.000 2.736 166 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 166 D C 0.618 176.923 176.300 0.009 0.000 1.304 166 D CA -0.549 53.462 54.000 0.018 0.000 0.934 166 D CB 1.327 42.127 40.800 0.000 0.000 1.382 166 D HN -0.138 nan 8.370 nan 0.000 0.571 167 L N 2.563 123.795 121.223 0.015 0.000 2.191 167 L HA 0.082 4.422 4.340 -0.000 0.000 0.212 167 L C 2.235 179.105 176.870 0.001 0.000 1.103 167 L CA 1.330 56.178 54.840 0.013 0.000 0.769 167 L CB -0.098 41.971 42.059 0.017 0.000 0.908 167 L HN 0.563 nan 8.230 nan 0.000 0.438 168 G N -1.246 107.552 108.800 -0.003 0.000 2.848 168 G HA2 0.048 4.008 3.960 -0.000 0.000 0.208 168 G HA3 0.048 4.008 3.960 -0.000 0.000 0.208 168 G C 0.381 175.272 174.900 -0.016 0.000 1.152 168 G CA 0.111 45.207 45.100 -0.006 0.000 0.789 168 G HN 0.306 nan 8.290 nan 0.000 0.531 169 S N -1.868 113.814 115.700 -0.031 0.000 2.627 169 S HA 0.875 5.345 4.470 -0.000 0.000 0.283 169 S C 0.013 174.562 174.600 -0.085 0.000 1.127 169 S CA -0.102 58.067 58.200 -0.053 0.000 0.863 169 S CB 2.417 65.579 63.200 -0.062 0.000 1.121 169 S HN 0.748 nan 8.310 nan 0.000 0.479 170 G N -0.216 108.517 108.800 -0.112 0.000 2.325 170 G HA2 0.552 4.512 3.960 -0.000 0.000 0.295 170 G HA3 0.552 4.512 3.960 -0.000 0.000 0.295 170 G C -0.326 174.483 174.900 -0.153 0.000 1.274 170 G CA 0.284 45.289 45.100 -0.157 0.000 0.857 170 G HN 1.115 nan 8.290 nan 0.000 0.499 171 S N -0.910 114.701 115.700 -0.148 0.000 4.114 171 S HA -0.254 4.216 4.470 -0.000 0.000 0.618 171 S C 0.756 175.280 174.600 -0.127 0.000 1.937 171 S CA 1.712 59.848 58.200 -0.107 0.000 4.228 171 S CB -1.524 61.644 63.200 -0.054 0.000 0.216 171 S HN 1.117 nan 8.310 nan 0.000 0.528 172 N N 0.540 119.191 118.700 -0.081 0.000 2.478 172 N HA 0.591 5.331 4.740 -0.000 0.000 0.275 172 N C -1.199 174.269 175.510 -0.071 0.000 1.221 172 N CA -0.670 52.338 53.050 -0.070 0.000 0.979 172 N CB 0.847 39.313 38.487 -0.035 0.000 1.202 172 N HN 0.338 nan 8.380 nan 0.000 0.564 173 V N 0.598 120.479 119.914 -0.054 0.000 2.409 173 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 173 V C -0.943 175.161 176.094 0.015 0.000 1.020 173 V CA -0.763 61.517 62.300 -0.034 0.000 0.848 173 V CB 1.249 33.037 31.823 -0.058 0.000 0.990 173 V HN 0.568 nan 8.190 nan 0.000 0.430 174 D N 3.205 123.617 120.400 0.020 0.000 2.193 174 D HA 0.685 5.325 4.640 -0.000 0.000 0.244 174 D C -0.561 175.766 176.300 0.046 0.000 1.064 174 D CA -0.003 54.007 54.000 0.017 0.000 0.845 174 D CB 2.261 43.083 40.800 0.037 0.000 1.148 174 D HN 0.327 nan 8.370 nan 0.000 0.464 175 V N 1.460 121.382 119.914 0.013 0.000 2.841 175 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 175 V C -0.572 175.474 176.094 -0.080 0.000 1.090 175 V CA -0.831 61.477 62.300 0.014 0.000 0.930 175 V CB 2.355 34.220 31.823 0.069 0.000 1.014 175 V HN 0.733 nan 8.190 nan 0.000 0.425 176 C N 4.660 123.910 119.300 -0.082 0.000 2.609 176 C HA 0.883 5.343 4.460 -0.000 0.000 0.313 176 C C -0.757 174.138 174.990 -0.158 0.000 1.175 176 C CA -0.130 58.760 59.018 -0.212 0.000 1.434 176 C CB 0.943 28.447 27.740 -0.392 0.000 2.005 176 C HN 0.759 nan 8.230 nan 0.000 0.471 177 V N 6.678 126.485 119.914 -0.178 0.000 2.628 177 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 177 V C -0.250 175.816 176.094 -0.047 0.000 1.045 177 V CA -0.425 61.837 62.300 -0.063 0.000 0.905 177 V CB 1.794 33.572 31.823 -0.075 0.000 0.997 177 V HN 0.927 nan 8.190 nan 0.000 0.436 178 M N 3.583 123.230 119.600 0.079 0.000 2.124 178 M HA 0.484 4.964 4.480 -0.000 0.000 0.280 178 M C -0.775 175.612 176.300 0.145 0.000 0.954 178 M CA -0.115 55.232 55.300 0.078 0.000 0.958 178 M CB 2.199 34.840 32.600 0.069 0.000 1.611 178 M HN 0.712 nan 8.290 nan 0.000 0.449 179 E N 2.311 122.592 120.200 0.134 0.000 2.207 179 E HA 0.441 4.791 4.350 -0.000 0.000 0.270 179 E C 0.498 177.136 176.600 0.063 0.000 0.927 179 E CA -0.477 56.010 56.400 0.145 0.000 0.799 179 E CB 1.751 31.569 29.700 0.196 0.000 1.172 179 E HN 0.748 nan 8.360 nan 0.000 0.404 180 I N 2.262 122.844 120.570 0.020 0.000 2.236 180 I HA -0.266 3.904 4.170 -0.000 0.000 0.249 180 I C 1.580 177.716 176.117 0.031 0.000 1.102 180 I CA 1.884 63.191 61.300 0.011 0.000 1.365 180 I CB -0.109 37.881 38.000 -0.016 0.000 1.051 180 I HN 0.656 nan 8.210 nan 0.000 0.420 181 G N 0.137 108.961 108.800 0.039 0.000 3.228 181 G HA2 0.179 4.139 3.960 -0.000 0.000 0.245 181 G HA3 0.179 4.139 3.960 -0.000 0.000 0.245 181 G C 0.472 175.397 174.900 0.041 0.000 1.051 181 G CA -0.263 44.859 45.100 0.037 0.000 0.809 181 G HN 0.150 nan 8.290 nan 0.000 0.531 182 K N 0.506 120.934 120.400 0.048 0.000 2.306 182 K HA 0.411 4.731 4.320 -0.000 0.000 0.236 182 K C -1.288 175.343 176.600 0.051 0.000 1.013 182 K CA -0.958 55.356 56.287 0.044 0.000 0.857 182 K CB 1.332 33.855 32.500 0.039 0.000 1.214 182 K HN -0.173 nan 8.250 nan 0.000 0.449 183 D N 0.701 121.129 120.400 0.047 0.000 2.368 183 D HA 0.184 4.823 4.640 -0.000 0.000 0.240 183 D C -0.406 175.924 176.300 0.051 0.000 1.169 183 D CA 0.213 54.248 54.000 0.059 0.000 0.906 183 D CB 0.754 41.586 40.800 0.054 0.000 1.187 183 D HN 0.540 nan 8.370 nan 0.000 0.435 184 A N 1.555 124.416 122.820 0.068 0.000 2.327 184 A HA 0.426 4.746 4.320 -0.000 0.000 0.283 184 A C -0.210 177.353 177.584 -0.035 0.000 1.127 184 A CA -0.561 51.484 52.037 0.014 0.000 0.810 184 A CB 0.267 19.292 19.000 0.042 0.000 1.066 184 A HN 0.551 nan 8.150 nan 0.000 0.492 185 E N 1.364 121.497 120.200 -0.113 0.000 2.145 185 E HA 0.370 4.720 4.350 -0.000 0.000 0.270 185 E C -1.672 174.814 176.600 -0.190 0.000 0.906 185 E CA -0.609 55.722 56.400 -0.114 0.000 0.761 185 E CB 1.487 31.125 29.700 -0.103 0.000 1.116 185 E HN 0.547 nan 8.360 nan 0.000 0.408 186 Y N 4.819 124.942 120.300 -0.295 0.000 2.404 186 Y HA 0.337 4.887 4.550 -0.000 0.000 0.344 186 Y C -1.224 174.564 175.900 -0.188 0.000 0.970 186 Y CA -0.803 57.090 58.100 -0.345 0.000 1.180 186 Y CB 0.272 38.587 38.460 -0.242 0.000 1.138 186 Y HN 0.574 nan 8.280 nan 0.000 0.510 190 N N 3.201 121.842 118.700 -0.098 0.000 2.814 190 N HA -0.236 4.504 4.740 -0.000 0.000 0.247 190 N C -0.089 175.452 175.510 0.052 0.000 1.089 190 N CA 1.235 54.272 53.050 -0.021 0.000 0.682 190 N CB -1.818 36.654 38.487 -0.025 0.000 0.970 190 N HN 0.760 nan 8.380 nan 0.000 0.554 191 Y N 0.026 120.265 120.300 -0.102 0.000 2.181 191 Y HA -0.018 4.532 4.550 -0.000 0.000 0.288 191 Y C 0.486 176.355 175.900 -0.052 0.000 1.146 191 Y CA 0.820 58.870 58.100 -0.082 0.000 1.164 191 Y CB 0.313 38.725 38.460 -0.080 0.000 0.982 191 Y HN 0.224 nan 8.280 nan 0.000 0.515 192 L N 0.703 121.927 121.223 0.003 0.000 2.386 192 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 192 L C -0.585 176.263 176.870 -0.036 0.000 0.993 192 L CA -0.615 54.172 54.840 -0.090 0.000 0.819 192 L CB 2.193 44.134 42.059 -0.196 0.000 1.294 192 L HN -0.048 nan 8.230 nan 0.000 0.414 193 T N -1.833 112.713 114.554 -0.014 0.000 3.466 193 T HA 0.289 4.639 4.350 -0.000 0.000 0.297 193 T C -1.890 172.825 174.700 0.026 0.000 1.640 193 T CA -1.017 61.083 62.100 0.000 0.000 1.631 193 T CB 0.395 69.268 68.868 0.009 0.000 0.928 193 T HN 0.419 nan 8.240 nan 0.000 0.688 194 P HA 0.257 nan 4.420 nan 0.000 0.256 194 P C -0.331 177.073 177.300 0.174 0.000 1.384 194 P CA -0.187 62.993 63.100 0.134 0.000 0.879 194 P CB 0.181 32.029 31.700 0.248 0.000 1.403 195 N N 0.391 119.145 118.700 0.089 0.000 2.610 195 N HA 0.131 4.871 4.740 -0.000 0.000 0.307 195 N C -0.383 175.164 175.510 0.062 0.000 1.813 195 N CA -0.134 52.973 53.050 0.095 0.000 0.901 195 N CB 1.719 40.235 38.487 0.049 0.000 1.354 195 N HN -0.052 nan 8.380 nan 0.000 0.491 196 V N 0.513 120.462 119.914 0.058 0.000 2.686 196 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 196 V C 1.244 177.364 176.094 0.043 0.000 1.055 196 V CA -0.614 61.711 62.300 0.042 0.000 1.050 196 V CB 1.392 33.236 31.823 0.035 0.000 0.984 196 V HN 0.145 nan 8.190 nan 0.000 0.482 197 R N 3.130 123.652 120.500 0.036 0.000 2.442 197 R HA 0.137 4.477 4.340 -0.000 0.000 0.291 197 R C 0.557 176.877 176.300 0.033 0.000 1.069 197 R CA -0.153 55.969 56.100 0.036 0.000 1.022 197 R CB 0.603 30.923 30.300 0.033 0.000 0.976 197 R HN 0.982 nan 8.270 nan 0.000 0.443 198 E N 2.594 122.813 120.200 0.032 0.000 2.404 198 E HA -0.027 4.322 4.350 -0.000 0.000 0.261 198 E C -0.450 176.167 176.600 0.028 0.000 1.074 198 E CA -0.374 56.043 56.400 0.027 0.000 0.917 198 E CB 0.746 30.461 29.700 0.025 0.000 0.965 198 E HN 0.461 nan 8.360 nan 0.000 0.433 199 E N 1.858 122.072 120.200 0.023 0.000 2.502 199 E HA -0.073 4.277 4.350 -0.000 0.000 0.261 199 E C -0.394 176.224 176.600 0.030 0.000 0.974 199 E CA 0.051 56.466 56.400 0.024 0.000 0.936 199 E CB 0.634 30.344 29.700 0.016 0.000 0.926 199 E HN 0.292 nan 8.360 nan 0.000 0.459 200 K N 3.138 123.563 120.400 0.041 0.000 2.319 200 K HA -0.079 4.240 4.320 -0.000 0.000 0.265 200 K C 0.811 177.433 176.600 0.037 0.000 1.000 200 K CA -0.083 56.239 56.287 0.059 0.000 0.943 200 K CB 0.547 33.109 32.500 0.103 0.000 0.950 200 K HN 0.499 nan 8.250 nan 0.000 0.485 201 Q N 1.328 121.152 119.800 0.041 0.000 2.224 201 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 201 Q C 0.089 176.064 176.000 -0.042 0.000 0.970 201 Q CA 1.588 57.395 55.803 0.008 0.000 0.865 201 Q CB 0.310 29.060 28.738 0.020 0.000 0.922 201 Q HN 0.391 nan 8.270 nan 0.000 0.445 202 K N -1.602 118.752 120.400 -0.076 0.000 2.469 202 K HA 0.479 4.799 4.320 -0.000 0.000 0.268 202 K C -1.567 174.839 176.600 -0.324 0.000 1.027 202 K CA -0.691 55.444 56.287 -0.253 0.000 0.893 202 K CB 1.947 34.200 32.500 -0.412 0.000 1.460 202 K HN -0.071 nan 8.250 nan 0.000 0.449 203 S N 0.822 116.258 115.700 -0.439 0.000 2.502 203 S HA 0.422 4.892 4.470 -0.000 0.000 0.304 203 S C -0.920 173.366 174.600 -0.523 0.000 1.097 203 S CA -0.548 57.468 58.200 -0.307 0.000 1.045 203 S CB 0.485 63.596 63.200 -0.147 0.000 1.019 203 S HN 0.560 nan 8.310 nan 0.000 0.481 204 Y N 2.529 122.731 120.300 -0.163 0.000 2.683 204 Y HA 0.370 4.920 4.550 -0.000 0.000 0.297 204 Y C 0.971 176.602 175.900 -0.447 0.000 1.147 204 Y CA -0.519 57.367 58.100 -0.358 0.000 1.274 204 Y CB 0.111 38.362 38.460 -0.348 0.000 1.143 204 Y HN 0.527 nan 8.280 nan 0.000 0.527 205 K N 1.794 122.127 120.400 -0.112 0.000 2.319 205 K HA 0.022 4.342 4.320 -0.000 0.000 0.277 205 K C -0.819 175.747 176.600 -0.057 0.000 1.111 205 K CA -0.036 56.246 56.287 -0.008 0.000 1.093 205 K CB -0.295 32.204 32.500 -0.002 0.000 0.910 205 K HN 0.127 nan 8.250 nan 0.000 0.452 206 F N 6.037 126.022 119.950 0.059 0.000 2.529 206 F HA 0.102 4.629 4.527 -0.000 0.000 0.365 206 F C -1.076 174.741 175.800 0.029 0.000 1.102 206 F CA -1.607 56.421 58.000 0.047 0.000 1.271 206 F CB 0.038 39.066 39.000 0.047 0.000 1.120 206 F HN 0.486 nan 8.300 nan 0.000 0.579 207 P HA 0.050 nan 4.420 nan 0.000 0.265 207 P C -0.618 176.757 177.300 0.125 0.000 1.193 207 P CA -0.201 62.966 63.100 0.112 0.000 0.765 207 P CB 0.509 32.255 31.700 0.077 0.000 0.823 208 R N 1.510 122.062 120.500 0.086 0.000 2.570 208 R HA 0.312 4.652 4.340 -0.000 0.000 0.277 208 R C 1.431 177.760 176.300 0.049 0.000 1.039 208 R CA 0.956 57.095 56.100 0.065 0.000 1.065 208 R CB -0.336 29.991 30.300 0.046 0.000 0.964 208 R HN 0.880 nan 8.270 nan 0.000 0.428 209 G N 1.369 110.189 108.800 0.035 0.000 2.238 209 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 209 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 209 G C 1.043 175.955 174.900 0.021 0.000 0.996 209 G CA 0.229 45.342 45.100 0.023 0.000 0.632 209 G HN 0.584 nan 8.290 nan 0.000 0.503 210 T N 1.610 116.186 114.554 0.037 0.000 2.685 210 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 210 T C 1.441 176.133 174.700 -0.012 0.000 1.034 210 T CA 1.941 64.063 62.100 0.036 0.000 1.149 210 T CB -0.290 68.622 68.868 0.073 0.000 0.860 210 T HN 0.580 nan 8.240 nan 0.000 0.449 211 T N 2.143 116.671 114.554 -0.044 0.000 2.869 211 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 211 T C -0.059 174.622 174.700 -0.033 0.000 0.987 211 T CA -0.670 61.395 62.100 -0.059 0.000 1.109 211 T CB 1.272 70.087 68.868 -0.089 0.000 0.932 211 T HN 0.243 nan 8.240 nan 0.000 0.518 212 A N 3.557 126.359 122.820 -0.029 0.000 2.310 212 A HA 0.577 4.897 4.320 -0.000 0.000 0.300 212 A C 0.043 177.615 177.584 -0.019 0.000 1.269 212 A CA -0.537 51.489 52.037 -0.018 0.000 0.909 212 A CB -0.011 18.981 19.000 -0.013 0.000 1.144 212 A HN 0.692 nan 8.150 nan 0.000 0.540 213 V N 3.888 123.793 119.914 -0.015 0.000 2.713 213 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 213 V C 0.880 176.968 176.094 -0.009 0.000 1.052 213 V CA -0.246 62.046 62.300 -0.013 0.000 0.967 213 V CB 1.616 33.432 31.823 -0.012 0.000 1.019 213 V HN 0.948 nan 8.190 nan 0.000 0.459 214 L N 1.791 123.009 121.223 -0.009 0.000 2.515 214 L HA 0.401 4.741 4.340 -0.000 0.000 0.202 214 L C 0.781 177.648 176.870 -0.005 0.000 1.056 214 L CA 0.474 55.311 54.840 -0.006 0.000 0.847 214 L CB 0.329 42.384 42.059 -0.006 0.000 1.131 214 L HN 0.554 nan 8.230 nan 0.000 0.484 215 K N 0.248 120.645 120.400 -0.005 0.000 2.435 215 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 215 K C -1.301 175.296 176.600 -0.005 0.000 0.954 215 K CA -0.536 55.748 56.287 -0.004 0.000 0.820 215 K CB 2.300 34.798 32.500 -0.004 0.000 1.292 215 K HN -0.137 nan 8.250 nan 0.000 0.436 216 E N 1.973 122.171 120.200 -0.003 0.000 2.291 216 E HA 0.344 4.694 4.350 -0.000 0.000 0.276 216 E C -1.854 174.745 176.600 -0.002 0.000 0.896 216 E CA -0.525 55.873 56.400 -0.003 0.000 0.774 216 E CB 1.624 31.323 29.700 -0.003 0.000 1.227 216 E HN 0.762 nan 8.360 nan 0.000 0.413 217 S N 3.446 119.145 115.700 -0.002 0.000 2.671 217 S HA 0.648 5.118 4.470 -0.000 0.000 0.277 217 S C -0.392 174.207 174.600 -0.001 0.000 1.165 217 S CA -0.881 57.319 58.200 -0.001 0.000 0.822 217 S CB 0.931 64.131 63.200 -0.001 0.000 1.150 217 S HN 0.463 nan 8.310 nan 0.000 0.479 218 I N 0.685 121.255 120.570 0.000 0.000 2.793 218 I HA 0.644 4.814 4.170 -0.000 0.000 0.313 218 I C -0.822 175.295 176.117 0.000 0.000 0.998 218 I CA -1.279 60.021 61.300 0.001 0.000 1.140 218 I CB 1.803 39.804 38.000 0.001 0.000 1.327 218 I HN 0.450 nan 8.210 nan 0.000 0.491 219 V N 1.840 121.755 119.914 0.001 0.000 2.769 219 V HA 0.354 4.474 4.120 -0.000 0.000 0.312 219 V C -0.524 175.571 176.094 0.001 0.000 1.061 219 V CA -0.860 61.440 62.300 0.001 0.000 0.931 219 V CB 1.811 33.634 31.823 0.000 0.000 1.010 219 V HN 0.695 nan 8.190 nan 0.000 0.433 220 N N 1.613 120.314 118.700 0.001 0.000 2.426 220 N HA 0.487 5.227 4.740 -0.000 0.000 0.257 220 N C 0.078 175.589 175.510 0.001 0.000 1.002 220 N CA -0.335 52.716 53.050 0.001 0.000 0.942 220 N CB 1.212 39.700 38.487 0.001 0.000 1.112 220 N HN 0.541 nan 8.380 nan 0.000 0.499 221 I N 1.519 122.090 120.570 0.002 0.000 2.731 221 I HA 0.156 4.326 4.170 -0.000 0.000 0.235 221 I C 0.669 176.787 176.117 0.002 0.000 1.064 221 I CA 0.217 61.518 61.300 0.002 0.000 1.439 221 I CB -0.578 37.424 38.000 0.002 0.000 1.255 221 I HN 0.478 nan 8.210 nan 0.000 0.446 222 C N 3.105 122.406 119.300 0.002 0.000 2.702 222 C HA 0.094 4.554 4.460 -0.000 0.000 0.411 222 C C 0.633 175.624 174.990 0.001 0.000 1.286 222 C CA -0.933 58.086 59.018 0.002 0.000 1.979 222 C CB -0.928 26.814 27.740 0.002 0.000 2.728 222 C HN 0.539 nan 8.230 nan 0.000 0.652 223 D N 0.000 120.401 120.400 0.001 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.800 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683