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 1pvw_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNVEKAIEAL KKGEIILVYD SDEREGETDM VVASQFITPE HIRIMRKDAG DATA SEQUENCE GLICTALHPD ICNKLGIPFM VDILEFASQK FKVLRELYPN DIPYDEKSSF DATA SEQUENCE SITINHRKTF TGITDNDRAF TIKKLAELVK EGRFNDFGKE FRSPGHVTLL DATA SEQUENCE RAAEGLVKNR QGHTEMTVAL AELANLVPIT TICEMMGDDG NAMSKNETKR DATA SEQUENCE YAEKHNLIYL SGEEIINYY 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.011 0.000 1.280 2 N CA 0.000 53.077 53.050 0.045 0.000 0.885 2 N CB 0.000 38.522 38.487 0.058 0.000 1.341 3 N N 1.599 120.306 118.700 0.012 0.000 2.216 3 N HA 0.029 4.739 4.740 -0.050 0.000 0.183 3 N C 1.792 177.277 175.510 -0.043 0.000 1.017 3 N CA 0.971 54.025 53.050 0.006 0.000 0.861 3 N CB -0.146 38.361 38.487 0.035 0.000 0.986 3 N HN 0.088 nan 8.380 nan 0.000 0.428 4 V N 1.088 120.938 119.914 -0.106 0.000 2.295 4 V HA -0.218 3.872 4.120 -0.050 0.000 0.246 4 V C 1.999 177.938 176.094 -0.258 0.000 1.049 4 V CA 1.639 63.794 62.300 -0.242 0.000 1.024 4 V CB -0.526 30.985 31.823 -0.520 0.000 0.648 4 V HN 0.270 nan 8.190 nan 0.000 0.447 5 E N -0.042 120.026 120.200 -0.220 0.000 2.085 5 E HA -0.241 4.079 4.350 -0.050 0.000 0.194 5 E C 2.299 178.861 176.600 -0.063 0.000 0.994 5 E CA 1.467 57.793 56.400 -0.124 0.000 0.801 5 E CB -0.168 29.515 29.700 -0.029 0.000 0.743 5 E HN 0.538 nan 8.360 nan 0.000 0.453 6 K N -0.004 120.372 120.400 -0.040 0.000 2.063 6 K HA -0.144 4.146 4.320 -0.050 0.000 0.208 6 K C 2.184 178.774 176.600 -0.017 0.000 1.048 6 K CA 1.124 57.403 56.287 -0.015 0.000 0.928 6 K CB -0.187 32.314 32.500 0.002 0.000 0.713 6 K HN 0.098 nan 8.250 nan 0.000 0.442 7 A N 1.471 124.272 122.820 -0.032 0.000 1.908 7 A HA -0.181 4.109 4.320 -0.050 0.000 0.218 7 A C 2.118 179.688 177.584 -0.024 0.000 1.181 7 A CA 1.429 53.450 52.037 -0.026 0.000 0.627 7 A CB -0.642 18.331 19.000 -0.046 0.000 0.818 7 A HN 0.199 nan 8.150 nan 0.000 0.445 8 I N -0.435 120.108 120.570 -0.045 0.000 2.179 8 I HA -0.213 3.928 4.170 -0.050 0.000 0.242 8 I C 2.400 178.520 176.117 0.006 0.000 1.088 8 I CA 1.296 62.584 61.300 -0.020 0.000 1.357 8 I CB -0.379 37.599 38.000 -0.038 0.000 1.051 8 I HN 0.280 nan 8.210 nan 0.000 0.409 9 E N 0.980 121.179 120.200 -0.002 0.000 2.153 9 E HA -0.174 4.146 4.350 -0.050 0.000 0.194 9 E C 2.305 178.906 176.600 0.001 0.000 0.988 9 E CA 1.351 57.753 56.400 0.004 0.000 0.811 9 E CB -0.294 29.407 29.700 0.001 0.000 0.746 9 E HN 0.509 nan 8.360 nan 0.000 0.466 10 A N 1.203 124.025 122.820 0.004 0.000 1.898 10 A HA -0.116 4.174 4.320 -0.050 0.000 0.216 10 A C 2.380 179.971 177.584 0.012 0.000 1.181 10 A CA 0.946 52.987 52.037 0.007 0.000 0.620 10 A CB -0.668 18.343 19.000 0.018 0.000 0.819 10 A HN 0.177 nan 8.150 nan 0.000 0.442 11 L N -0.695 120.547 121.223 0.030 0.000 2.046 11 L HA -0.207 4.103 4.340 -0.050 0.000 0.208 11 L C 2.482 179.420 176.870 0.113 0.000 1.077 11 L CA 1.710 56.594 54.840 0.073 0.000 0.747 11 L CB -0.412 41.694 42.059 0.078 0.000 0.896 11 L HN 0.367 nan 8.230 nan 0.000 0.432 12 K N 0.274 120.716 120.400 0.071 0.000 2.211 12 K HA -0.144 4.146 4.320 -0.050 0.000 0.203 12 K C 1.611 178.081 176.600 -0.217 0.000 1.050 12 K CA 1.019 57.339 56.287 0.054 0.000 0.945 12 K CB -0.022 32.505 32.500 0.045 0.000 0.732 12 K HN 0.284 nan 8.250 nan 0.000 0.451 13 K N -0.124 120.168 120.400 -0.180 0.000 2.458 13 K HA 0.073 4.363 4.320 -0.050 0.000 0.194 13 K C 0.626 177.046 176.600 -0.299 0.000 1.024 13 K CA 0.398 56.541 56.287 -0.239 0.000 1.108 13 K CB 0.620 33.056 32.500 -0.107 0.000 0.846 13 K HN 0.282 nan 8.250 nan 0.000 0.518 14 G N 1.893 110.493 108.800 -0.333 0.000 2.160 14 G HA2 -0.283 3.647 3.960 -0.050 0.000 0.251 14 G HA3 -0.283 3.647 3.960 -0.050 0.000 0.251 14 G C -0.307 174.643 174.900 0.083 0.000 1.008 14 G CA 0.102 45.131 45.100 -0.119 0.000 0.724 14 G HN 0.390 nan 8.290 nan 0.000 0.514 15 E N -1.042 119.187 120.200 0.047 0.000 2.280 15 E HA 0.619 4.939 4.350 -0.050 0.000 0.261 15 E C 0.461 177.088 176.600 0.045 0.000 1.088 15 E CA -0.904 55.548 56.400 0.087 0.000 0.915 15 E CB 1.237 30.972 29.700 0.058 0.000 1.141 15 E HN 0.291 nan 8.360 nan 0.000 0.433 16 I N 2.483 123.095 120.570 0.069 0.000 2.396 16 I HA 0.282 4.422 4.170 -0.050 0.000 0.292 16 I C 0.131 176.277 176.117 0.049 0.000 0.999 16 I CA -0.302 61.018 61.300 0.034 0.000 1.310 16 I CB 0.670 38.717 38.000 0.078 0.000 1.404 16 I HN 0.358 nan 8.210 nan 0.000 0.496 17 I N 4.460 125.044 120.570 0.024 0.000 2.785 17 I HA 0.556 4.696 4.170 -0.050 0.000 0.302 17 I C -1.387 174.738 176.117 0.013 0.000 1.069 17 I CA -0.934 60.384 61.300 0.031 0.000 1.045 17 I CB 2.118 40.125 38.000 0.012 0.000 1.236 17 I HN 0.341 nan 8.210 nan 0.000 0.429 18 L N 4.859 126.093 121.223 0.018 0.000 2.309 18 L HA 0.660 4.970 4.340 -0.050 0.000 0.282 18 L C -0.780 175.978 176.870 -0.188 0.000 1.036 18 L CA -1.043 53.777 54.840 -0.033 0.000 0.806 18 L CB 1.853 43.967 42.059 0.092 0.000 1.220 18 L HN 0.434 nan 8.230 nan 0.000 0.429 19 V N 3.015 122.841 119.914 -0.146 0.000 2.482 19 V HA 0.268 4.359 4.120 -0.050 0.000 0.295 19 V C -0.974 175.123 176.094 0.005 0.000 1.026 19 V CA -0.665 61.557 62.300 -0.130 0.000 0.856 19 V CB 1.872 33.690 31.823 -0.008 0.000 1.001 19 V HN 0.473 nan 8.190 nan 0.000 0.424 20 Y N 4.822 124.972 120.300 -0.250 0.000 2.320 20 Y HA 0.342 4.863 4.550 -0.050 0.000 0.334 20 Y C 1.293 177.122 175.900 -0.118 0.000 1.055 20 Y CA -0.623 57.432 58.100 -0.076 0.000 1.143 20 Y CB 1.375 39.792 38.460 -0.072 0.000 1.193 20 Y HN 0.851 nan 8.280 nan 0.000 0.477 21 D N 1.996 121.997 120.400 -0.665 0.000 2.113 21 D HA 0.028 4.638 4.640 -0.050 0.000 0.206 21 D C -0.025 175.986 176.300 -0.482 0.000 0.979 21 D CA 0.933 54.519 54.000 -0.691 0.000 0.862 21 D CB -0.109 40.182 40.800 -0.850 0.000 1.013 21 D HN 0.344 nan 8.370 nan 0.000 0.455 22 S N -1.784 113.536 115.700 -0.634 0.000 2.622 22 S HA 0.156 4.596 4.470 -0.050 0.000 0.275 22 S C -0.856 173.668 174.600 -0.127 0.000 1.112 22 S CA -0.441 57.626 58.200 -0.222 0.000 0.837 22 S CB 1.115 64.246 63.200 -0.115 0.000 1.082 22 S HN 0.063 nan 8.310 nan 0.000 0.456 23 D N 1.429 121.914 120.400 0.142 0.000 2.183 23 D HA -0.010 4.600 4.640 -0.050 0.000 0.203 23 D C 1.060 177.395 176.300 0.059 0.000 0.969 23 D CA 1.146 55.242 54.000 0.160 0.000 0.842 23 D CB 0.103 41.002 40.800 0.165 0.000 0.957 23 D HN 0.557 nan 8.370 nan 0.000 0.484 24 E N 0.082 120.298 120.200 0.027 0.000 2.371 24 E HA 0.048 4.368 4.350 -0.050 0.000 0.194 24 E C 1.552 178.154 176.600 0.004 0.000 1.012 24 E CA 0.222 56.632 56.400 0.017 0.000 0.860 24 E CB 0.456 30.165 29.700 0.014 0.000 0.811 24 E HN 0.143 nan 8.360 nan 0.000 0.502 25 R N 0.139 120.618 120.500 -0.035 0.000 1.866 25 R HA 0.202 4.512 4.340 -0.050 0.000 0.115 25 R C 1.367 177.625 176.300 -0.071 0.000 1.738 25 R CA -0.048 56.033 56.100 -0.032 0.000 1.723 25 R CB 0.093 30.344 30.300 -0.081 0.000 1.274 25 R HN -0.084 nan 8.270 nan 0.000 0.535 26 E N -0.366 119.721 120.200 -0.187 0.000 2.152 26 E HA 0.034 4.354 4.350 -0.050 0.000 0.192 26 E C 0.434 176.925 176.600 -0.182 0.000 0.983 26 E CA 0.778 57.017 56.400 -0.268 0.000 0.818 26 E CB 0.065 29.528 29.700 -0.396 0.000 0.758 26 E HN 0.841 nan 8.360 nan 0.000 0.467 27 G N 1.960 110.610 108.800 -0.251 0.000 2.221 27 G HA2 -0.298 3.633 3.960 -0.050 0.000 0.265 27 G HA3 -0.298 3.633 3.960 -0.050 0.000 0.265 27 G C -0.292 174.565 174.900 -0.072 0.000 1.041 27 G CA 0.565 45.555 45.100 -0.183 0.000 0.807 27 G HN 0.264 nan 8.290 nan 0.000 0.502 28 E N -0.497 119.594 120.200 -0.181 0.000 2.263 28 E HA 0.621 4.941 4.350 -0.050 0.000 0.264 28 E C -0.466 176.168 176.600 0.056 0.000 0.923 28 E CA -0.704 55.687 56.400 -0.015 0.000 0.802 28 E CB 1.592 31.233 29.700 -0.097 0.000 1.228 28 E HN 0.096 nan 8.360 nan 0.000 0.417 29 T N 1.625 116.245 114.554 0.110 0.000 2.794 29 T HA 0.347 4.668 4.350 -0.050 0.000 0.280 29 T C -0.975 173.651 174.700 -0.123 0.000 0.987 29 T CA -0.781 61.389 62.100 0.116 0.000 0.993 29 T CB 0.862 69.856 68.868 0.209 0.000 0.939 29 T HN 0.262 nan 8.240 nan 0.000 0.449 30 D N 1.974 122.248 120.400 -0.211 0.000 2.252 30 D HA 0.436 5.046 4.640 -0.050 0.000 0.245 30 D C -0.154 176.061 176.300 -0.142 0.000 1.009 30 D CA -0.536 53.297 54.000 -0.277 0.000 0.870 30 D CB 1.324 41.842 40.800 -0.470 0.000 1.251 30 D HN 0.349 nan 8.370 nan 0.000 0.460 31 M N 1.167 120.690 119.600 -0.129 0.000 2.216 31 M HA 0.413 4.864 4.480 -0.050 0.000 0.356 31 M C -0.728 175.527 176.300 -0.075 0.000 1.205 31 M CA -0.600 54.649 55.300 -0.085 0.000 1.122 31 M CB 1.386 33.935 32.600 -0.085 0.000 1.571 31 M HN 0.010 nan 8.290 nan 0.000 0.464 32 V N 3.385 123.267 119.914 -0.054 0.000 2.789 32 V HA 0.748 4.839 4.120 -0.050 0.000 0.311 32 V C -0.866 175.189 176.094 -0.064 0.000 1.073 32 V CA -0.811 61.457 62.300 -0.054 0.000 0.921 32 V CB 2.290 34.091 31.823 -0.037 0.000 1.009 32 V HN 0.668 nan 8.190 nan 0.000 0.426 33 V N 2.470 122.332 119.914 -0.085 0.000 2.932 33 V HA 0.852 4.942 4.120 -0.050 0.000 0.307 33 V C -0.136 175.917 176.094 -0.068 0.000 1.147 33 V CA -0.281 61.941 62.300 -0.130 0.000 0.951 33 V CB 2.271 33.892 31.823 -0.337 0.000 1.031 33 V HN 1.283 nan 8.190 nan 0.000 0.426 34 A N 3.865 126.686 122.820 0.000 0.000 2.451 34 A HA 0.456 4.746 4.320 -0.050 0.000 0.266 34 A C 1.275 178.834 177.584 -0.041 0.000 1.119 34 A CA 0.668 52.712 52.037 0.013 0.000 0.786 34 A CB 0.486 19.551 19.000 0.107 0.000 1.061 34 A HN 1.197 nan 8.150 nan 0.000 0.503 35 S N 1.324 116.982 115.700 -0.069 0.000 2.420 35 S HA -0.239 4.202 4.470 -0.050 0.000 0.237 35 S C 2.053 176.584 174.600 -0.115 0.000 1.023 35 S CA 1.849 60.007 58.200 -0.069 0.000 0.991 35 S CB -0.253 62.915 63.200 -0.054 0.000 0.792 35 S HN 0.941 nan 8.310 nan 0.000 0.488 36 Q N -0.202 119.440 119.800 -0.264 0.000 2.369 36 Q HA 0.026 4.336 4.340 -0.050 0.000 0.206 36 Q C 0.832 176.579 176.000 -0.421 0.000 0.963 36 Q CA 1.092 56.647 55.803 -0.413 0.000 0.894 36 Q CB -0.367 27.992 28.738 -0.632 0.000 0.965 36 Q HN 0.627 nan 8.270 nan 0.000 0.475 37 F N 0.108 120.077 119.950 0.032 0.000 2.661 37 F HA 0.317 4.815 4.527 -0.049 0.000 0.306 37 F C 0.499 176.391 175.800 0.154 0.000 1.094 37 F CA -1.314 56.732 58.000 0.076 0.000 1.254 37 F CB 0.689 39.733 39.000 0.074 0.000 1.040 37 F HN 0.008 nan 8.300 nan 0.000 0.562 38 I N 1.904 122.610 120.570 0.225 0.000 2.815 38 I HA 0.035 4.175 4.170 -0.050 0.000 0.291 38 I C 0.649 176.974 176.117 0.347 0.000 1.209 38 I CA 0.634 62.109 61.300 0.292 0.000 1.431 38 I CB 0.458 38.532 38.000 0.124 0.000 1.351 38 I HN 0.206 nan 8.210 nan 0.000 0.585 39 T N 3.559 118.373 114.554 0.433 0.000 2.864 39 T HA 0.539 4.859 4.350 -0.050 0.000 0.299 39 T C -2.260 172.496 174.700 0.093 0.000 1.166 39 T CA -1.464 60.717 62.100 0.136 0.000 1.007 39 T CB 1.598 70.433 68.868 -0.055 0.000 1.219 39 T HN 0.299 nan 8.240 nan 0.000 0.506 40 P HA -0.078 nan 4.420 nan 0.000 0.218 40 P C 1.313 178.626 177.300 0.021 0.000 1.148 40 P CA 1.017 64.144 63.100 0.046 0.000 0.822 40 P CB 0.155 31.873 31.700 0.029 0.000 0.784 41 E N -1.105 119.071 120.200 -0.040 0.000 2.150 41 E HA -0.229 4.092 4.350 -0.050 0.000 0.193 41 E C 1.593 178.178 176.600 -0.025 0.000 0.985 41 E CA 1.003 57.364 56.400 -0.065 0.000 0.814 41 E CB -0.306 29.311 29.700 -0.138 0.000 0.752 41 E HN 0.401 nan 8.360 nan 0.000 0.466 42 H N -0.023 119.074 119.070 0.046 0.000 2.357 42 H HA -0.040 4.486 4.556 -0.051 0.000 0.301 42 H C 2.199 177.547 175.328 0.033 0.000 1.082 42 H CA 1.474 57.548 56.048 0.044 0.000 1.342 42 H CB 0.150 29.943 29.762 0.052 0.000 1.389 42 H HN 0.175 nan 8.280 nan 0.000 0.511 43 I N 0.331 120.999 120.570 0.163 0.000 2.202 43 I HA -0.256 3.884 4.170 -0.050 0.000 0.242 43 I C 2.652 178.809 176.117 0.066 0.000 1.091 43 I CA 1.146 62.505 61.300 0.098 0.000 1.368 43 I CB -0.242 37.810 38.000 0.087 0.000 1.058 43 I HN 0.182 nan 8.210 nan 0.000 0.410 44 R N 1.498 122.032 120.500 0.056 0.000 2.105 44 R HA -0.175 4.135 4.340 -0.050 0.000 0.239 44 R C 2.227 178.552 176.300 0.042 0.000 1.135 44 R CA 1.617 57.741 56.100 0.040 0.000 0.967 44 R CB -0.228 30.090 30.300 0.029 0.000 0.861 44 R HN 0.326 nan 8.270 nan 0.000 0.442 45 I N 0.068 120.671 120.570 0.056 0.000 2.394 45 I HA -0.258 3.882 4.170 -0.050 0.000 0.251 45 I C 2.291 178.424 176.117 0.027 0.000 1.136 45 I CA 1.139 62.473 61.300 0.058 0.000 1.425 45 I CB -0.124 37.929 38.000 0.088 0.000 1.079 45 I HN 0.296 nan 8.210 nan 0.000 0.425 46 M N 0.434 120.052 119.600 0.030 0.000 2.123 46 M HA -0.150 4.300 4.480 -0.050 0.000 0.263 46 M C 2.492 178.784 176.300 -0.013 0.000 1.069 46 M CA 1.640 56.937 55.300 -0.004 0.000 1.133 46 M CB -0.393 32.212 32.600 0.008 0.000 1.356 46 M HN 0.208 nan 8.290 nan 0.000 0.415 47 R N 0.401 120.906 120.500 0.008 0.000 2.115 47 R HA -0.087 4.223 4.340 -0.050 0.000 0.230 47 R C 1.768 178.068 176.300 -0.000 0.000 1.111 47 R CA 1.231 57.335 56.100 0.006 0.000 0.976 47 R CB -0.401 29.910 30.300 0.018 0.000 0.870 47 R HN 0.310 nan 8.270 nan 0.000 0.445 48 K N 0.317 120.720 120.400 0.005 0.000 2.044 48 K HA -0.028 4.262 4.320 -0.050 0.000 0.204 48 K C 1.071 177.666 176.600 -0.007 0.000 1.045 48 K CA 1.434 57.727 56.287 0.009 0.000 0.951 48 K CB 0.169 32.686 32.500 0.028 0.000 0.738 48 K HN 0.123 nan 8.250 nan 0.000 0.443 49 D N -0.608 119.773 120.400 -0.031 0.000 2.354 49 D HA 0.071 4.682 4.640 -0.050 0.000 0.209 49 D C 1.003 177.181 176.300 -0.203 0.000 1.015 49 D CA 0.335 54.274 54.000 -0.103 0.000 0.867 49 D CB 0.727 41.459 40.800 -0.114 0.000 0.933 49 D HN 0.180 nan 8.370 nan 0.000 0.520 50 A N -0.581 122.152 122.820 -0.145 0.000 2.042 50 A HA 0.537 4.827 4.320 -0.050 0.000 0.207 50 A C 1.881 179.411 177.584 -0.089 0.000 1.598 50 A CA 1.100 53.049 52.037 -0.148 0.000 0.818 50 A CB -0.135 18.784 19.000 -0.135 0.000 1.169 50 A HN 0.174 nan 8.150 nan 0.000 0.548 51 G N -1.651 107.114 108.800 -0.058 0.000 2.217 51 G HA2 -0.056 3.875 3.960 -0.050 0.000 0.246 51 G HA3 -0.056 3.875 3.960 -0.050 0.000 0.246 51 G C 1.068 175.952 174.900 -0.026 0.000 0.990 51 G CA 0.751 45.831 45.100 -0.034 0.000 0.627 51 G HN 1.435 nan 8.290 nan 0.000 0.522 52 G N -0.495 108.281 108.800 -0.041 0.000 2.481 52 G HA2 0.526 4.456 3.960 -0.050 0.000 0.251 52 G HA3 0.526 4.456 3.960 -0.050 0.000 0.251 52 G C 0.368 175.263 174.900 -0.008 0.000 1.492 52 G CA -0.387 44.693 45.100 -0.032 0.000 1.060 52 G HN 0.658 nan 8.290 nan 0.000 0.553 53 L N -0.007 121.219 121.223 0.006 0.000 2.350 53 L HA 0.361 4.671 4.340 -0.050 0.000 0.275 53 L C -0.090 176.794 176.870 0.024 0.000 1.099 53 L CA -0.369 54.495 54.840 0.040 0.000 0.808 53 L CB 1.379 43.497 42.059 0.098 0.000 1.149 53 L HN 0.260 nan 8.230 nan 0.000 0.442 54 I N 2.458 123.052 120.570 0.040 0.000 2.301 54 I HA 0.200 4.340 4.170 -0.050 0.000 0.292 54 I C -0.470 175.675 176.117 0.047 0.000 1.046 54 I CA -0.117 61.202 61.300 0.032 0.000 1.282 54 I CB 0.727 38.753 38.000 0.042 0.000 1.409 54 I HN 0.533 nan 8.210 nan 0.000 0.484 55 C N 3.759 123.073 119.300 0.025 0.000 2.707 55 C HA 0.612 5.042 4.460 -0.050 0.000 0.313 55 C C 0.305 175.301 174.990 0.009 0.000 1.209 55 C CA -0.475 58.564 59.018 0.034 0.000 1.635 55 C CB 2.064 29.820 27.740 0.027 0.000 2.206 55 C HN 0.630 nan 8.230 nan 0.000 0.485 56 T N 2.116 116.678 114.554 0.014 0.000 2.815 56 T HA 0.609 4.929 4.350 -0.050 0.000 0.289 56 T C -0.113 174.579 174.700 -0.014 0.000 1.000 56 T CA -0.002 62.096 62.100 -0.004 0.000 0.958 56 T CB 1.112 69.979 68.868 -0.002 0.000 0.944 56 T HN 0.905 nan 8.240 nan 0.000 0.442 57 A N 3.875 126.681 122.820 -0.024 0.000 2.328 57 A HA 0.735 5.025 4.320 -0.050 0.000 0.284 57 A C -0.758 176.808 177.584 -0.029 0.000 1.160 57 A CA -0.437 51.581 52.037 -0.031 0.000 0.818 57 A CB 0.091 19.069 19.000 -0.036 0.000 1.087 57 A HN 0.630 nan 8.150 nan 0.000 0.504 58 L N 2.459 123.657 121.223 -0.041 0.000 2.365 58 L HA 0.333 4.644 4.340 -0.050 0.000 0.273 58 L C 0.510 177.369 176.870 -0.018 0.000 1.000 58 L CA -0.448 54.375 54.840 -0.028 0.000 0.819 58 L CB 1.385 43.408 42.059 -0.060 0.000 1.284 58 L HN 0.795 nan 8.230 nan 0.000 0.418 59 H N 5.354 124.385 119.070 -0.064 0.000 2.928 59 H HA 0.068 4.594 4.556 -0.050 0.000 0.338 59 H C -1.662 173.617 175.328 -0.082 0.000 1.047 59 H CA -1.049 54.965 56.048 -0.056 0.000 1.435 59 H CB 1.472 31.214 29.762 -0.032 0.000 1.428 59 H HN 0.404 nan 8.280 nan 0.000 0.590 60 P HA -0.196 nan 4.420 nan 0.000 0.217 60 P C 0.795 178.144 177.300 0.081 0.000 1.151 60 P CA 1.265 64.354 63.100 -0.018 0.000 0.849 60 P CB 0.479 32.132 31.700 -0.078 0.000 0.787 61 D N -0.095 120.498 120.400 0.322 0.000 2.117 61 D HA -0.103 4.507 4.640 -0.050 0.000 0.197 61 D C 2.198 178.461 176.300 -0.061 0.000 0.987 61 D CA 0.939 54.980 54.000 0.069 0.000 0.829 61 D CB -0.701 40.064 40.800 -0.059 0.000 0.961 61 D HN 0.274 nan 8.370 nan 0.000 0.460 62 I N 0.406 120.955 120.570 -0.035 0.000 2.202 62 I HA -0.245 3.895 4.170 -0.050 0.000 0.242 62 I C 2.451 178.455 176.117 -0.188 0.000 1.091 62 I CA 0.543 61.779 61.300 -0.107 0.000 1.368 62 I CB -0.203 37.776 38.000 -0.036 0.000 1.058 62 I HN 0.044 nan 8.210 nan 0.000 0.410 63 C N 0.979 120.186 119.300 -0.155 0.000 2.403 63 C HA -0.167 4.263 4.460 -0.050 0.000 0.277 63 C C 2.639 177.491 174.990 -0.230 0.000 1.248 63 C CA 0.995 59.884 59.018 -0.216 0.000 1.762 63 C CB -1.444 26.162 27.740 -0.224 0.000 2.014 63 C HN 0.551 nan 8.230 nan 0.000 0.486 64 N N 0.745 119.330 118.700 -0.191 0.000 2.216 64 N HA -0.076 4.634 4.740 -0.050 0.000 0.183 64 N C 1.683 177.046 175.510 -0.246 0.000 1.017 64 N CA 1.000 53.939 53.050 -0.184 0.000 0.861 64 N CB -0.341 38.070 38.487 -0.128 0.000 0.986 64 N HN 0.617 nan 8.380 nan 0.000 0.428 65 K N 0.514 120.709 120.400 -0.342 0.000 2.211 65 K HA 0.053 4.344 4.320 -0.050 0.000 0.203 65 K C 1.585 177.863 176.600 -0.537 0.000 1.050 65 K CA 0.606 56.573 56.287 -0.534 0.000 0.945 65 K CB 0.124 32.075 32.500 -0.915 0.000 0.732 65 K HN 0.157 nan 8.250 nan 0.000 0.451 66 L N -0.700 120.250 121.223 -0.455 0.000 2.616 66 L HA 0.166 4.476 4.340 -0.050 0.000 0.229 66 L C 0.845 177.523 176.870 -0.320 0.000 1.110 66 L CA 0.079 54.654 54.840 -0.441 0.000 0.884 66 L CB 0.423 42.092 42.059 -0.650 0.000 1.115 66 L HN 0.352 nan 8.230 nan 0.000 0.481 67 G N 1.535 110.183 108.800 -0.253 0.000 2.198 67 G HA2 -0.281 3.649 3.960 -0.050 0.000 0.257 67 G HA3 -0.281 3.649 3.960 -0.050 0.000 0.257 67 G C 0.151 174.949 174.900 -0.171 0.000 1.042 67 G CA -0.186 44.807 45.100 -0.177 0.000 0.791 67 G HN 0.290 nan 8.290 nan 0.000 0.502 68 I N 2.477 122.915 120.570 -0.220 0.000 2.379 68 I HA 0.250 4.390 4.170 -0.050 0.000 0.290 68 I C -1.002 174.989 176.117 -0.209 0.000 1.063 68 I CA -1.702 59.480 61.300 -0.197 0.000 1.351 68 I CB 0.936 38.798 38.000 -0.231 0.000 1.410 68 I HN 0.065 nan 8.210 nan 0.000 0.505 69 P HA 0.327 nan 4.420 nan 0.000 0.284 69 P C -0.807 176.401 177.300 -0.153 0.000 1.287 69 P CA -0.566 62.447 63.100 -0.146 0.000 0.824 69 P CB 0.947 32.620 31.700 -0.044 0.000 1.180 70 F N 0.140 120.095 119.950 0.008 0.000 2.418 70 F HA 0.111 4.608 4.527 -0.049 0.000 0.341 70 F C 2.304 178.128 175.800 0.041 0.000 1.120 70 F CA -0.558 57.459 58.000 0.028 0.000 1.232 70 F CB 0.758 39.774 39.000 0.028 0.000 1.175 70 F HN 0.221 nan 8.300 nan 0.000 0.569 71 M N 3.107 122.877 119.600 0.283 0.000 2.159 71 M HA -0.121 4.330 4.480 -0.050 0.000 0.263 71 M C 1.861 178.251 176.300 0.151 0.000 1.063 71 M CA 1.878 57.276 55.300 0.163 0.000 1.110 71 M CB -0.636 32.039 32.600 0.124 0.000 1.374 71 M HN 0.480 nan 8.290 nan 0.000 0.411 72 V N -2.243 117.771 119.914 0.166 0.000 2.490 72 V HA -0.193 3.897 4.120 -0.050 0.000 0.250 72 V C 1.650 177.849 176.094 0.175 0.000 1.061 72 V CA 2.174 64.550 62.300 0.126 0.000 1.064 72 V CB -1.499 30.351 31.823 0.045 0.000 0.670 72 V HN 0.321 nan 8.190 nan 0.000 0.461 73 D N 0.578 121.096 120.400 0.197 0.000 2.178 73 D HA 0.008 4.618 4.640 -0.050 0.000 0.202 73 D C 2.115 178.522 176.300 0.178 0.000 0.974 73 D CA 1.498 55.608 54.000 0.184 0.000 0.841 73 D CB -0.121 40.784 40.800 0.175 0.000 0.953 73 D HN 0.507 nan 8.370 nan 0.000 0.478 74 I N 0.258 120.921 120.570 0.154 0.000 2.286 74 I HA -0.176 3.964 4.170 -0.050 0.000 0.245 74 I C 2.276 178.512 176.117 0.199 0.000 1.104 74 I CA 0.591 61.983 61.300 0.153 0.000 1.397 74 I CB -0.010 38.050 38.000 0.099 0.000 1.072 74 I HN -0.031 nan 8.210 nan 0.000 0.417 75 L N 0.316 121.632 121.223 0.156 0.000 2.072 75 L HA -0.195 4.115 4.340 -0.050 0.000 0.205 75 L C 2.593 179.566 176.870 0.171 0.000 1.079 75 L CA 1.281 56.205 54.840 0.140 0.000 0.752 75 L CB -0.527 41.590 42.059 0.098 0.000 0.906 75 L HN 0.287 nan 8.230 nan 0.000 0.436 76 E N 0.191 120.507 120.200 0.194 0.000 2.085 76 E HA -0.289 4.031 4.350 -0.050 0.000 0.194 76 E C 2.145 178.846 176.600 0.169 0.000 0.994 76 E CA 1.463 57.968 56.400 0.175 0.000 0.801 76 E CB -0.095 29.715 29.700 0.183 0.000 0.743 76 E HN 0.396 nan 8.360 nan 0.000 0.453 77 F N 0.724 120.720 119.950 0.077 0.000 2.206 77 F HA 0.040 4.537 4.527 -0.051 0.000 0.298 77 F C 1.967 177.817 175.800 0.084 0.000 1.090 77 F CA 1.334 59.373 58.000 0.066 0.000 1.323 77 F CB -0.189 38.849 39.000 0.062 0.000 1.028 77 F HN 0.060 nan 8.300 nan 0.000 0.492 78 A N -0.457 122.490 122.820 0.211 0.000 2.206 78 A HA -0.034 4.257 4.320 -0.050 0.000 0.211 78 A C 2.141 179.828 177.584 0.172 0.000 1.158 78 A CA 1.066 53.221 52.037 0.198 0.000 0.761 78 A CB -1.205 17.974 19.000 0.298 0.000 0.801 78 A HN 0.464 nan 8.150 nan 0.000 0.473 79 S N -0.417 115.334 115.700 0.084 0.000 2.507 79 S HA -0.184 4.256 4.470 -0.050 0.000 0.235 79 S C 1.610 176.192 174.600 -0.030 0.000 0.988 79 S CA 1.031 59.274 58.200 0.071 0.000 0.944 79 S CB -0.416 62.816 63.200 0.052 0.000 0.762 79 S HN 0.698 nan 8.310 nan 0.000 0.526 80 Q N 0.818 120.535 119.800 -0.138 0.000 2.226 80 Q HA 0.012 4.322 4.340 -0.050 0.000 0.204 80 Q C 2.161 178.037 176.000 -0.206 0.000 0.975 80 Q CA 1.241 56.927 55.803 -0.194 0.000 0.866 80 Q CB -0.108 28.444 28.738 -0.310 0.000 0.915 80 Q HN 0.671 nan 8.270 nan 0.000 0.440 81 K N -0.421 119.828 120.400 -0.250 0.000 2.329 81 K HA 0.084 4.374 4.320 -0.050 0.000 0.198 81 K C -0.455 175.764 176.600 -0.634 0.000 1.085 81 K CA 0.076 56.069 56.287 -0.491 0.000 0.961 81 K CB 0.681 32.759 32.500 -0.703 0.000 0.971 81 K HN -0.022 nan 8.250 nan 0.000 0.502 82 F N 1.977 121.905 119.950 -0.037 0.000 2.363 82 F HA 0.369 4.866 4.527 -0.050 0.000 0.366 82 F C 0.672 176.460 175.800 -0.020 0.000 1.083 82 F CA -0.830 57.158 58.000 -0.020 0.000 1.176 82 F CB 1.411 40.406 39.000 -0.008 0.000 1.432 82 F HN -0.187 nan 8.300 nan 0.000 0.482 83 K N 0.523 120.970 120.400 0.078 0.000 2.089 83 K HA -0.182 4.108 4.320 -0.050 0.000 0.210 83 K C 2.115 178.754 176.600 0.065 0.000 1.048 83 K CA 1.405 57.718 56.287 0.044 0.000 0.926 83 K CB -0.210 32.295 32.500 0.009 0.000 0.714 83 K HN 0.486 nan 8.250 nan 0.000 0.448 84 V N 1.467 121.432 119.914 0.084 0.000 2.453 84 V HA -0.242 3.848 4.120 -0.050 0.000 0.252 84 V C 1.830 177.964 176.094 0.068 0.000 1.068 84 V CA 1.568 63.908 62.300 0.067 0.000 1.070 84 V CB -0.253 31.608 31.823 0.063 0.000 0.664 84 V HN 0.213 nan 8.190 nan 0.000 0.461 85 L N -0.088 121.189 121.223 0.090 0.000 2.187 85 L HA -0.140 4.171 4.340 -0.050 0.000 0.213 85 L C 2.504 179.430 176.870 0.094 0.000 1.100 85 L CA 2.099 56.989 54.840 0.083 0.000 0.765 85 L CB -1.124 40.994 42.059 0.099 0.000 0.904 85 L HN 0.340 nan 8.230 nan 0.000 0.437 86 R N -0.513 120.034 120.500 0.078 0.000 2.148 86 R HA -0.104 4.206 4.340 -0.050 0.000 0.223 86 R C 1.857 178.202 176.300 0.075 0.000 1.088 86 R CA 0.784 56.923 56.100 0.065 0.000 0.985 86 R CB 0.160 30.472 30.300 0.021 0.000 0.880 86 R HN 0.313 nan 8.270 nan 0.000 0.451 87 E N 0.529 120.768 120.200 0.064 0.000 2.216 87 E HA -0.118 4.202 4.350 -0.050 0.000 0.192 87 E C 1.704 178.350 176.600 0.076 0.000 0.988 87 E CA 0.725 57.160 56.400 0.059 0.000 0.834 87 E CB 0.057 29.781 29.700 0.040 0.000 0.772 87 E HN 0.410 nan 8.360 nan 0.000 0.479 88 L N 0.492 121.763 121.223 0.079 0.000 2.599 88 L HA 0.049 4.359 4.340 -0.050 0.000 0.230 88 L C 0.746 177.664 176.870 0.080 0.000 1.141 88 L CA -0.374 54.502 54.840 0.061 0.000 0.877 88 L CB -0.472 41.607 42.059 0.033 0.000 1.009 88 L HN 0.020 nan 8.230 nan 0.000 0.447 89 Y N 3.374 123.674 120.300 0.000 0.000 2.810 89 Y HA -0.029 4.491 4.550 -0.050 0.000 0.332 89 Y C -1.751 174.143 175.900 -0.011 0.000 1.243 89 Y CA -1.857 56.242 58.100 -0.002 0.000 1.537 89 Y CB 0.331 38.789 38.460 -0.003 0.000 1.265 89 Y HN -0.042 nan 8.280 nan 0.000 0.572 90 P HA 0.095 nan 4.420 nan 0.000 0.230 90 P C -0.721 176.296 177.300 -0.473 0.000 1.791 90 P CA 0.275 63.106 63.100 -0.447 0.000 1.020 90 P CB -0.576 30.885 31.700 -0.398 0.000 1.977 91 N N 0.212 118.812 118.700 -0.166 0.000 2.322 91 N HA -0.027 4.684 4.740 -0.050 0.000 0.194 91 N C -0.175 175.321 175.510 -0.024 0.000 1.126 91 N CA -0.295 52.770 53.050 0.026 0.000 0.845 91 N CB 0.015 38.660 38.487 0.262 0.000 0.976 91 N HN 0.025 nan 8.380 nan 0.000 0.475 92 D N 0.528 120.884 120.400 -0.074 0.000 2.879 92 D HA 0.170 4.780 4.640 -0.050 0.000 0.351 92 D C -0.635 175.597 176.300 -0.114 0.000 1.239 92 D CA -0.420 53.538 54.000 -0.070 0.000 0.771 92 D CB -0.532 40.248 40.800 -0.035 0.000 1.176 92 D HN 0.220 nan 8.370 nan 0.000 0.496 93 I N 1.325 121.787 120.570 -0.181 0.000 2.352 93 I HA 0.161 4.302 4.170 -0.050 0.000 0.290 93 I C -1.180 174.754 176.117 -0.305 0.000 1.036 93 I CA -1.907 59.223 61.300 -0.284 0.000 1.336 93 I CB 1.565 39.321 38.000 -0.406 0.000 1.407 93 I HN -0.127 nan 8.210 nan 0.000 0.497 94 P HA -0.214 nan 4.420 nan 0.000 0.212 94 P C 1.205 178.440 177.300 -0.109 0.000 1.178 94 P CA 1.697 64.728 63.100 -0.115 0.000 0.915 94 P CB -0.047 31.664 31.700 0.019 0.000 0.788 95 Y N -2.746 117.532 120.300 -0.037 0.000 2.561 95 Y HA 0.288 4.808 4.550 -0.050 0.000 0.291 95 Y C 0.590 176.455 175.900 -0.057 0.000 1.141 95 Y CA 0.022 58.094 58.100 -0.046 0.000 1.303 95 Y CB -0.413 38.017 38.460 -0.051 0.000 1.015 95 Y HN -0.106 nan 8.280 nan 0.000 0.547 96 D N -0.686 119.480 120.400 -0.390 0.000 2.665 96 D HA 0.107 4.717 4.640 -0.050 0.000 0.287 96 D C -0.051 176.094 176.300 -0.259 0.000 1.266 96 D CA -0.364 53.499 54.000 -0.227 0.000 0.830 96 D CB 1.633 42.353 40.800 -0.133 0.000 1.356 96 D HN 0.048 nan 8.370 nan 0.000 0.437 97 E N 0.043 120.141 120.200 -0.171 0.000 2.072 97 E HA -0.039 4.281 4.350 -0.050 0.000 0.190 97 E C 0.180 176.665 176.600 -0.192 0.000 0.982 97 E CA 1.180 57.488 56.400 -0.154 0.000 0.803 97 E CB 0.191 29.826 29.700 -0.109 0.000 0.755 97 E HN 0.295 nan 8.360 nan 0.000 0.453 98 K N -0.402 119.873 120.400 -0.208 0.000 2.533 98 K HA 0.507 4.798 4.320 -0.050 0.000 0.272 98 K C -0.766 175.703 176.600 -0.218 0.000 0.985 98 K CA -0.896 55.248 56.287 -0.239 0.000 0.876 98 K CB 1.857 34.193 32.500 -0.273 0.000 1.452 98 K HN -0.026 nan 8.250 nan 0.000 0.439 99 S N -0.397 115.187 115.700 -0.194 0.000 2.672 99 S HA 0.160 4.600 4.470 -0.050 0.000 0.276 99 S C 0.603 175.144 174.600 -0.099 0.000 1.207 99 S CA -0.024 58.111 58.200 -0.107 0.000 1.002 99 S CB 1.103 64.310 63.200 0.011 0.000 0.998 99 S HN 0.776 nan 8.310 nan 0.000 0.542 100 S N 1.057 116.725 115.700 -0.052 0.000 2.572 100 S HA 0.329 4.769 4.470 -0.050 0.000 0.228 100 S C -0.121 174.602 174.600 0.204 0.000 0.963 100 S CA -0.626 57.652 58.200 0.130 0.000 0.939 100 S CB -0.703 62.524 63.200 0.045 0.000 0.804 100 S HN 0.537 nan 8.310 nan 0.000 0.480 101 F N 2.709 122.752 119.950 0.154 0.000 2.602 101 F HA 0.480 4.977 4.527 -0.049 0.000 0.367 101 F C 1.172 177.069 175.800 0.161 0.000 1.126 101 F CA 0.017 58.087 58.000 0.118 0.000 1.321 101 F CB 0.874 39.912 39.000 0.064 0.000 1.094 101 F HN 0.245 nan 8.300 nan 0.000 0.594 102 S N 3.024 118.936 115.700 0.353 0.000 2.998 102 S HA 0.709 5.149 4.470 -0.050 0.000 0.307 102 S C -0.210 174.458 174.600 0.113 0.000 1.063 102 S CA -0.836 57.465 58.200 0.169 0.000 0.895 102 S CB 0.322 63.549 63.200 0.045 0.000 1.362 102 S HN 0.449 nan 8.310 nan 0.000 0.657 103 I N 1.001 121.604 120.570 0.055 0.000 3.211 103 I HA 0.562 4.702 4.170 -0.050 0.000 0.297 103 I C -0.042 176.095 176.117 0.034 0.000 1.095 103 I CA -0.481 60.840 61.300 0.034 0.000 1.239 103 I CB 0.731 38.751 38.000 0.034 0.000 1.455 103 I HN 0.625 nan 8.210 nan 0.000 0.630 104 T N 2.114 116.676 114.554 0.013 0.000 2.812 104 T HA 0.707 5.028 4.350 -0.050 0.000 0.282 104 T C -0.380 174.334 174.700 0.022 0.000 0.990 104 T CA -0.721 61.388 62.100 0.014 0.000 0.960 104 T CB 1.398 70.252 68.868 -0.024 0.000 0.948 104 T HN 0.726 nan 8.240 nan 0.000 0.438 105 I N 0.481 121.076 120.570 0.042 0.000 3.436 105 I HA 0.778 4.919 4.170 -0.050 0.000 0.296 105 I C -0.640 175.554 176.117 0.127 0.000 1.143 105 I CA -1.443 59.894 61.300 0.061 0.000 1.009 105 I CB 2.224 40.233 38.000 0.015 0.000 1.301 105 I HN 0.750 nan 8.210 nan 0.000 0.503 106 N N -0.716 118.092 118.700 0.180 0.000 2.710 106 N HA 0.218 4.929 4.740 -0.050 0.000 0.257 106 N C -1.705 173.983 175.510 0.297 0.000 1.140 106 N CA -0.672 52.531 53.050 0.255 0.000 0.953 106 N CB 1.511 40.148 38.487 0.251 0.000 1.664 106 N HN 0.676 nan 8.380 nan 0.000 0.497 107 H N 1.731 120.965 119.070 0.274 0.000 2.899 107 H HA 0.155 4.683 4.556 -0.046 0.000 0.303 107 H C 1.132 176.534 175.328 0.122 0.000 1.042 107 H CA 0.580 56.762 56.048 0.222 0.000 1.479 107 H CB 0.647 30.599 29.762 0.316 0.000 1.493 107 H HN 0.428 nan 8.280 nan 0.000 0.534 108 R N 2.974 123.416 120.500 -0.096 0.000 2.261 108 R HA -0.186 4.125 4.340 -0.050 0.000 0.236 108 R C 1.247 177.544 176.300 -0.005 0.000 1.141 108 R CA 1.492 57.555 56.100 -0.063 0.000 1.001 108 R CB 0.108 30.320 30.300 -0.146 0.000 0.866 108 R HN 0.546 nan 8.270 nan 0.000 0.468 109 K N -0.108 120.366 120.400 0.123 0.000 2.314 109 K HA -0.011 4.279 4.320 -0.050 0.000 0.198 109 K C 0.845 177.489 176.600 0.074 0.000 1.045 109 K CA 0.805 57.165 56.287 0.123 0.000 0.988 109 K CB 0.293 32.967 32.500 0.291 0.000 0.783 109 K HN 0.212 nan 8.250 nan 0.000 0.484 110 T N -1.735 112.922 114.554 0.171 0.000 2.856 110 T HA 0.089 4.409 4.350 -0.050 0.000 0.306 110 T C 0.794 175.577 174.700 0.139 0.000 1.062 110 T CA -0.427 61.780 62.100 0.179 0.000 1.083 110 T CB 0.411 69.404 68.868 0.209 0.000 0.984 110 T HN -0.146 nan 8.240 nan 0.000 0.542 111 F N 1.381 121.310 119.950 -0.034 0.000 2.044 111 F HA 0.100 4.627 4.527 -0.000 0.000 0.286 111 F C 3.110 178.884 175.800 -0.042 0.000 1.173 111 F CA 1.624 59.602 58.000 -0.035 0.000 1.141 111 F CB -1.175 37.797 39.000 -0.047 0.000 1.012 111 F HN 0.815 nan 8.300 nan 0.000 0.482 112 T N -3.119 111.526 114.554 0.151 0.000 3.009 112 T HA 0.341 4.661 4.350 -0.050 0.000 0.258 112 T C 1.836 176.385 174.700 -0.251 0.000 1.063 112 T CA 0.871 62.952 62.100 -0.032 0.000 1.139 112 T CB -0.047 68.795 68.868 -0.044 0.000 0.890 112 T HN 0.616 nan 8.240 nan 0.000 0.471 113 G N 0.954 109.673 108.800 -0.134 0.000 2.225 113 G HA2 -0.264 3.666 3.960 -0.050 0.000 0.254 113 G HA3 -0.264 3.666 3.960 -0.050 0.000 0.254 113 G C 0.642 175.433 174.900 -0.182 0.000 0.988 113 G CA 0.376 45.390 45.100 -0.143 0.000 0.625 113 G HN 0.622 nan 8.290 nan 0.000 0.527 114 I N 2.360 122.773 120.570 -0.262 0.000 3.228 114 I HA 0.262 4.403 4.170 -0.050 0.000 0.279 114 I C 1.936 178.040 176.117 -0.021 0.000 1.221 114 I CA 1.619 62.854 61.300 -0.108 0.000 1.458 114 I CB -0.251 37.691 38.000 -0.097 0.000 1.105 114 I HN 0.450 nan 8.210 nan 0.000 0.445 115 T N -1.331 113.205 114.554 -0.029 0.000 2.795 115 T HA -0.031 4.290 4.350 -0.050 0.000 0.314 115 T C 1.024 175.733 174.700 0.016 0.000 1.069 115 T CA 0.037 62.130 62.100 -0.011 0.000 1.071 115 T CB 0.360 69.209 68.868 -0.032 0.000 0.988 115 T HN 0.208 nan 8.240 nan 0.000 0.543 116 D N 1.109 121.520 120.400 0.018 0.000 2.117 116 D HA -0.116 4.494 4.640 -0.050 0.000 0.197 116 D C 1.982 178.312 176.300 0.049 0.000 0.987 116 D CA 1.116 55.138 54.000 0.037 0.000 0.829 116 D CB -0.325 40.492 40.800 0.029 0.000 0.961 116 D HN 0.527 nan 8.370 nan 0.000 0.460 117 N N 1.136 119.852 118.700 0.027 0.000 2.084 117 N HA -0.123 4.587 4.740 -0.050 0.000 0.190 117 N C 1.342 176.901 175.510 0.082 0.000 1.030 117 N CA 0.896 53.968 53.050 0.036 0.000 0.849 117 N CB -0.329 38.146 38.487 -0.019 0.000 1.012 117 N HN 0.209 nan 8.380 nan 0.000 0.423 118 D N 0.803 121.240 120.400 0.063 0.000 2.097 118 D HA -0.089 4.522 4.640 -0.050 0.000 0.195 118 D C 2.058 178.469 176.300 0.185 0.000 0.989 118 D CA 0.852 54.924 54.000 0.120 0.000 0.827 118 D CB -0.099 40.748 40.800 0.079 0.000 0.966 118 D HN 0.278 nan 8.370 nan 0.000 0.456 119 R N 0.526 121.106 120.500 0.134 0.000 2.075 119 R HA 0.004 4.315 4.340 -0.050 0.000 0.232 119 R C 2.279 178.663 176.300 0.141 0.000 1.126 119 R CA 1.098 57.281 56.100 0.138 0.000 0.963 119 R CB -0.224 30.139 30.300 0.106 0.000 0.858 119 R HN 0.084 nan 8.270 nan 0.000 0.435 120 A N 0.725 123.628 122.820 0.139 0.000 1.930 120 A HA -0.174 4.116 4.320 -0.050 0.000 0.217 120 A C 1.901 179.567 177.584 0.136 0.000 1.175 120 A CA 0.916 53.032 52.037 0.132 0.000 0.627 120 A CB -0.536 18.543 19.000 0.131 0.000 0.815 120 A HN 0.321 nan 8.150 nan 0.000 0.443 121 F N 1.356 121.316 119.950 0.017 0.000 2.051 121 F HA -0.162 4.332 4.527 -0.055 0.000 0.296 121 F C 2.539 178.306 175.800 -0.054 0.000 1.122 121 F CA 2.403 60.381 58.000 -0.037 0.000 1.201 121 F CB -0.825 38.138 39.000 -0.061 0.000 0.978 121 F HN 0.204 nan 8.300 nan 0.000 0.472 122 T N 1.472 116.085 114.554 0.099 0.000 2.665 122 T HA -0.228 4.092 4.350 -0.050 0.000 0.268 122 T C 2.137 176.915 174.700 0.129 0.000 1.035 122 T CA 2.167 64.360 62.100 0.156 0.000 1.151 122 T CB -0.563 68.493 68.868 0.312 0.000 0.862 122 T HN 0.281 nan 8.240 nan 0.000 0.438 123 I N 0.491 121.107 120.570 0.077 0.000 2.252 123 I HA -0.125 4.015 4.170 -0.050 0.000 0.245 123 I C 2.606 178.727 176.117 0.005 0.000 1.102 123 I CA 1.193 62.519 61.300 0.043 0.000 1.385 123 I CB -0.249 37.777 38.000 0.044 0.000 1.064 123 I HN 0.159 nan 8.210 nan 0.000 0.414 124 K N 0.859 121.236 120.400 -0.038 0.000 2.148 124 K HA -0.163 4.127 4.320 -0.050 0.000 0.204 124 K C 2.124 178.665 176.600 -0.098 0.000 1.050 124 K CA 1.024 57.268 56.287 -0.072 0.000 0.942 124 K CB 0.188 32.641 32.500 -0.078 0.000 0.724 124 K HN 0.053 nan 8.250 nan 0.000 0.446 125 K N 0.872 121.179 120.400 -0.155 0.000 2.057 125 K HA -0.140 4.151 4.320 -0.050 0.000 0.206 125 K C 2.099 178.846 176.600 0.247 0.000 1.050 125 K CA 0.768 57.014 56.287 -0.069 0.000 0.935 125 K CB -0.459 31.906 32.500 -0.226 0.000 0.715 125 K HN 0.158 nan 8.250 nan 0.000 0.439 126 L N 1.261 122.669 121.223 0.307 0.000 1.989 126 L HA -0.113 4.197 4.340 -0.050 0.000 0.211 126 L C 2.169 179.108 176.870 0.115 0.000 1.071 126 L CA 2.187 57.155 54.840 0.213 0.000 0.749 126 L CB -0.916 41.100 42.059 -0.071 0.000 0.890 126 L HN 0.144 nan 8.230 nan 0.000 0.431 127 A N -1.239 121.600 122.820 0.033 0.000 2.019 127 A HA -0.237 4.053 4.320 -0.050 0.000 0.219 127 A C 2.295 179.865 177.584 -0.023 0.000 1.164 127 A CA 1.826 53.853 52.037 -0.017 0.000 0.644 127 A CB -0.627 18.329 19.000 -0.072 0.000 0.805 127 A HN 0.649 nan 8.150 nan 0.000 0.449 128 E N -0.636 119.559 120.200 -0.008 0.000 2.076 128 E HA -0.054 4.267 4.350 -0.050 0.000 0.190 128 E C 1.971 178.567 176.600 -0.007 0.000 0.979 128 E CA 0.742 57.126 56.400 -0.026 0.000 0.807 128 E CB -0.132 29.545 29.700 -0.038 0.000 0.761 128 E HN 0.644 nan 8.360 nan 0.000 0.454 129 L N 0.347 121.606 121.223 0.061 0.000 2.131 129 L HA -0.138 4.172 4.340 -0.050 0.000 0.210 129 L C 2.022 178.876 176.870 -0.026 0.000 1.092 129 L CA 0.868 55.745 54.840 0.062 0.000 0.759 129 L CB 0.019 42.218 42.059 0.233 0.000 0.903 129 L HN 0.020 nan 8.230 nan 0.000 0.435 130 V N 0.185 120.112 119.914 0.021 0.000 2.323 130 V HA -0.257 3.833 4.120 -0.050 0.000 0.244 130 V C 2.569 178.614 176.094 -0.082 0.000 1.041 130 V CA 2.035 64.339 62.300 0.007 0.000 1.025 130 V CB -0.634 31.243 31.823 0.089 0.000 0.656 130 V HN 0.463 nan 8.190 nan 0.000 0.451 131 K N 0.130 120.493 120.400 -0.062 0.000 2.211 131 K HA -0.203 4.087 4.320 -0.050 0.000 0.204 131 K C 1.659 178.199 176.600 -0.099 0.000 1.047 131 K CA 1.664 57.907 56.287 -0.072 0.000 0.935 131 K CB -0.006 32.453 32.500 -0.069 0.000 0.728 131 K HN 0.531 nan 8.250 nan 0.000 0.452 132 E N -1.133 118.990 120.200 -0.128 0.000 2.463 132 E HA 0.083 4.403 4.350 -0.050 0.000 0.193 132 E C 0.483 176.941 176.600 -0.237 0.000 1.041 132 E CA 0.280 56.597 56.400 -0.138 0.000 0.879 132 E CB 0.644 30.285 29.700 -0.099 0.000 0.997 132 E HN 0.515 nan 8.360 nan 0.000 0.478 133 G N 2.278 110.832 108.800 -0.410 0.000 2.212 133 G HA2 -0.392 3.538 3.960 -0.050 0.000 0.267 133 G HA3 -0.392 3.538 3.960 -0.050 0.000 0.267 133 G C 0.469 174.898 174.900 -0.786 0.000 1.002 133 G CA 0.271 44.903 45.100 -0.781 0.000 0.729 133 G HN 0.268 nan 8.290 nan 0.000 0.517 134 R N -0.232 119.984 120.500 -0.474 0.000 4.779 134 R HA 0.340 4.651 4.340 -0.050 0.000 0.217 134 R C 1.357 177.595 176.300 -0.103 0.000 1.934 134 R CA -0.339 55.628 56.100 -0.222 0.000 1.623 134 R CB -0.586 29.661 30.300 -0.089 0.000 1.364 134 R HN 0.506 nan 8.270 nan 0.000 0.799 135 F N 0.338 120.325 119.950 0.062 0.000 2.161 135 F HA -0.248 4.248 4.527 -0.052 0.000 0.300 135 F C 1.626 177.492 175.800 0.110 0.000 1.089 135 F CA 1.144 59.187 58.000 0.072 0.000 1.282 135 F CB -0.187 38.821 39.000 0.013 0.000 1.010 135 F HN 0.355 nan 8.300 nan 0.000 0.485 136 N N -0.186 118.651 118.700 0.229 0.000 2.520 136 N HA -0.134 4.576 4.740 -0.050 0.000 0.185 136 N C 0.457 176.054 175.510 0.145 0.000 1.068 136 N CA 0.684 53.833 53.050 0.165 0.000 0.911 136 N CB -0.097 38.452 38.487 0.104 0.000 0.961 136 N HN 0.243 nan 8.380 nan 0.000 0.446 137 D N -0.399 120.089 120.400 0.147 0.000 2.349 137 D HA -0.003 4.607 4.640 -0.050 0.000 0.214 137 D C 1.115 177.501 176.300 0.145 0.000 1.063 137 D CA -0.159 53.898 54.000 0.095 0.000 0.847 137 D CB -0.033 40.789 40.800 0.037 0.000 0.933 137 D HN 0.147 nan 8.370 nan 0.000 0.513 138 F N 2.301 122.337 119.950 0.145 0.000 2.011 138 F HA -0.142 4.364 4.527 -0.036 0.000 0.296 138 F C 2.333 178.271 175.800 0.230 0.000 1.144 138 F CA 2.223 60.379 58.000 0.260 0.000 1.185 138 F CB -0.693 38.451 39.000 0.240 0.000 0.961 138 F HN 0.038 nan 8.300 nan 0.000 0.485 139 G N -0.419 108.415 108.800 0.057 0.000 2.499 139 G HA2 -0.337 3.593 3.960 -0.050 0.000 0.221 139 G HA3 -0.337 3.593 3.960 -0.050 0.000 0.221 139 G C 1.691 176.506 174.900 -0.142 0.000 1.109 139 G CA 1.067 46.110 45.100 -0.094 0.000 0.749 139 G HN 0.448 nan 8.290 nan 0.000 0.568 140 K N 0.189 120.519 120.400 -0.116 0.000 2.044 140 K HA 0.035 4.325 4.320 -0.050 0.000 0.204 140 K C 2.364 178.785 176.600 -0.298 0.000 1.049 140 K CA 0.939 57.136 56.287 -0.150 0.000 0.945 140 K CB -0.067 32.378 32.500 -0.090 0.000 0.724 140 K HN 0.294 nan 8.250 nan 0.000 0.440 141 E N -0.593 119.331 120.200 -0.460 0.000 2.150 141 E HA -0.077 4.244 4.350 -0.050 0.000 0.193 141 E C -0.104 175.717 176.600 -1.299 0.000 0.985 141 E CA 0.743 56.594 56.400 -0.916 0.000 0.814 141 E CB 0.145 29.155 29.700 -1.150 0.000 0.752 141 E HN 0.131 nan 8.360 nan 0.000 0.466 142 F N -0.354 119.299 119.950 -0.495 0.000 2.639 142 F HA 0.429 4.925 4.527 -0.050 0.000 0.339 142 F C 0.643 176.249 175.800 -0.322 0.000 1.071 142 F CA -1.272 56.474 58.000 -0.424 0.000 0.994 142 F CB 1.016 39.776 39.000 -0.399 0.000 1.341 142 F HN -0.247 nan 8.300 nan 0.000 0.498 143 R N -0.448 120.063 120.500 0.019 0.000 3.236 143 R HA 0.919 5.230 4.340 -0.050 0.000 0.234 143 R C -1.251 175.061 176.300 0.021 0.000 1.541 143 R CA -1.031 55.063 56.100 -0.010 0.000 1.038 143 R CB 1.541 31.837 30.300 -0.006 0.000 1.587 143 R HN 0.636 nan 8.270 nan 0.000 0.515 144 S N -0.028 115.684 115.700 0.020 0.000 2.709 144 S HA 0.284 4.724 4.470 -0.050 0.000 0.305 144 S C -2.716 171.889 174.600 0.008 0.000 0.974 144 S CA -1.052 57.161 58.200 0.021 0.000 0.837 144 S CB 0.934 64.152 63.200 0.029 0.000 1.032 144 S HN 0.743 nan 8.310 nan 0.000 0.461 145 P HA 0.736 nan 4.420 nan 0.000 0.286 145 P C 0.406 177.699 177.300 -0.012 0.000 1.293 145 P CA -0.103 62.983 63.100 -0.024 0.000 0.770 145 P CB 0.527 32.190 31.700 -0.062 0.000 1.206 146 G N -1.243 107.532 108.800 -0.043 0.000 3.008 146 G HA2 0.262 4.192 3.960 -0.050 0.000 0.148 146 G HA3 0.262 4.192 3.960 -0.050 0.000 0.148 146 G C -0.514 174.260 174.900 -0.209 0.000 1.184 146 G CA -0.170 44.944 45.100 0.023 0.000 1.087 146 G HN 0.571 nan 8.290 nan 0.000 0.602 147 H N -1.744 117.360 119.070 0.057 0.000 3.360 147 H HA 0.423 4.945 4.556 -0.057 0.000 0.262 147 H C 0.008 175.370 175.328 0.057 0.000 1.149 147 H CA -0.143 55.935 56.048 0.051 0.000 1.181 147 H CB 1.333 31.131 29.762 0.059 0.000 1.564 147 H HN 0.204 nan 8.280 nan 0.000 0.565 148 V N 2.677 122.689 119.914 0.162 0.000 2.334 148 V HA 0.191 4.281 4.120 -0.050 0.000 0.267 148 V C 0.207 176.348 176.094 0.078 0.000 1.040 148 V CA -0.368 62.002 62.300 0.117 0.000 0.866 148 V CB 0.851 32.746 31.823 0.120 0.000 1.019 148 V HN 0.254 nan 8.190 nan 0.000 0.468 149 T N 7.283 121.886 114.554 0.082 0.000 2.832 149 T HA 0.527 4.848 4.350 -0.050 0.000 0.296 149 T C -0.058 174.700 174.700 0.097 0.000 0.968 149 T CA -0.108 62.050 62.100 0.095 0.000 1.107 149 T CB 0.516 69.471 68.868 0.144 0.000 0.916 149 T HN 0.324 nan 8.240 nan 0.000 0.517 150 L N 3.776 125.053 121.223 0.090 0.000 2.331 150 L HA 0.626 4.936 4.340 -0.050 0.000 0.275 150 L C -0.389 176.533 176.870 0.086 0.000 1.022 150 L CA -1.007 53.868 54.840 0.058 0.000 0.812 150 L CB 1.209 43.275 42.059 0.012 0.000 1.257 150 L HN 0.380 nan 8.230 nan 0.000 0.435 151 L N 2.362 123.604 121.223 0.032 0.000 2.342 151 L HA 0.605 4.916 4.340 -0.050 0.000 0.271 151 L C -0.313 176.536 176.870 -0.037 0.000 1.008 151 L CA -0.633 54.219 54.840 0.020 0.000 0.818 151 L CB 2.141 44.183 42.059 -0.028 0.000 1.296 151 L HN 0.537 nan 8.230 nan 0.000 0.427 152 R N 1.940 122.410 120.500 -0.051 0.000 2.343 152 R HA 0.708 5.018 4.340 -0.050 0.000 0.320 152 R C -0.646 175.628 176.300 -0.044 0.000 0.956 152 R CA -0.416 55.572 56.100 -0.187 0.000 0.836 152 R CB 1.540 31.462 30.300 -0.630 0.000 1.151 152 R HN 0.777 nan 8.270 nan 0.000 0.450 153 A N 3.445 126.220 122.820 -0.076 0.000 2.388 153 A HA 0.528 4.819 4.320 -0.050 0.000 0.257 153 A C 0.119 177.686 177.584 -0.029 0.000 1.095 153 A CA -0.165 51.836 52.037 -0.061 0.000 0.791 153 A CB 0.632 19.543 19.000 -0.148 0.000 1.029 153 A HN 0.936 nan 8.150 nan 0.000 0.489 154 A N 2.201 125.034 122.820 0.021 0.000 2.483 154 A HA 0.390 4.680 4.320 -0.050 0.000 0.238 154 A C 0.456 178.020 177.584 -0.034 0.000 1.070 154 A CA -0.293 51.776 52.037 0.053 0.000 0.770 154 A CB -0.001 19.011 19.000 0.021 0.000 1.008 154 A HN 0.806 nan 8.150 nan 0.000 0.497 155 E N 0.490 120.692 120.200 0.003 0.000 2.465 155 E HA 0.280 4.601 4.350 -0.050 0.000 0.260 155 E C 1.174 177.756 176.600 -0.030 0.000 0.980 155 E CA 1.384 57.773 56.400 -0.019 0.000 0.927 155 E CB 0.393 30.102 29.700 0.014 0.000 0.934 155 E HN 1.427 nan 8.360 nan 0.000 0.459 156 G N 2.720 111.498 108.800 -0.037 0.000 2.175 156 G HA2 -0.342 3.589 3.960 -0.050 0.000 0.244 156 G HA3 -0.342 3.589 3.960 -0.050 0.000 0.244 156 G C 0.728 175.579 174.900 -0.082 0.000 0.982 156 G CA 0.074 45.163 45.100 -0.018 0.000 0.641 156 G HN 0.542 nan 8.290 nan 0.000 0.527 157 L N -2.360 118.768 121.223 -0.159 0.000 6.223 157 L HA -0.392 3.918 4.340 -0.050 0.000 0.053 157 L C 2.615 179.347 176.870 -0.230 0.000 2.244 157 L CA 2.626 57.316 54.840 -0.249 0.000 1.647 157 L CB -1.740 40.081 42.059 -0.395 0.000 2.769 157 L HN 1.054 nan 8.230 nan 0.000 1.016 158 V N -2.520 117.185 119.914 -0.348 0.000 3.186 158 V HA -0.160 3.930 4.120 -0.050 0.000 0.270 158 V C 2.081 178.100 176.094 -0.126 0.000 1.149 158 V CA 2.148 64.302 62.300 -0.243 0.000 1.160 158 V CB -0.800 30.848 31.823 -0.292 0.000 0.758 158 V HN 0.599 nan 8.190 nan 0.000 0.516 159 K N 1.010 121.356 120.400 -0.091 0.000 2.167 159 K HA 0.020 4.310 4.320 -0.050 0.000 0.203 159 K C 1.485 178.068 176.600 -0.028 0.000 1.052 159 K CA 1.791 58.066 56.287 -0.020 0.000 0.956 159 K CB -0.141 32.372 32.500 0.022 0.000 0.735 159 K HN 0.648 nan 8.250 nan 0.000 0.451 160 N N -0.358 118.315 118.700 -0.044 0.000 2.197 160 N HA 0.053 4.763 4.740 -0.050 0.000 0.201 160 N C -0.424 175.056 175.510 -0.049 0.000 1.148 160 N CA -0.140 52.888 53.050 -0.038 0.000 0.883 160 N CB 0.822 39.292 38.487 -0.028 0.000 1.012 160 N HN -0.088 nan 8.380 nan 0.000 0.507 161 R N 0.768 121.228 120.500 -0.066 0.000 2.563 161 R HA 0.154 4.464 4.340 -0.050 0.000 0.262 161 R C -1.773 174.473 176.300 -0.090 0.000 1.128 161 R CA -0.433 55.624 56.100 -0.070 0.000 0.969 161 R CB 0.851 31.112 30.300 -0.065 0.000 1.251 161 R HN -0.092 nan 8.270 nan 0.000 0.442 162 Q N 1.712 121.459 119.800 -0.088 0.000 2.824 162 Q HA 0.354 4.664 4.340 -0.050 0.000 0.371 162 Q C -0.006 175.906 176.000 -0.146 0.000 1.071 162 Q CA -0.247 55.487 55.803 -0.115 0.000 1.064 162 Q CB 1.848 30.526 28.738 -0.100 0.000 1.332 162 Q HN 0.694 nan 8.270 nan 0.000 0.445 163 G N -1.552 107.166 108.800 -0.137 0.000 2.521 163 G HA2 0.236 4.167 3.960 -0.050 0.000 0.323 163 G HA3 0.236 4.167 3.960 -0.050 0.000 0.323 163 G C -0.131 174.655 174.900 -0.190 0.000 1.211 163 G CA -0.541 44.468 45.100 -0.153 0.000 0.979 163 G HN 0.477 nan 8.290 nan 0.000 0.490 164 H N -0.838 118.150 119.070 -0.137 0.000 2.387 164 H HA -0.068 4.458 4.556 -0.049 0.000 0.299 164 H C 2.789 178.046 175.328 -0.118 0.000 1.090 164 H CA 2.222 58.189 56.048 -0.136 0.000 1.332 164 H CB 0.115 29.787 29.762 -0.150 0.000 1.386 164 H HN 0.445 nan 8.280 nan 0.000 0.516 165 T N 0.427 114.979 114.554 -0.003 0.000 2.652 165 T HA -0.169 4.152 4.350 -0.050 0.000 0.267 165 T C 1.763 176.421 174.700 -0.069 0.000 1.039 165 T CA 1.768 63.844 62.100 -0.040 0.000 1.153 165 T CB -0.150 68.690 68.868 -0.047 0.000 0.863 165 T HN 0.385 nan 8.240 nan 0.000 0.428 166 E N 0.821 120.964 120.200 -0.095 0.000 2.047 166 E HA 0.043 4.363 4.350 -0.050 0.000 0.191 166 E C 2.245 178.751 176.600 -0.157 0.000 0.987 166 E CA 0.930 57.244 56.400 -0.142 0.000 0.799 166 E CB -0.355 29.250 29.700 -0.157 0.000 0.752 166 E HN 0.465 nan 8.360 nan 0.000 0.449 167 M N 0.378 119.893 119.600 -0.140 0.000 2.080 167 M HA -0.188 4.263 4.480 -0.050 0.000 0.260 167 M C 2.451 178.705 176.300 -0.077 0.000 1.068 167 M CA 2.169 57.393 55.300 -0.127 0.000 1.109 167 M CB -0.852 31.666 32.600 -0.136 0.000 1.342 167 M HN 0.279 nan 8.290 nan 0.000 0.405 168 T N -1.761 112.763 114.554 -0.050 0.000 2.777 168 T HA -0.062 4.258 4.350 -0.050 0.000 0.266 168 T C 1.750 176.440 174.700 -0.016 0.000 1.040 168 T CA 1.304 63.390 62.100 -0.024 0.000 1.141 168 T CB -0.964 67.895 68.868 -0.014 0.000 0.868 168 T HN 0.181 nan 8.240 nan 0.000 0.444 169 V N 2.420 122.316 119.914 -0.031 0.000 2.343 169 V HA -0.100 3.990 4.120 -0.050 0.000 0.247 169 V C 3.292 179.401 176.094 0.025 0.000 1.051 169 V CA 1.654 63.950 62.300 -0.006 0.000 1.036 169 V CB -1.522 30.272 31.823 -0.049 0.000 0.654 169 V HN 0.710 nan 8.190 nan 0.000 0.451 170 A N -0.194 122.603 122.820 -0.037 0.000 1.892 170 A HA -0.224 4.066 4.320 -0.050 0.000 0.218 170 A C 2.222 179.889 177.584 0.139 0.000 1.188 170 A CA 2.094 54.134 52.037 0.006 0.000 0.631 170 A CB -0.636 18.235 19.000 -0.214 0.000 0.822 170 A HN 0.505 nan 8.150 nan 0.000 0.447 171 L N -1.005 120.261 121.223 0.072 0.000 2.083 171 L HA -0.222 4.088 4.340 -0.050 0.000 0.209 171 L C 3.071 179.987 176.870 0.076 0.000 1.083 171 L CA 1.064 55.944 54.840 0.068 0.000 0.752 171 L CB -0.543 41.526 42.059 0.017 0.000 0.899 171 L HN 0.480 nan 8.230 nan 0.000 0.433 172 A N -0.360 122.503 122.820 0.071 0.000 1.969 172 A HA -0.239 4.051 4.320 -0.050 0.000 0.218 172 A C 2.253 179.893 177.584 0.092 0.000 1.169 172 A CA 1.682 53.761 52.037 0.071 0.000 0.635 172 A CB -0.395 18.637 19.000 0.052 0.000 0.810 172 A HN 0.484 nan 8.150 nan 0.000 0.445 173 E N -0.632 119.649 120.200 0.134 0.000 2.106 173 E HA -0.145 4.175 4.350 -0.050 0.000 0.192 173 E C 1.560 178.241 176.600 0.135 0.000 0.984 173 E CA 0.832 57.323 56.400 0.151 0.000 0.806 173 E CB -0.106 29.742 29.700 0.247 0.000 0.750 173 E HN 0.372 nan 8.360 nan 0.000 0.458 174 L N 0.525 121.843 121.223 0.160 0.000 2.201 174 L HA -0.019 4.291 4.340 -0.050 0.000 0.212 174 L C 2.132 179.063 176.870 0.101 0.000 1.105 174 L CA 1.605 56.531 54.840 0.143 0.000 0.775 174 L CB -0.638 41.531 42.059 0.184 0.000 0.913 174 L HN 0.186 nan 8.230 nan 0.000 0.440 175 A N -1.555 121.316 122.820 0.085 0.000 2.251 175 A HA 0.056 4.346 4.320 -0.050 0.000 0.209 175 A C 0.684 178.312 177.584 0.072 0.000 1.187 175 A CA 0.039 52.120 52.037 0.073 0.000 0.823 175 A CB -0.344 18.700 19.000 0.073 0.000 0.846 175 A HN 0.515 nan 8.150 nan 0.000 0.486 176 N N -0.747 117.994 118.700 0.067 0.000 2.756 176 N HA -0.125 4.585 4.740 -0.050 0.000 0.248 176 N C -0.609 174.930 175.510 0.049 0.000 1.062 176 N CA 1.025 54.106 53.050 0.052 0.000 0.696 176 N CB -1.377 37.139 38.487 0.048 0.000 0.946 176 N HN 0.523 nan 8.380 nan 0.000 0.548 177 L N -0.852 120.397 121.223 0.044 0.000 2.235 177 L HA 0.573 4.883 4.340 -0.050 0.000 0.260 177 L C 0.769 177.632 176.870 -0.011 0.000 1.025 177 L CA -1.212 53.640 54.840 0.019 0.000 0.836 177 L CB 1.069 43.149 42.059 0.035 0.000 1.395 177 L HN -0.228 nan 8.230 nan 0.000 0.443 178 V N 2.209 122.090 119.914 -0.055 0.000 2.540 178 V HA 0.052 4.142 4.120 -0.050 0.000 0.297 178 V C -1.849 174.231 176.094 -0.023 0.000 1.024 178 V CA -0.785 61.484 62.300 -0.051 0.000 1.105 178 V CB 0.190 31.963 31.823 -0.084 0.000 0.938 178 V HN 0.563 nan 8.190 nan 0.000 0.482 179 P HA 0.300 nan 4.420 nan 0.000 0.235 179 P C -0.573 176.758 177.300 0.051 0.000 1.765 179 P CA 0.394 63.529 63.100 0.058 0.000 1.034 179 P CB -0.220 31.547 31.700 0.112 0.000 1.984 180 I N 1.461 122.036 120.570 0.009 0.000 2.571 180 I HA 0.310 4.450 4.170 -0.050 0.000 0.289 180 I C 0.120 176.224 176.117 -0.022 0.000 1.115 180 I CA -0.479 60.816 61.300 -0.008 0.000 1.045 180 I CB 2.759 40.744 38.000 -0.025 0.000 1.238 180 I HN 0.030 nan 8.210 nan 0.000 0.424 181 T N 0.478 115.020 114.554 -0.020 0.000 2.906 181 T HA 0.598 4.918 4.350 -0.050 0.000 0.295 181 T C -0.515 174.167 174.700 -0.030 0.000 1.061 181 T CA -0.704 61.380 62.100 -0.026 0.000 1.000 181 T CB 2.106 70.962 68.868 -0.021 0.000 1.103 181 T HN 0.372 nan 8.240 nan 0.000 0.486 182 T N 3.075 117.607 114.554 -0.037 0.000 2.770 182 T HA 0.633 4.954 4.350 -0.050 0.000 0.283 182 T C -0.038 174.635 174.700 -0.045 0.000 0.988 182 T CA -0.693 61.388 62.100 -0.032 0.000 0.957 182 T CB 0.127 68.982 68.868 -0.022 0.000 0.930 182 T HN 0.786 nan 8.240 nan 0.000 0.443 183 I N -0.271 120.270 120.570 -0.048 0.000 2.846 183 I HA 0.933 5.073 4.170 -0.050 0.000 0.307 183 I C -0.925 175.143 176.117 -0.082 0.000 1.053 183 I CA -0.967 60.288 61.300 -0.075 0.000 1.050 183 I CB 2.156 40.100 38.000 -0.093 0.000 1.239 183 I HN 0.675 nan 8.210 nan 0.000 0.439 184 C N 3.684 122.918 119.300 -0.111 0.000 2.891 184 C HA 0.493 4.923 4.460 -0.050 0.000 0.342 184 C C -0.697 174.201 174.990 -0.153 0.000 1.126 184 C CA -0.189 58.766 59.018 -0.104 0.000 1.322 184 C CB 1.721 29.421 27.740 -0.066 0.000 1.763 184 C HN 0.974 nan 8.230 nan 0.000 0.491 185 E N 3.944 124.049 120.200 -0.159 0.000 2.354 185 E HA 0.412 4.733 4.350 -0.050 0.000 0.269 185 E C -0.398 176.122 176.600 -0.133 0.000 1.036 185 E CA 0.218 56.508 56.400 -0.183 0.000 0.876 185 E CB 0.646 30.240 29.700 -0.178 0.000 1.009 185 E HN 0.632 nan 8.360 nan 0.000 0.416 186 M N 3.345 122.867 119.600 -0.129 0.000 2.084 186 M HA 0.245 4.695 4.480 -0.050 0.000 0.351 186 M C -0.665 175.591 176.300 -0.073 0.000 1.240 186 M CA -0.225 55.006 55.300 -0.115 0.000 1.083 186 M CB 0.530 33.052 32.600 -0.129 0.000 1.593 186 M HN 0.279 nan 8.290 nan 0.000 0.463 187 M N 1.710 121.272 119.600 -0.064 0.000 2.409 187 M HA 0.535 4.985 4.480 -0.050 0.000 0.329 187 M C 0.528 176.813 176.300 -0.025 0.000 1.180 187 M CA -0.364 54.914 55.300 -0.037 0.000 1.053 187 M CB 1.255 33.837 32.600 -0.030 0.000 1.586 187 M HN 0.731 nan 8.290 nan 0.000 0.461 188 G N 0.222 109.017 108.800 -0.009 0.000 2.552 188 G HA2 0.347 4.277 3.960 -0.050 0.000 0.318 188 G HA3 0.347 4.277 3.960 -0.050 0.000 0.318 188 G C -0.001 174.902 174.900 0.005 0.000 1.240 188 G CA -0.418 44.683 45.100 0.001 0.000 1.002 188 G HN 0.714 nan 8.290 nan 0.000 0.493 189 D N -0.452 119.955 120.400 0.010 0.000 2.349 189 D HA -0.033 4.577 4.640 -0.050 0.000 0.215 189 D C 0.786 177.092 176.300 0.011 0.000 1.016 189 D CA 0.488 54.495 54.000 0.011 0.000 0.870 189 D CB 0.428 41.237 40.800 0.015 0.000 0.917 189 D HN 0.506 nan 8.370 nan 0.000 0.524 190 D N -0.710 119.697 120.400 0.011 0.000 2.395 190 D HA 0.132 4.742 4.640 -0.050 0.000 0.226 190 D C 1.466 177.772 176.300 0.011 0.000 1.146 190 D CA -0.007 53.999 54.000 0.012 0.000 0.830 190 D CB -0.027 40.781 40.800 0.013 0.000 0.958 190 D HN 0.118 nan 8.370 nan 0.000 0.501 191 G N 0.090 108.895 108.800 0.009 0.000 2.184 191 G HA2 -0.339 3.591 3.960 -0.050 0.000 0.264 191 G HA3 -0.339 3.591 3.960 -0.050 0.000 0.264 191 G C 0.192 175.096 174.900 0.008 0.000 0.975 191 G CA 0.446 45.551 45.100 0.008 0.000 0.642 191 G HN 0.545 nan 8.290 nan 0.000 0.536 192 N N -0.037 118.668 118.700 0.008 0.000 2.813 192 N HA 0.744 5.454 4.740 -0.050 0.000 0.320 192 N C 0.319 175.832 175.510 0.005 0.000 1.315 192 N CA -0.185 52.870 53.050 0.008 0.000 0.871 192 N CB 0.630 39.126 38.487 0.014 0.000 1.241 192 N HN 0.596 nan 8.380 nan 0.000 0.602 193 A N 0.282 123.106 122.820 0.006 0.000 2.371 193 A HA 0.252 4.543 4.320 -0.050 0.000 0.257 193 A C 0.062 177.659 177.584 0.021 0.000 1.089 193 A CA -0.281 51.758 52.037 0.004 0.000 0.794 193 A CB -0.144 18.858 19.000 0.003 0.000 1.029 193 A HN 0.682 nan 8.150 nan 0.000 0.488 194 M N 2.878 122.486 119.600 0.015 0.000 2.252 194 M HA 0.114 4.564 4.480 -0.050 0.000 0.348 194 M C 0.958 177.292 176.300 0.057 0.000 1.334 194 M CA 0.079 55.394 55.300 0.025 0.000 1.071 194 M CB 0.198 32.800 32.600 0.004 0.000 1.763 194 M HN 0.949 nan 8.290 nan 0.000 0.452 195 S N 4.201 119.930 115.700 0.048 0.000 2.576 195 S HA 0.048 4.488 4.470 -0.050 0.000 0.272 195 S C 0.906 175.530 174.600 0.040 0.000 1.352 195 S CA -0.314 57.916 58.200 0.050 0.000 1.021 195 S CB 0.978 64.192 63.200 0.023 0.000 0.887 195 S HN 0.937 nan 8.310 nan 0.000 0.542 196 K N 1.343 121.738 120.400 -0.008 0.000 2.020 196 K HA -0.199 4.091 4.320 -0.050 0.000 0.212 196 K C 1.729 178.248 176.600 -0.134 0.000 1.050 196 K CA 1.898 58.098 56.287 -0.145 0.000 0.929 196 K CB -0.367 31.907 32.500 -0.376 0.000 0.714 196 K HN 0.682 nan 8.250 nan 0.000 0.443 197 N N 0.842 119.474 118.700 -0.113 0.000 2.166 197 N HA -0.180 4.530 4.740 -0.050 0.000 0.186 197 N C 1.707 177.176 175.510 -0.068 0.000 1.019 197 N CA 1.164 54.147 53.050 -0.112 0.000 0.856 197 N CB -0.222 38.219 38.487 -0.076 0.000 0.993 197 N HN 0.285 nan 8.380 nan 0.000 0.426 198 E N 0.609 120.798 120.200 -0.018 0.000 2.106 198 E HA -0.087 4.233 4.350 -0.050 0.000 0.192 198 E C 1.901 178.542 176.600 0.069 0.000 0.984 198 E CA 1.438 57.854 56.400 0.026 0.000 0.806 198 E CB -0.381 29.340 29.700 0.035 0.000 0.750 198 E HN 0.500 nan 8.360 nan 0.000 0.458 199 T N -1.844 112.754 114.554 0.074 0.000 2.904 199 T HA -0.067 4.253 4.350 -0.050 0.000 0.267 199 T C 1.914 176.711 174.700 0.162 0.000 1.059 199 T CA 1.229 63.422 62.100 0.154 0.000 1.137 199 T CB -0.199 68.798 68.868 0.216 0.000 0.879 199 T HN -0.024 nan 8.240 nan 0.000 0.467 200 K N 1.617 121.969 120.400 -0.080 0.000 2.032 200 K HA -0.012 4.278 4.320 -0.050 0.000 0.209 200 K C 2.558 179.099 176.600 -0.098 0.000 1.048 200 K CA 1.441 57.510 56.287 -0.364 0.000 0.927 200 K CB -0.473 31.689 32.500 -0.564 0.000 0.712 200 K HN 0.423 nan 8.250 nan 0.000 0.441 201 R N -1.163 119.320 120.500 -0.028 0.000 2.083 201 R HA -0.199 4.111 4.340 -0.050 0.000 0.237 201 R C 2.248 178.603 176.300 0.091 0.000 1.137 201 R CA 1.854 57.964 56.100 0.016 0.000 0.951 201 R CB -0.631 29.685 30.300 0.027 0.000 0.851 201 R HN 0.379 nan 8.270 nan 0.000 0.434 202 Y N 0.537 120.879 120.300 0.070 0.000 2.193 202 Y HA -0.268 4.252 4.550 -0.050 0.000 0.285 202 Y C 2.051 178.069 175.900 0.196 0.000 1.166 202 Y CA 1.755 59.952 58.100 0.160 0.000 1.181 202 Y CB -0.279 38.227 38.460 0.076 0.000 0.976 202 Y HN 0.247 nan 8.280 nan 0.000 0.520 203 A N 0.003 122.990 122.820 0.278 0.000 1.873 203 A HA -0.187 4.104 4.320 -0.050 0.000 0.215 203 A C 2.039 179.689 177.584 0.110 0.000 1.186 203 A CA 1.896 54.070 52.037 0.228 0.000 0.616 203 A CB -0.696 18.466 19.000 0.270 0.000 0.823 203 A HN 0.578 nan 8.150 nan 0.000 0.442 204 E N -0.561 119.668 120.200 0.049 0.000 2.072 204 E HA -0.143 4.177 4.350 -0.050 0.000 0.191 204 E C 1.996 178.578 176.600 -0.031 0.000 0.985 204 E CA 1.249 57.652 56.400 0.005 0.000 0.801 204 E CB -0.081 29.607 29.700 -0.021 0.000 0.750 204 E HN 0.602 nan 8.360 nan 0.000 0.452 205 K N -0.044 120.320 120.400 -0.060 0.000 2.442 205 K HA -0.111 4.179 4.320 -0.050 0.000 0.198 205 K C 0.820 177.222 176.600 -0.331 0.000 1.042 205 K CA 0.916 57.100 56.287 -0.171 0.000 0.958 205 K CB 0.192 32.584 32.500 -0.181 0.000 0.766 205 K HN 0.260 nan 8.250 nan 0.000 0.474 206 H N -0.384 118.563 119.070 -0.206 0.000 2.923 206 H HA 0.151 4.677 4.556 -0.049 0.000 0.268 206 H C -0.295 174.988 175.328 -0.075 0.000 1.148 206 H CA -0.124 55.808 56.048 -0.193 0.000 1.146 206 H CB 0.715 30.274 29.762 -0.338 0.000 1.607 206 H HN 0.227 nan 8.280 nan 0.000 0.566 207 N N 1.036 119.756 118.700 0.034 0.000 2.747 207 N HA -0.169 4.541 4.740 -0.050 0.000 0.249 207 N C -0.419 175.133 175.510 0.070 0.000 1.107 207 N CA 0.500 53.572 53.050 0.036 0.000 0.707 207 N CB -1.439 37.057 38.487 0.015 0.000 1.054 207 N HN 0.372 nan 8.380 nan 0.000 0.555 208 L N 0.220 121.506 121.223 0.105 0.000 2.344 208 L HA 0.534 4.844 4.340 -0.050 0.000 0.272 208 L C 0.784 177.728 176.870 0.123 0.000 1.035 208 L CA -1.013 53.899 54.840 0.120 0.000 0.807 208 L CB 0.903 43.060 42.059 0.164 0.000 1.237 208 L HN -0.148 nan 8.230 nan 0.000 0.442 209 I N 1.345 121.979 120.570 0.106 0.000 2.474 209 I HA 0.153 4.293 4.170 -0.050 0.000 0.287 209 I C -0.486 175.725 176.117 0.157 0.000 1.048 209 I CA 0.221 61.588 61.300 0.110 0.000 1.383 209 I CB 0.619 38.656 38.000 0.062 0.000 1.412 209 I HN 0.275 nan 8.210 nan 0.000 0.531 210 Y N 6.623 126.949 120.300 0.043 0.000 2.393 210 Y HA 0.772 5.293 4.550 -0.049 0.000 0.341 210 Y C -1.244 174.682 175.900 0.043 0.000 0.988 210 Y CA -0.696 57.434 58.100 0.051 0.000 1.078 210 Y CB 1.106 39.596 38.460 0.049 0.000 1.203 210 Y HN 0.421 nan 8.280 nan 0.000 0.453 211 L N 4.134 125.156 121.223 -0.334 0.000 2.341 211 L HA 0.687 4.997 4.340 -0.050 0.000 0.254 211 L C -0.707 176.020 176.870 -0.239 0.000 1.040 211 L CA -1.060 53.687 54.840 -0.155 0.000 0.837 211 L CB 2.502 44.508 42.059 -0.089 0.000 1.425 211 L HN 0.717 nan 8.230 nan 0.000 0.414 212 S N -1.164 114.525 115.700 -0.018 0.000 2.638 212 S HA 0.540 4.981 4.470 -0.050 0.000 0.302 212 S C 0.676 175.285 174.600 0.016 0.000 1.096 212 S CA -0.061 58.181 58.200 0.071 0.000 0.953 212 S CB 1.637 64.947 63.200 0.183 0.000 1.107 212 S HN 0.786 nan 8.310 nan 0.000 0.503 213 G N 1.354 110.147 108.800 -0.011 0.000 2.514 213 G HA2 -0.248 3.682 3.960 -0.050 0.000 0.217 213 G HA3 -0.248 3.682 3.960 -0.050 0.000 0.217 213 G C 1.137 176.027 174.900 -0.016 0.000 1.198 213 G CA 1.206 46.264 45.100 -0.069 0.000 0.780 213 G HN 0.957 nan 8.290 nan 0.000 0.565 214 E N 0.650 120.860 120.200 0.017 0.000 2.130 214 E HA -0.213 4.107 4.350 -0.050 0.000 0.196 214 E C 2.154 178.788 176.600 0.056 0.000 0.998 214 E CA 1.340 57.761 56.400 0.036 0.000 0.806 214 E CB -0.397 29.331 29.700 0.047 0.000 0.738 214 E HN 0.627 nan 8.360 nan 0.000 0.459 215 E N 0.914 121.149 120.200 0.059 0.000 2.038 215 E HA -0.170 4.150 4.350 -0.050 0.000 0.195 215 E C 2.250 178.906 176.600 0.093 0.000 1.000 215 E CA 1.330 57.774 56.400 0.074 0.000 0.803 215 E CB -0.157 29.577 29.700 0.057 0.000 0.750 215 E HN 0.334 nan 8.360 nan 0.000 0.448 216 I N 0.876 121.480 120.570 0.057 0.000 2.202 216 I HA -0.265 3.876 4.170 -0.050 0.000 0.242 216 I C 2.399 178.602 176.117 0.142 0.000 1.091 216 I CA 0.977 62.323 61.300 0.077 0.000 1.368 216 I CB -0.284 37.722 38.000 0.011 0.000 1.058 216 I HN 0.106 nan 8.210 nan 0.000 0.410 217 I N 0.987 121.605 120.570 0.079 0.000 2.208 217 I HA -0.342 3.798 4.170 -0.050 0.000 0.245 217 I C 2.063 178.267 176.117 0.145 0.000 1.097 217 I CA 1.911 63.262 61.300 0.085 0.000 1.363 217 I CB -0.656 37.360 38.000 0.025 0.000 1.051 217 I HN 0.334 nan 8.210 nan 0.000 0.413 218 N N -0.355 118.423 118.700 0.131 0.000 2.188 218 N HA -0.221 4.490 4.740 -0.050 0.000 0.184 218 N C 1.941 177.540 175.510 0.149 0.000 1.018 218 N CA 0.824 53.945 53.050 0.119 0.000 0.858 218 N CB -0.143 38.403 38.487 0.099 0.000 0.989 218 N HN 0.289 nan 8.380 nan 0.000 0.426 219 Y N 0.339 120.684 120.300 0.075 0.000 2.352 219 Y HA -0.088 4.432 4.550 -0.050 0.000 0.292 219 Y C 0.769 176.714 175.900 0.076 0.000 1.136 219 Y CA 0.883 59.022 58.100 0.065 0.000 1.227 219 Y CB -0.061 38.439 38.460 0.067 0.000 0.991 219 Y HN 0.056 nan 8.280 nan 0.000 0.545 220 Y N 0.000 120.389 120.300 0.148 0.000 2.660 220 Y HA 0.000 4.520 4.550 -0.050 0.000 0.201 220 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 220 Y CB 0.000 38.510 38.460 0.083 0.000 1.050 220 Y HN 0.000 nan 8.280 nan 0.000 0.758