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 2v42_1_B DATA FIRST_RESID 26 DATA SEQUENCE ASGALLQQMN LASQSLNYEL SFISINKQGV ESLRYRHARL DNRPLAQLLQ DATA SEQUENCE MDGPRREVVQ RGNEISYFEX XXXPFTLNGD YIVDSLPSLI YTDFKRLSPY DATA SEQUENCE YDFISVGRTR IADRLCEVIR VVARDGTRYS YIVWMDTESK LPMRVDLLDR DATA SEQUENCE DGETLEQFRV IAFNVNQDIS SSMQTLAKAN LPPLXXXXXX XXAKFSWTPT DATA SEQUENCE WLPQGFSEVS SSRRPLPTMD NMPIESRLYS DGLFSFSVNV NRATPSSTDQ DATA SEQUENCE MLRTGRRTVS TSVRDNAEIT IVGELPPQTA KRIAENIKFG 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.545 177.584 -0.065 0.000 1.274 26 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 26 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 27 S N 0.440 116.110 115.700 -0.051 0.000 2.368 27 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 27 S C 2.208 176.663 174.600 -0.242 0.000 1.030 27 S CA 2.090 60.220 58.200 -0.117 0.000 0.999 27 S CB -0.134 63.048 63.200 -0.030 0.000 0.844 27 S HN 1.303 nan 8.310 nan 0.000 0.459 28 G N 1.580 110.322 108.800 -0.097 0.000 2.476 28 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 28 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 28 G C 1.555 176.288 174.900 -0.279 0.000 1.164 28 G CA 1.099 46.077 45.100 -0.203 0.000 0.768 28 G HN 0.598 nan 8.290 nan 0.000 0.560 29 A N 0.577 123.300 122.820 -0.161 0.000 1.873 29 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 29 A C 2.391 179.846 177.584 -0.215 0.000 1.186 29 A CA 1.276 53.222 52.037 -0.152 0.000 0.616 29 A CB -0.365 18.581 19.000 -0.091 0.000 0.823 29 A HN 0.266 nan 8.150 nan 0.000 0.442 30 L N -0.390 120.694 121.223 -0.231 0.000 2.043 30 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 30 L C 2.575 179.216 176.870 -0.382 0.000 1.075 30 L CA 1.640 56.326 54.840 -0.257 0.000 0.752 30 L CB -1.609 40.316 42.059 -0.225 0.000 0.891 30 L HN 0.393 nan 8.230 nan 0.000 0.432 31 L N -0.913 119.958 121.223 -0.588 0.000 2.093 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 31 L C 2.723 179.139 176.870 -0.757 0.000 1.085 31 L CA 0.982 55.253 54.840 -0.947 0.000 0.755 31 L CB -0.359 40.670 42.059 -1.716 0.000 0.904 31 L HN 0.328 nan 8.230 nan 0.000 0.435 32 Q N -0.547 118.965 119.800 -0.480 0.000 2.124 32 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 32 Q C 2.272 178.173 176.000 -0.164 0.000 0.977 32 Q CA 1.566 57.253 55.803 -0.192 0.000 0.850 32 Q CB -0.088 28.579 28.738 -0.118 0.000 0.901 32 Q HN 0.522 nan 8.270 nan 0.000 0.429 33 Q N 0.068 119.751 119.800 -0.196 0.000 2.084 33 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 33 Q C 2.045 177.939 176.000 -0.176 0.000 0.978 33 Q CA 1.380 57.090 55.803 -0.155 0.000 0.844 33 Q CB -0.123 28.530 28.738 -0.141 0.000 0.898 33 Q HN 0.423 nan 8.270 nan 0.000 0.426 34 M N 0.736 120.190 119.600 -0.243 0.000 2.073 34 M HA -0.271 4.209 4.480 -0.000 0.000 0.258 34 M C 1.827 177.983 176.300 -0.241 0.000 1.070 34 M CA 2.046 57.188 55.300 -0.262 0.000 1.103 34 M CB -0.224 32.179 32.600 -0.328 0.000 1.321 34 M HN 0.159 nan 8.290 nan 0.000 0.405 35 N N 0.504 119.093 118.700 -0.185 0.000 2.061 35 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 35 N C 1.538 176.975 175.510 -0.121 0.000 1.030 35 N CA 1.842 54.810 53.050 -0.136 0.000 0.856 35 N CB -0.479 38.015 38.487 0.011 0.000 1.023 35 N HN 0.386 nan 8.380 nan 0.000 0.424 36 L N 0.182 121.353 121.223 -0.087 0.000 2.093 36 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 36 L C 2.229 179.071 176.870 -0.047 0.000 1.085 36 L CA 1.642 56.455 54.840 -0.046 0.000 0.755 36 L CB -0.837 41.200 42.059 -0.038 0.000 0.904 36 L HN 0.303 nan 8.230 nan 0.000 0.435 37 A N -1.844 120.915 122.820 -0.101 0.000 1.930 37 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 37 A C 2.384 179.888 177.584 -0.133 0.000 1.175 37 A CA 1.797 53.770 52.037 -0.107 0.000 0.627 37 A CB -0.700 18.201 19.000 -0.164 0.000 0.815 37 A HN 0.454 nan 8.150 nan 0.000 0.443 38 S N -0.469 115.099 115.700 -0.220 0.000 2.419 38 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 38 S C 1.892 176.431 174.600 -0.101 0.000 1.016 38 S CA 1.458 59.503 58.200 -0.259 0.000 0.974 38 S CB -0.166 62.743 63.200 -0.485 0.000 0.786 38 S HN 0.718 nan 8.310 nan 0.000 0.492 39 Q N 0.012 119.825 119.800 0.021 0.000 2.396 39 Q HA 0.124 4.464 4.340 -0.000 0.000 0.209 39 Q C 1.787 177.974 176.000 0.313 0.000 0.906 39 Q CA 0.809 56.723 55.803 0.185 0.000 0.927 39 Q CB 0.354 29.215 28.738 0.206 0.000 1.069 39 Q HN 0.630 nan 8.270 nan 0.000 0.523 40 S N -1.510 114.343 115.700 0.256 0.000 2.649 40 S HA 0.265 4.735 4.470 -0.000 0.000 0.246 40 S C 0.407 175.167 174.600 0.267 0.000 1.057 40 S CA -0.467 57.880 58.200 0.246 0.000 1.051 40 S CB 0.390 63.669 63.200 0.132 0.000 1.018 40 S HN 0.027 nan 8.310 nan 0.000 0.569 41 L N 2.210 123.642 121.223 0.349 0.000 2.387 41 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 41 L C -0.569 176.603 176.870 0.503 0.000 1.059 41 L CA -1.034 54.025 54.840 0.364 0.000 0.801 41 L CB 0.542 42.786 42.059 0.308 0.000 1.223 41 L HN 0.104 nan 8.230 nan 0.000 0.456 42 N N 1.312 120.198 118.700 0.311 0.000 2.434 42 N HA 0.467 5.207 4.740 -0.000 0.000 0.272 42 N C -1.163 174.525 175.510 0.297 0.000 1.040 42 N CA -0.189 52.969 53.050 0.181 0.000 0.956 42 N CB 0.980 39.511 38.487 0.073 0.000 1.108 42 N HN 0.441 nan 8.380 nan 0.000 0.481 43 Y N -1.697 118.689 120.300 0.144 0.000 2.656 43 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 43 Y C -1.011 174.973 175.900 0.141 0.000 1.179 43 Y CA -1.283 56.915 58.100 0.164 0.000 1.050 43 Y CB 1.391 39.979 38.460 0.214 0.000 1.308 43 Y HN 0.368 nan 8.280 nan 0.000 0.456 44 E N 2.488 122.885 120.200 0.327 0.000 2.241 44 E HA 0.560 4.910 4.350 -0.000 0.000 0.263 44 E C -2.096 174.754 176.600 0.417 0.000 0.882 44 E CA -0.752 55.794 56.400 0.243 0.000 0.769 44 E CB 1.451 31.229 29.700 0.131 0.000 1.185 44 E HN 0.799 nan 8.360 nan 0.000 0.415 45 L N 3.202 124.705 121.223 0.467 0.000 2.287 45 L HA 0.428 4.768 4.340 -0.000 0.000 0.287 45 L C -0.277 176.852 176.870 0.432 0.000 1.022 45 L CA -0.835 54.292 54.840 0.478 0.000 0.814 45 L CB 1.907 44.272 42.059 0.511 0.000 1.217 45 L HN 0.455 nan 8.230 nan 0.000 0.420 46 S N 4.079 119.966 115.700 0.312 0.000 2.423 46 S HA 0.623 5.093 4.470 -0.000 0.000 0.317 46 S C -0.603 174.084 174.600 0.145 0.000 1.065 46 S CA -0.512 57.794 58.200 0.177 0.000 1.111 46 S CB 0.123 63.385 63.200 0.103 0.000 0.968 46 S HN 0.431 nan 8.310 nan 0.000 0.474 47 F N 2.134 122.032 119.950 -0.088 0.000 2.629 47 F HA 0.848 5.375 4.527 -0.000 0.000 0.316 47 F C -0.937 174.743 175.800 -0.200 0.000 1.081 47 F CA -1.695 56.158 58.000 -0.244 0.000 0.954 47 F CB 0.936 39.583 39.000 -0.587 0.000 1.337 47 F HN 0.366 nan 8.300 nan 0.000 0.474 48 I N 0.250 120.744 120.570 -0.126 0.000 2.603 48 I HA 0.706 4.876 4.170 -0.000 0.000 0.300 48 I C -0.668 175.473 176.117 0.040 0.000 1.017 48 I CA -0.884 60.339 61.300 -0.129 0.000 1.098 48 I CB 1.934 39.889 38.000 -0.076 0.000 1.279 48 I HN 0.676 nan 8.210 nan 0.000 0.437 49 S N 6.276 122.007 115.700 0.052 0.000 2.438 49 S HA 0.658 5.128 4.470 -0.000 0.000 0.316 49 S C -0.628 174.031 174.600 0.098 0.000 1.084 49 S CA -0.633 57.668 58.200 0.168 0.000 1.107 49 S CB 0.328 63.660 63.200 0.221 0.000 0.981 49 S HN 0.544 nan 8.310 nan 0.000 0.466 50 I N 5.408 126.039 120.570 0.102 0.000 2.378 50 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 50 I C -0.193 175.969 176.117 0.076 0.000 0.992 50 I CA -0.699 60.642 61.300 0.067 0.000 1.154 50 I CB 1.488 39.516 38.000 0.046 0.000 1.315 50 I HN 0.808 nan 8.210 nan 0.000 0.448 51 N N 3.088 121.824 118.700 0.060 0.000 3.364 51 N HA 0.356 5.096 4.740 -0.000 0.000 0.294 51 N C 0.477 176.011 175.510 0.039 0.000 1.562 51 N CA -0.344 52.738 53.050 0.053 0.000 0.862 51 N CB 0.578 39.106 38.487 0.068 0.000 1.691 51 N HN 0.202 nan 8.380 nan 0.000 0.572 52 K N -0.855 119.566 120.400 0.034 0.000 2.113 52 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 52 K C 1.688 178.305 176.600 0.028 0.000 1.047 52 K CA 2.249 58.552 56.287 0.027 0.000 0.928 52 K CB -1.380 31.135 32.500 0.024 0.000 0.716 52 K HN 0.627 nan 8.250 nan 0.000 0.446 53 Q N -0.965 118.856 119.800 0.035 0.000 2.170 53 Q HA 0.161 4.501 4.340 -0.000 0.000 0.203 53 Q C 1.439 177.455 176.000 0.028 0.000 0.976 53 Q CA 1.226 57.049 55.803 0.033 0.000 0.858 53 Q CB -0.357 28.406 28.738 0.041 0.000 0.907 53 Q HN 0.872 nan 8.270 nan 0.000 0.433 54 G N -1.404 107.413 108.800 0.028 0.000 2.260 54 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.250 54 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.250 54 G C -1.556 173.357 174.900 0.021 0.000 1.340 54 G CA -0.455 44.658 45.100 0.021 0.000 1.056 54 G HN -0.045 nan 8.290 nan 0.000 0.471 55 V N 1.448 121.368 119.914 0.010 0.000 2.294 55 V HA 0.579 4.699 4.120 -0.000 0.000 0.272 55 V C 0.083 176.170 176.094 -0.011 0.000 1.027 55 V CA -0.190 62.111 62.300 0.001 0.000 0.823 55 V CB 0.924 32.742 31.823 -0.008 0.000 1.030 55 V HN 0.691 nan 8.190 nan 0.000 0.457 56 E N 2.755 122.948 120.200 -0.012 0.000 2.216 56 E HA 0.425 4.775 4.350 -0.000 0.000 0.279 56 E C -0.185 176.351 176.600 -0.106 0.000 0.997 56 E CA 0.038 56.416 56.400 -0.036 0.000 0.817 56 E CB 1.617 31.313 29.700 -0.007 0.000 1.096 56 E HN 0.591 nan 8.360 nan 0.000 0.393 57 S N 4.865 120.491 115.700 -0.123 0.000 2.420 57 S HA 0.452 4.922 4.470 -0.000 0.000 0.313 57 S C -1.156 173.288 174.600 -0.260 0.000 1.079 57 S CA -0.780 57.307 58.200 -0.188 0.000 1.104 57 S CB -0.089 63.041 63.200 -0.116 0.000 0.969 57 S HN 0.347 nan 8.310 nan 0.000 0.471 58 L N 4.158 125.076 121.223 -0.508 0.000 2.319 58 L HA 0.652 4.992 4.340 -0.000 0.000 0.267 58 L C 0.232 176.828 176.870 -0.457 0.000 1.011 58 L CA -0.585 53.929 54.840 -0.543 0.000 0.818 58 L CB 1.787 43.332 42.059 -0.857 0.000 1.316 58 L HN 0.678 nan 8.230 nan 0.000 0.432 59 R N 1.061 121.480 120.500 -0.134 0.000 2.513 59 R HA 0.434 4.774 4.340 -0.000 0.000 0.301 59 R C -1.922 174.540 176.300 0.270 0.000 0.968 59 R CA -0.568 55.571 56.100 0.065 0.000 0.872 59 R CB 1.638 31.958 30.300 0.033 0.000 1.177 59 R HN 0.537 nan 8.270 nan 0.000 0.444 60 Y N 3.704 124.180 120.300 0.292 0.000 2.341 60 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 60 Y C -1.038 174.963 175.900 0.168 0.000 0.965 60 Y CA -0.752 57.518 58.100 0.282 0.000 1.108 60 Y CB 1.316 40.039 38.460 0.438 0.000 1.180 60 Y HN 0.518 nan 8.280 nan 0.000 0.458 61 R N 4.106 124.316 120.500 -0.483 0.000 2.599 61 R HA 0.378 4.718 4.340 -0.000 0.000 0.295 61 R C -1.719 174.084 176.300 -0.827 0.000 0.963 61 R CA -1.038 54.761 56.100 -0.501 0.000 0.883 61 R CB 1.685 31.826 30.300 -0.266 0.000 1.171 61 R HN 0.757 nan 8.270 nan 0.000 0.450 62 H N 0.710 119.224 119.070 -0.928 0.000 2.717 62 H HA 0.778 5.334 4.556 -0.000 0.000 0.366 62 H C -1.618 173.429 175.328 -0.469 0.000 1.132 62 H CA -0.387 55.191 56.048 -0.782 0.000 1.180 62 H CB 1.883 31.044 29.762 -1.002 0.000 1.678 62 H HN 0.771 nan 8.280 nan 0.000 0.537 63 A N 3.603 125.878 122.820 -0.909 0.000 2.599 63 A HA 0.684 5.004 4.320 -0.000 0.000 0.290 63 A C -1.403 175.875 177.584 -0.511 0.000 1.101 63 A CA -1.026 50.703 52.037 -0.513 0.000 0.674 63 A CB 1.682 20.516 19.000 -0.276 0.000 1.277 63 A HN 0.601 nan 8.150 nan 0.000 0.419 64 R N 0.010 120.384 120.500 -0.209 0.000 2.393 64 R HA 0.641 4.981 4.340 -0.000 0.000 0.315 64 R C -1.772 174.481 176.300 -0.078 0.000 0.952 64 R CA -0.476 55.559 56.100 -0.109 0.000 0.842 64 R CB 1.255 31.551 30.300 -0.007 0.000 1.163 64 R HN 0.660 nan 8.270 nan 0.000 0.450 65 L N 3.053 124.231 121.223 -0.074 0.000 2.436 65 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 65 L C -0.439 176.411 176.870 -0.035 0.000 0.974 65 L CA -0.398 54.411 54.840 -0.051 0.000 0.826 65 L CB 1.417 43.439 42.059 -0.062 0.000 1.291 65 L HN 0.903 nan 8.230 nan 0.000 0.406 66 D N 2.394 122.781 120.400 -0.022 0.000 2.699 66 D HA -0.218 4.422 4.640 -0.000 0.000 0.239 66 D C 0.535 176.830 176.300 -0.009 0.000 1.136 66 D CA 1.103 55.095 54.000 -0.014 0.000 0.668 66 D CB -0.671 40.120 40.800 -0.015 0.000 1.060 66 D HN 0.946 nan 8.370 nan 0.000 0.429 67 N N -1.148 117.550 118.700 -0.004 0.000 2.705 67 N HA -0.274 4.466 4.740 -0.000 0.000 0.255 67 N C -0.224 175.289 175.510 0.005 0.000 1.008 67 N CA 1.884 54.937 53.050 0.005 0.000 0.742 67 N CB -0.538 37.954 38.487 0.008 0.000 0.906 67 N HN 0.793 nan 8.380 nan 0.000 0.541 68 R N -0.624 119.874 120.500 -0.003 0.000 2.594 68 R HA 0.646 4.986 4.340 -0.000 0.000 0.265 68 R C -3.202 173.084 176.300 -0.023 0.000 1.070 68 R CA -1.135 54.962 56.100 -0.005 0.000 0.909 68 R CB 0.528 30.821 30.300 -0.012 0.000 1.243 68 R HN 0.065 nan 8.270 nan 0.000 0.455 69 P HA 0.500 nan 4.420 nan 0.000 0.271 69 P C -1.026 176.218 177.300 -0.093 0.000 1.218 69 P CA -0.494 62.588 63.100 -0.029 0.000 0.780 69 P CB 0.932 32.677 31.700 0.075 0.000 0.901 70 L N 2.440 123.535 121.223 -0.215 0.000 2.438 70 L HA 0.787 5.127 4.340 -0.000 0.000 0.270 70 L C -1.218 175.493 176.870 -0.265 0.000 0.972 70 L CA -0.609 54.111 54.840 -0.199 0.000 0.831 70 L CB 1.259 43.197 42.059 -0.201 0.000 1.273 70 L HN 0.537 nan 8.230 nan 0.000 0.405 71 A N 4.279 126.999 122.820 -0.166 0.000 2.594 71 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 71 A C -1.732 175.761 177.584 -0.151 0.000 1.071 71 A CA -0.525 51.399 52.037 -0.190 0.000 0.685 71 A CB 1.951 20.962 19.000 0.018 0.000 1.285 71 A HN 0.628 nan 8.150 nan 0.000 0.405 72 Q N 0.850 120.523 119.800 -0.211 0.000 2.289 72 Q HA 0.580 4.919 4.340 -0.000 0.000 0.270 72 Q C -2.410 173.603 176.000 0.022 0.000 1.038 72 Q CA -0.696 55.046 55.803 -0.102 0.000 0.812 72 Q CB 2.006 30.663 28.738 -0.135 0.000 1.300 72 Q HN 0.810 nan 8.270 nan 0.000 0.427 73 L N 5.018 126.317 121.223 0.128 0.000 2.298 73 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 73 L C -1.903 175.028 176.870 0.102 0.000 1.013 73 L CA -0.527 54.455 54.840 0.236 0.000 0.824 73 L CB 1.481 43.715 42.059 0.292 0.000 1.221 73 L HN 0.639 nan 8.230 nan 0.000 0.418 74 L N 4.281 125.550 121.223 0.077 0.000 2.341 74 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 74 L C -0.429 176.443 176.870 0.002 0.000 1.005 74 L CA -0.105 54.746 54.840 0.017 0.000 0.818 74 L CB 1.792 43.841 42.059 -0.016 0.000 1.259 74 L HN 0.618 nan 8.230 nan 0.000 0.418 75 Q N 4.361 124.165 119.800 0.005 0.000 2.296 75 Q HA 0.173 4.513 4.340 -0.000 0.000 0.262 75 Q C 0.374 176.357 176.000 -0.027 0.000 0.981 75 Q CA -0.239 55.556 55.803 -0.013 0.000 0.905 75 Q CB 1.501 30.248 28.738 0.015 0.000 1.186 75 Q HN 0.701 nan 8.270 nan 0.000 0.399 76 M N 0.792 120.361 119.600 -0.051 0.000 2.435 76 M HA 0.057 4.537 4.480 -0.000 0.000 0.265 76 M C -0.169 176.112 176.300 -0.032 0.000 1.104 76 M CA 1.015 56.287 55.300 -0.047 0.000 1.140 76 M CB -0.073 32.487 32.600 -0.067 0.000 1.372 76 M HN 0.436 nan 8.290 nan 0.000 0.456 77 D N -0.089 120.294 120.400 -0.028 0.000 2.269 77 D HA 0.592 5.232 4.640 -0.000 0.000 0.244 77 D C 0.790 177.087 176.300 -0.006 0.000 0.992 77 D CA 0.324 54.314 54.000 -0.018 0.000 0.894 77 D CB 1.620 42.409 40.800 -0.019 0.000 1.248 77 D HN 0.290 nan 8.370 nan 0.000 0.468 78 G N 1.571 110.370 108.800 -0.001 0.000 2.553 78 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.242 78 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.242 78 G C -2.262 172.645 174.900 0.012 0.000 1.277 78 G CA -0.721 44.383 45.100 0.007 0.000 0.910 78 G HN 0.596 nan 8.290 nan 0.000 0.576 79 P HA 0.331 nan 4.420 nan 0.000 0.271 79 P C -0.073 177.244 177.300 0.029 0.000 1.218 79 P CA -0.397 62.719 63.100 0.027 0.000 0.780 79 P CB 0.603 32.325 31.700 0.036 0.000 0.901 80 R N 2.659 123.176 120.500 0.030 0.000 4.154 80 R HA 0.071 4.411 4.340 -0.000 0.000 0.186 80 R C 0.156 176.483 176.300 0.045 0.000 1.750 80 R CA -0.218 55.896 56.100 0.023 0.000 1.431 80 R CB -0.468 29.838 30.300 0.010 0.000 1.383 80 R HN 0.366 nan 8.270 nan 0.000 0.788 81 R N 1.873 122.407 120.500 0.056 0.000 2.421 81 R HA -0.023 4.317 4.340 -0.000 0.000 0.305 81 R C -0.190 176.152 176.300 0.070 0.000 1.039 81 R CA 0.542 56.694 56.100 0.088 0.000 1.003 81 R CB 0.614 30.970 30.300 0.092 0.000 0.959 81 R HN 0.478 nan 8.270 nan 0.000 0.427 82 E N 2.412 122.667 120.200 0.092 0.000 2.266 82 E HA 0.409 4.759 4.350 -0.000 0.000 0.268 82 E C -1.507 175.140 176.600 0.077 0.000 0.879 82 E CA -0.845 55.565 56.400 0.017 0.000 0.762 82 E CB 1.907 31.514 29.700 -0.156 0.000 1.199 82 E HN 0.200 nan 8.360 nan 0.000 0.422 83 V N 4.216 124.127 119.914 -0.007 0.000 2.577 83 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 83 V C -0.477 175.550 176.094 -0.111 0.000 1.042 83 V CA -0.782 61.453 62.300 -0.108 0.000 0.872 83 V CB 1.572 33.265 31.823 -0.217 0.000 0.998 83 V HN 0.567 nan 8.190 nan 0.000 0.423 84 V N 2.633 122.481 119.914 -0.111 0.000 2.769 84 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 84 V C -0.702 175.339 176.094 -0.087 0.000 1.061 84 V CA -0.585 61.661 62.300 -0.090 0.000 0.931 84 V CB 1.808 33.576 31.823 -0.092 0.000 1.010 84 V HN 0.974 nan 8.190 nan 0.000 0.433 85 Q N 3.516 123.281 119.800 -0.058 0.000 2.333 85 Q HA 0.577 4.917 4.340 -0.000 0.000 0.267 85 Q C -1.042 174.934 176.000 -0.039 0.000 1.012 85 Q CA -0.863 54.916 55.803 -0.039 0.000 0.824 85 Q CB 1.719 30.457 28.738 0.000 0.000 1.290 85 Q HN 0.870 nan 8.270 nan 0.000 0.449 86 R N 3.074 123.558 120.500 -0.026 0.000 2.521 86 R HA 0.357 4.697 4.340 -0.000 0.000 0.295 86 R C 0.097 176.390 176.300 -0.012 0.000 1.183 86 R CA 0.828 56.913 56.100 -0.026 0.000 0.957 86 R CB 0.911 31.197 30.300 -0.023 0.000 1.171 86 R HN 1.023 nan 8.270 nan 0.000 0.494 87 G N 4.752 113.546 108.800 -0.011 0.000 2.602 87 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.310 87 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.310 87 G C 0.217 175.123 174.900 0.010 0.000 1.183 87 G CA 0.777 45.878 45.100 0.002 0.000 0.979 87 G HN 0.761 nan 8.290 nan 0.000 0.545 88 N N 1.096 119.805 118.700 0.014 0.000 2.238 88 N HA 0.376 5.116 4.740 -0.000 0.000 0.222 88 N C -0.060 175.465 175.510 0.025 0.000 1.133 88 N CA 0.322 53.385 53.050 0.023 0.000 0.854 88 N CB 0.650 39.152 38.487 0.026 0.000 1.041 88 N HN 0.667 nan 8.380 nan 0.000 0.510 89 E N 1.331 121.540 120.200 0.016 0.000 2.113 89 E HA 0.246 4.596 4.350 -0.000 0.000 0.273 89 E C -0.524 176.076 176.600 -0.001 0.000 0.924 89 E CA -0.651 55.760 56.400 0.018 0.000 0.764 89 E CB 1.575 31.285 29.700 0.017 0.000 1.104 89 E HN 0.216 nan 8.360 nan 0.000 0.406 90 I N 2.426 122.996 120.570 -0.000 0.000 2.354 90 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 90 I C -0.097 175.952 176.117 -0.114 0.000 1.007 90 I CA -0.531 60.723 61.300 -0.077 0.000 1.167 90 I CB 1.013 38.976 38.000 -0.063 0.000 1.320 90 I HN 0.251 nan 8.210 nan 0.000 0.458 91 S N 6.226 121.830 115.700 -0.160 0.000 2.451 91 S HA 0.635 5.105 4.470 -0.000 0.000 0.301 91 S C -0.680 173.739 174.600 -0.302 0.000 1.116 91 S CA -0.472 57.625 58.200 -0.172 0.000 1.093 91 S CB 1.046 64.267 63.200 0.034 0.000 1.017 91 S HN 0.307 nan 8.310 nan 0.000 0.482 92 Y N 1.489 121.435 120.300 -0.590 0.000 2.387 92 Y HA 0.662 5.212 4.550 -0.000 0.000 0.330 92 Y C -0.368 175.238 175.900 -0.490 0.000 1.133 92 Y CA -0.789 57.035 58.100 -0.460 0.000 1.152 92 Y CB 0.902 38.872 38.460 -0.816 0.000 1.215 92 Y HN 0.534 nan 8.280 nan 0.000 0.466 93 F N 0.488 120.421 119.950 -0.029 0.000 2.601 93 F HA 0.581 5.108 4.527 -0.000 0.000 0.309 93 F C -0.326 175.506 175.800 0.053 0.000 1.089 93 F CA -1.110 56.891 58.000 0.003 0.000 0.940 93 F CB 2.185 41.172 39.000 -0.022 0.000 1.273 93 F HN 0.362 nan 8.300 nan 0.000 0.450 100 F N -1.187 118.645 119.950 -0.198 0.000 2.544 100 F HA 0.921 5.448 4.527 -0.000 0.000 0.378 100 F C 0.332 176.080 175.800 -0.086 0.000 1.112 100 F CA -0.733 57.196 58.000 -0.119 0.000 1.115 100 F CB 1.031 39.992 39.000 -0.066 0.000 1.436 100 F HN -0.025 nan 8.300 nan 0.000 0.496 101 T N -0.013 114.594 114.554 0.089 0.000 2.843 101 T HA 0.725 5.075 4.350 -0.000 0.000 0.302 101 T C -1.304 173.535 174.700 0.231 0.000 1.232 101 T CA -0.522 61.606 62.100 0.046 0.000 1.009 101 T CB 1.723 70.590 68.868 -0.003 0.000 1.254 101 T HN 1.291 nan 8.240 nan 0.000 0.504 102 L N -0.169 121.177 121.223 0.205 0.000 2.669 102 L HA 0.781 5.121 4.340 -0.000 0.000 0.255 102 L C -1.116 175.828 176.870 0.124 0.000 1.123 102 L CA -1.214 53.735 54.840 0.183 0.000 0.941 102 L CB 1.020 43.218 42.059 0.230 0.000 1.552 102 L HN 0.603 nan 8.230 nan 0.000 0.394 103 N N -0.158 118.601 118.700 0.098 0.000 2.443 103 N HA 0.796 5.536 4.740 -0.000 0.000 0.295 103 N C -0.487 175.065 175.510 0.070 0.000 1.076 103 N CA 0.189 53.281 53.050 0.070 0.000 0.919 103 N CB 1.811 40.330 38.487 0.053 0.000 1.176 103 N HN 1.080 nan 8.380 nan 0.000 0.487 104 G N 0.408 109.243 108.800 0.059 0.000 2.411 104 G HA2 0.126 4.085 3.960 -0.000 0.000 0.295 104 G HA3 0.126 4.085 3.960 -0.000 0.000 0.295 104 G C -0.971 173.972 174.900 0.073 0.000 1.542 104 G CA -0.530 44.607 45.100 0.061 0.000 0.814 104 G HN 0.358 nan 8.290 nan 0.000 0.557 105 D N -0.816 119.679 120.400 0.159 0.000 2.339 105 D HA 0.278 4.917 4.640 -0.000 0.000 0.217 105 D C 0.020 176.414 176.300 0.156 0.000 1.050 105 D CA 1.125 55.210 54.000 0.141 0.000 0.856 105 D CB 0.081 40.943 40.800 0.102 0.000 0.922 105 D HN 0.549 nan 8.370 nan 0.000 0.518 106 Y N -2.823 117.376 120.300 -0.169 0.000 2.638 106 Y HA 0.341 4.891 4.550 -0.000 0.000 0.334 106 Y C -1.253 174.584 175.900 -0.106 0.000 1.182 106 Y CA -1.563 56.364 58.100 -0.289 0.000 1.102 106 Y CB 0.386 38.469 38.460 -0.627 0.000 1.343 106 Y HN -0.347 nan 8.280 nan 0.000 0.463 107 I N 3.774 124.267 120.570 -0.130 0.000 2.692 107 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 107 I C 0.248 176.244 176.117 -0.203 0.000 1.159 107 I CA -0.498 60.731 61.300 -0.118 0.000 1.423 107 I CB 1.024 39.062 38.000 0.063 0.000 1.380 107 I HN 0.568 nan 8.210 nan 0.000 0.580 108 V N 1.283 121.111 119.914 -0.144 0.000 2.769 108 V HA 0.458 4.578 4.120 -0.000 0.000 0.312 108 V C -0.232 175.904 176.094 0.070 0.000 1.058 108 V CA -0.935 61.302 62.300 -0.106 0.000 0.952 108 V CB 1.545 33.284 31.823 -0.141 0.000 1.019 108 V HN 0.809 nan 8.190 nan 0.000 0.445 109 D N 1.363 121.827 120.400 0.105 0.000 2.704 109 D HA -0.165 4.475 4.640 -0.000 0.000 0.232 109 D C 0.628 177.035 176.300 0.180 0.000 1.183 109 D CA 1.470 55.561 54.000 0.152 0.000 0.647 109 D CB -0.843 40.049 40.800 0.153 0.000 1.013 109 D HN 0.903 nan 8.370 nan 0.000 0.415 110 S N -1.327 114.490 115.700 0.196 0.000 4.736 110 S HA 0.096 4.566 4.470 -0.000 0.000 0.170 110 S C -0.189 174.565 174.600 0.256 0.000 1.074 110 S CA -0.027 58.340 58.200 0.278 0.000 1.250 110 S CB -0.226 63.184 63.200 0.350 0.000 1.772 110 S HN 0.308 nan 8.310 nan 0.000 0.633 111 L N 5.544 126.908 121.223 0.236 0.000 2.795 111 L HA 0.153 4.493 4.340 -0.000 0.000 0.290 111 L C -2.812 173.926 176.870 -0.220 0.000 1.206 111 L CA -0.204 54.588 54.840 -0.081 0.000 0.919 111 L CB -0.541 41.371 42.059 -0.245 0.000 1.227 111 L HN 0.074 nan 8.230 nan 0.000 0.483 112 P HA 0.149 nan 4.420 nan 0.000 0.273 112 P C 0.542 177.659 177.300 -0.305 0.000 1.319 112 P CA -0.014 62.805 63.100 -0.469 0.000 0.885 112 P CB 0.836 32.027 31.700 -0.848 0.000 1.015 113 S N 2.702 118.355 115.700 -0.078 0.000 2.461 113 S HA -0.194 4.276 4.470 -0.000 0.000 0.246 113 S C 1.582 176.090 174.600 -0.154 0.000 1.007 113 S CA 1.378 59.613 58.200 0.057 0.000 0.976 113 S CB -0.869 62.441 63.200 0.183 0.000 0.763 113 S HN 0.620 nan 8.310 nan 0.000 0.508 114 L N -1.213 119.798 121.223 -0.352 0.000 2.362 114 L HA 0.102 4.442 4.340 -0.000 0.000 0.219 114 L C 1.838 178.476 176.870 -0.386 0.000 1.134 114 L CA 1.025 55.568 54.840 -0.495 0.000 0.807 114 L CB -0.429 41.157 42.059 -0.788 0.000 0.927 114 L HN 0.049 nan 8.230 nan 0.000 0.447 115 I N -0.299 120.021 120.570 -0.417 0.000 2.493 115 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 115 I C 1.245 177.009 176.117 -0.587 0.000 1.160 115 I CA 1.431 62.427 61.300 -0.507 0.000 1.445 115 I CB -0.424 37.161 38.000 -0.691 0.000 1.086 115 I HN 0.261 nan 8.210 nan 0.000 0.433 116 Y N -0.189 119.947 120.300 -0.274 0.000 2.683 116 Y HA 0.225 4.775 4.550 -0.000 0.000 0.297 116 Y C 0.731 176.365 175.900 -0.444 0.000 1.147 116 Y CA -0.478 57.420 58.100 -0.337 0.000 1.274 116 Y CB -0.150 38.054 38.460 -0.427 0.000 1.143 116 Y HN -0.137 nan 8.280 nan 0.000 0.527 117 T N 0.350 114.642 114.554 -0.436 0.000 2.806 117 T HA 0.016 4.366 4.350 -0.000 0.000 0.290 117 T C -0.314 173.950 174.700 -0.727 0.000 0.966 117 T CA -0.610 61.056 62.100 -0.723 0.000 1.060 117 T CB 0.788 68.928 68.868 -1.213 0.000 0.927 117 T HN 0.112 nan 8.240 nan 0.000 0.485 118 D N 2.264 122.353 120.400 -0.518 0.000 2.435 118 D HA 0.126 4.766 4.640 -0.000 0.000 0.230 118 D C 0.354 176.429 176.300 -0.375 0.000 1.215 118 D CA -0.642 53.160 54.000 -0.329 0.000 0.947 118 D CB -0.271 40.411 40.800 -0.195 0.000 1.048 118 D HN 0.428 nan 8.370 nan 0.000 0.512 119 F N 2.341 122.170 119.950 -0.203 0.000 2.365 119 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 119 F C 2.657 178.419 175.800 -0.063 0.000 1.090 119 F CA 1.209 59.090 58.000 -0.198 0.000 1.408 119 F CB -0.333 38.430 39.000 -0.394 0.000 1.060 119 F HN 0.424 nan 8.300 nan 0.000 0.534 120 K N 0.715 121.154 120.400 0.065 0.000 2.097 120 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 120 K C 2.097 178.695 176.600 -0.003 0.000 1.050 120 K CA 1.292 57.606 56.287 0.045 0.000 0.938 120 K CB -0.964 31.547 32.500 0.017 0.000 0.718 120 K HN 0.259 nan 8.250 nan 0.000 0.442 121 R N -0.448 120.021 120.500 -0.052 0.000 2.096 121 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 121 R C 2.086 178.284 176.300 -0.170 0.000 1.127 121 R CA 1.487 57.547 56.100 -0.067 0.000 0.968 121 R CB -0.323 29.934 30.300 -0.072 0.000 0.861 121 R HN 0.357 nan 8.270 nan 0.000 0.440 122 L N 0.622 121.704 121.223 -0.235 0.000 2.179 122 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 122 L C 2.488 179.077 176.870 -0.470 0.000 1.096 122 L CA 1.620 56.181 54.840 -0.465 0.000 0.779 122 L CB -0.457 41.383 42.059 -0.365 0.000 0.922 122 L HN 0.219 nan 8.230 nan 0.000 0.443 123 S N -0.380 115.236 115.700 -0.140 0.000 2.387 123 S HA -0.126 4.344 4.470 -0.000 0.000 0.230 123 S C -0.370 174.083 174.600 -0.246 0.000 1.035 123 S CA 1.164 59.252 58.200 -0.188 0.000 1.014 123 S CB -1.984 61.246 63.200 0.050 0.000 0.836 123 S HN 0.283 nan 8.310 nan 0.000 0.466 124 P HA -0.069 nan 4.420 nan 0.000 0.219 124 P C 0.873 178.174 177.300 0.002 0.000 1.146 124 P CA 1.114 64.181 63.100 -0.056 0.000 0.808 124 P CB -0.294 31.452 31.700 0.076 0.000 0.779 125 Y N -6.291 114.009 120.300 0.000 0.000 2.626 125 Y HA 0.479 5.029 4.550 -0.000 0.000 0.248 125 Y C -0.082 175.725 175.900 -0.155 0.000 1.147 125 Y CA -1.348 56.715 58.100 -0.061 0.000 1.219 125 Y CB -0.468 37.955 38.460 -0.062 0.000 1.279 125 Y HN -0.227 nan 8.280 nan 0.000 0.541 126 Y N 1.332 121.442 120.300 -0.318 0.000 2.509 126 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 126 Y C -0.337 175.255 175.900 -0.514 0.000 1.038 126 Y CA -1.471 56.440 58.100 -0.316 0.000 1.089 126 Y CB 1.320 39.593 38.460 -0.312 0.000 1.241 126 Y HN -0.010 nan 8.280 nan 0.000 0.468 127 D N 1.965 122.238 120.400 -0.211 0.000 2.192 127 D HA 0.315 4.955 4.640 -0.000 0.000 0.246 127 D C -1.223 174.964 176.300 -0.189 0.000 1.042 127 D CA -0.137 53.708 54.000 -0.259 0.000 0.847 127 D CB 1.139 41.888 40.800 -0.086 0.000 1.186 127 D HN 0.305 nan 8.370 nan 0.000 0.461 128 F N 1.989 121.966 119.950 0.044 0.000 2.375 128 F HA 0.455 4.982 4.527 -0.000 0.000 0.361 128 F C 0.440 176.224 175.800 -0.027 0.000 1.117 128 F CA -0.938 57.060 58.000 -0.003 0.000 1.037 128 F CB 1.072 40.037 39.000 -0.058 0.000 1.192 128 F HN -0.017 nan 8.300 nan 0.000 0.452 129 I N 2.320 122.970 120.570 0.134 0.000 2.389 129 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 129 I C 0.138 176.252 176.117 -0.005 0.000 0.999 129 I CA -0.625 60.704 61.300 0.047 0.000 1.129 129 I CB 1.902 39.920 38.000 0.030 0.000 1.288 129 I HN 0.480 nan 8.210 nan 0.000 0.444 130 S N 4.801 120.489 115.700 -0.020 0.000 2.510 130 S HA 0.162 4.632 4.470 -0.000 0.000 0.279 130 S C 0.299 174.863 174.600 -0.061 0.000 1.284 130 S CA -0.278 57.890 58.200 -0.055 0.000 1.059 130 S CB 0.941 64.115 63.200 -0.043 0.000 0.901 130 S HN 0.536 nan 8.310 nan 0.000 0.491 131 V N 5.141 124.996 119.914 -0.098 0.000 3.070 131 V HA 0.590 4.710 4.120 -0.000 0.000 0.345 131 V C 0.666 176.712 176.094 -0.080 0.000 1.403 131 V CA 1.028 63.275 62.300 -0.088 0.000 1.155 131 V CB -0.886 30.871 31.823 -0.110 0.000 1.140 131 V HN 1.423 nan 8.190 nan 0.000 0.505 132 G N 1.417 110.173 108.800 -0.074 0.000 2.548 132 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.208 132 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.208 132 G C -0.546 174.325 174.900 -0.048 0.000 1.308 132 G CA -0.304 44.768 45.100 -0.047 0.000 0.924 132 G HN 0.601 nan 8.290 nan 0.000 0.540 133 R N -0.843 119.651 120.500 -0.010 0.000 2.832 133 R HA 0.846 5.186 4.340 -0.000 0.000 0.271 133 R C -0.746 175.591 176.300 0.062 0.000 0.996 133 R CA -0.448 55.661 56.100 0.016 0.000 0.977 133 R CB 2.140 32.449 30.300 0.015 0.000 1.168 133 R HN 0.724 nan 8.270 nan 0.000 0.482 134 T N 0.470 115.090 114.554 0.110 0.000 2.886 134 T HA 0.207 4.557 4.350 -0.000 0.000 0.330 134 T C -1.268 173.521 174.700 0.149 0.000 1.488 134 T CA -0.721 61.469 62.100 0.151 0.000 1.054 134 T CB 1.638 70.653 68.868 0.244 0.000 1.348 134 T HN 0.347 nan 8.240 nan 0.000 0.489 135 R N 2.777 123.339 120.500 0.104 0.000 2.296 135 R HA 0.421 4.761 4.340 -0.000 0.000 0.323 135 R C -0.580 175.753 176.300 0.055 0.000 1.067 135 R CA -0.112 56.034 56.100 0.077 0.000 0.946 135 R CB 0.107 30.438 30.300 0.051 0.000 0.991 135 R HN 0.379 nan 8.270 nan 0.000 0.448 136 I N 1.594 122.193 120.570 0.049 0.000 2.608 136 I HA 0.191 4.361 4.170 -0.000 0.000 0.295 136 I C 0.681 176.816 176.117 0.030 0.000 1.049 136 I CA -0.834 60.455 61.300 -0.019 0.000 1.063 136 I CB 1.556 39.497 38.000 -0.099 0.000 1.248 136 I HN 0.732 nan 8.210 nan 0.000 0.424 137 A N 4.467 127.303 122.820 0.027 0.000 2.704 137 A HA -0.246 4.074 4.320 -0.000 0.000 0.299 137 A C 0.854 178.518 177.584 0.133 0.000 1.507 137 A CA 1.368 53.462 52.037 0.095 0.000 0.776 137 A CB -1.908 17.181 19.000 0.149 0.000 1.027 137 A HN 1.055 nan 8.150 nan 0.000 0.475 138 D N -2.650 117.798 120.400 0.080 0.000 2.911 138 D HA -0.184 4.456 4.640 -0.000 0.000 0.227 138 D C 0.045 176.401 176.300 0.094 0.000 1.164 138 D CA 1.986 56.028 54.000 0.070 0.000 0.782 138 D CB -0.314 40.516 40.800 0.051 0.000 1.094 138 D HN 0.812 nan 8.370 nan 0.000 0.425 139 R N -0.149 120.418 120.500 0.111 0.000 2.744 139 R HA 0.539 4.879 4.340 -0.000 0.000 0.279 139 R C -0.612 175.740 176.300 0.088 0.000 0.977 139 R CA -1.153 55.016 56.100 0.115 0.000 0.906 139 R CB 1.054 31.458 30.300 0.173 0.000 1.197 139 R HN 0.143 nan 8.270 nan 0.000 0.463 140 L N 1.918 123.184 121.223 0.072 0.000 2.410 140 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 140 L C -0.837 176.073 176.870 0.066 0.000 1.144 140 L CA 0.134 55.013 54.840 0.064 0.000 0.863 140 L CB 0.315 42.401 42.059 0.045 0.000 1.140 140 L HN 0.575 nan 8.230 nan 0.000 0.463 141 C N 4.143 123.496 119.300 0.089 0.000 2.507 141 C HA 0.493 4.953 4.460 -0.000 0.000 0.319 141 C C -0.191 174.826 174.990 0.044 0.000 1.208 141 C CA -1.063 58.008 59.018 0.089 0.000 1.619 141 C CB 1.407 29.266 27.740 0.198 0.000 2.230 141 C HN 0.684 nan 8.230 nan 0.000 0.492 142 E N 1.503 121.692 120.200 -0.018 0.000 2.360 142 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 142 E C -0.675 175.836 176.600 -0.148 0.000 1.022 142 E CA 0.105 56.458 56.400 -0.078 0.000 0.887 142 E CB 1.041 30.678 29.700 -0.105 0.000 0.990 142 E HN 0.450 nan 8.360 nan 0.000 0.426 143 V N 5.078 124.855 119.914 -0.227 0.000 2.384 143 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 143 V C 0.244 176.131 176.094 -0.344 0.000 1.020 143 V CA -0.584 61.444 62.300 -0.454 0.000 0.850 143 V CB 0.904 32.359 31.823 -0.614 0.000 0.987 143 V HN 0.463 nan 8.190 nan 0.000 0.436 144 I N 4.690 125.051 120.570 -0.349 0.000 2.499 144 I HA 0.518 4.688 4.170 -0.000 0.000 0.288 144 I C 0.037 176.061 176.117 -0.156 0.000 1.048 144 I CA -0.679 60.492 61.300 -0.214 0.000 1.062 144 I CB 2.105 39.978 38.000 -0.211 0.000 1.238 144 I HN 0.462 nan 8.210 nan 0.000 0.426 145 R N 4.321 124.782 120.500 -0.064 0.000 2.390 145 R HA 0.558 4.898 4.340 -0.000 0.000 0.291 145 R C -0.952 175.448 176.300 0.166 0.000 1.070 145 R CA -0.579 55.544 56.100 0.038 0.000 1.014 145 R CB 1.679 32.004 30.300 0.041 0.000 1.007 145 R HN 0.339 nan 8.270 nan 0.000 0.466 146 V N 4.492 124.565 119.914 0.266 0.000 2.326 146 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 146 V C -0.343 176.036 176.094 0.475 0.000 1.015 146 V CA -0.663 61.896 62.300 0.432 0.000 0.823 146 V CB 1.500 33.583 31.823 0.433 0.000 1.009 146 V HN 0.447 nan 8.190 nan 0.000 0.436 147 V N 3.127 123.289 119.914 0.412 0.000 2.604 147 V HA 0.782 4.902 4.120 -0.000 0.000 0.305 147 V C 0.442 176.621 176.094 0.142 0.000 1.043 147 V CA -0.948 61.526 62.300 0.290 0.000 0.888 147 V CB 1.898 33.806 31.823 0.141 0.000 0.995 147 V HN 0.874 nan 8.190 nan 0.000 0.429 148 A N 4.016 126.778 122.820 -0.096 0.000 2.409 148 A HA 0.396 4.716 4.320 -0.000 0.000 0.267 148 A C 1.313 178.767 177.584 -0.217 0.000 1.127 148 A CA -0.284 51.419 52.037 -0.556 0.000 0.795 148 A CB 0.100 18.780 19.000 -0.534 0.000 1.061 148 A HN 0.893 nan 8.150 nan 0.000 0.502 149 R N 1.407 121.789 120.500 -0.196 0.000 2.139 149 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 149 R C 0.509 176.781 176.300 -0.046 0.000 1.145 149 R CA 1.696 57.745 56.100 -0.085 0.000 0.976 149 R CB -0.123 30.141 30.300 -0.059 0.000 0.866 149 R HN 0.932 nan 8.270 nan 0.000 0.449 150 D N -0.527 119.845 120.400 -0.046 0.000 2.319 150 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 150 D C 0.962 177.273 176.300 0.018 0.000 1.094 150 D CA 0.580 54.580 54.000 -0.002 0.000 0.856 150 D CB -0.102 40.706 40.800 0.013 0.000 0.915 150 D HN 0.265 nan 8.370 nan 0.000 0.517 151 G N -0.226 108.574 108.800 -0.000 0.000 2.203 151 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 151 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 151 G C 0.896 175.806 174.900 0.016 0.000 1.012 151 G CA 0.860 45.967 45.100 0.011 0.000 0.749 151 G HN 0.466 nan 8.290 nan 0.000 0.512 152 T N -1.528 113.037 114.554 0.018 0.000 3.014 152 T HA 0.339 4.689 4.350 -0.000 0.000 0.250 152 T C 1.369 176.038 174.700 -0.052 0.000 1.060 152 T CA 1.073 63.194 62.100 0.035 0.000 1.040 152 T CB 0.144 69.078 68.868 0.110 0.000 0.971 152 T HN 0.522 nan 8.240 nan 0.000 0.497 153 R N -0.692 119.764 120.500 -0.074 0.000 2.950 153 R HA 0.607 4.947 4.340 -0.000 0.000 0.253 153 R C -1.132 175.043 176.300 -0.209 0.000 1.168 153 R CA -0.726 55.233 56.100 -0.234 0.000 1.014 153 R CB 0.412 30.651 30.300 -0.102 0.000 1.228 153 R HN 0.048 nan 8.270 nan 0.000 0.487 154 Y N -0.201 119.883 120.300 -0.360 0.000 2.258 154 Y HA 0.316 4.866 4.550 -0.000 0.000 0.345 154 Y C 0.977 176.884 175.900 0.011 0.000 1.303 154 Y CA -0.509 57.448 58.100 -0.239 0.000 1.537 154 Y CB 0.508 38.749 38.460 -0.364 0.000 1.383 154 Y HN 0.605 nan 8.280 nan 0.000 0.606 155 S N -0.975 114.872 115.700 0.245 0.000 2.632 155 S HA 0.719 5.189 4.470 -0.000 0.000 0.289 155 S C -1.700 172.964 174.600 0.106 0.000 1.115 155 S CA -0.898 57.475 58.200 0.289 0.000 0.889 155 S CB 1.438 64.775 63.200 0.228 0.000 1.116 155 S HN 0.429 nan 8.310 nan 0.000 0.486 156 Y N 0.428 120.915 120.300 0.310 0.000 2.468 156 Y HA 0.679 5.229 4.550 -0.000 0.000 0.342 156 Y C -0.044 175.931 175.900 0.124 0.000 1.021 156 Y CA -0.965 57.262 58.100 0.212 0.000 1.079 156 Y CB 1.824 40.386 38.460 0.169 0.000 1.226 156 Y HN 0.816 nan 8.280 nan 0.000 0.460 157 I N 3.175 123.909 120.570 0.273 0.000 2.498 157 I HA 0.674 4.844 4.170 -0.000 0.000 0.290 157 I C -1.833 174.313 176.117 0.049 0.000 1.032 157 I CA -0.833 60.488 61.300 0.035 0.000 1.073 157 I CB 1.137 39.057 38.000 -0.133 0.000 1.251 157 I HN 0.345 nan 8.210 nan 0.000 0.426 158 V N 7.082 126.920 119.914 -0.127 0.000 2.495 158 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 158 V C -0.741 175.284 176.094 -0.115 0.000 1.031 158 V CA -0.453 61.840 62.300 -0.011 0.000 0.871 158 V CB 1.734 33.487 31.823 -0.117 0.000 0.988 158 V HN 0.658 nan 8.190 nan 0.000 0.432 159 W N 6.276 127.553 121.300 -0.038 0.000 2.376 159 W HA 0.644 5.304 4.660 -0.000 0.000 0.312 159 W C -0.142 176.322 176.519 -0.091 0.000 1.060 159 W CA -0.646 56.671 57.345 -0.047 0.000 1.221 159 W CB 1.801 31.253 29.460 -0.013 0.000 1.281 159 W HN 0.621 nan 8.180 nan 0.000 0.456 160 M N 1.379 121.008 119.600 0.048 0.000 2.393 160 M HA 0.381 4.861 4.480 -0.000 0.000 0.316 160 M C -0.385 175.891 176.300 -0.039 0.000 1.087 160 M CA -0.709 54.562 55.300 -0.048 0.000 0.937 160 M CB 1.881 34.396 32.600 -0.143 0.000 1.668 160 M HN 0.107 nan 8.290 nan 0.000 0.438 161 D N 2.090 122.445 120.400 -0.075 0.000 2.487 161 D HA 0.012 4.652 4.640 -0.000 0.000 0.243 161 D C 0.636 176.916 176.300 -0.033 0.000 1.154 161 D CA 0.718 54.694 54.000 -0.040 0.000 0.876 161 D CB 1.320 42.080 40.800 -0.067 0.000 1.161 161 D HN 0.813 nan 8.370 nan 0.000 0.478 162 T N 2.972 117.525 114.554 -0.001 0.000 2.951 162 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 162 T C 1.334 176.029 174.700 -0.007 0.000 1.073 162 T CA 1.106 63.199 62.100 -0.011 0.000 1.134 162 T CB 0.140 69.010 68.868 0.004 0.000 0.884 162 T HN 0.454 nan 8.240 nan 0.000 0.479 163 E N 0.534 120.745 120.200 0.018 0.000 2.045 163 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 163 E C 2.462 179.071 176.600 0.015 0.000 0.968 163 E CA 1.136 57.550 56.400 0.024 0.000 0.813 163 E CB -0.023 29.708 29.700 0.052 0.000 0.780 163 E HN 0.474 nan 8.360 nan 0.000 0.455 164 S N 0.042 115.761 115.700 0.031 0.000 2.496 164 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 164 S C 0.878 175.434 174.600 -0.073 0.000 0.996 164 S CA 0.225 58.430 58.200 0.008 0.000 0.927 164 S CB 0.144 63.389 63.200 0.075 0.000 0.774 164 S HN 0.078 nan 8.310 nan 0.000 0.524 165 K N -0.178 120.166 120.400 -0.095 0.000 3.547 165 K HA -0.132 4.188 4.320 -0.000 0.000 0.309 165 K C -0.181 176.290 176.600 -0.215 0.000 1.324 165 K CA 0.688 56.887 56.287 -0.146 0.000 0.988 165 K CB -2.572 29.842 32.500 -0.143 0.000 1.261 165 K HN 0.500 nan 8.250 nan 0.000 0.444 166 L N 2.951 124.020 121.223 -0.256 0.000 2.452 166 L HA 0.187 4.527 4.340 -0.000 0.000 0.267 166 L C -1.533 175.152 176.870 -0.309 0.000 1.188 166 L CA -1.718 52.904 54.840 -0.364 0.000 0.821 166 L CB 0.102 41.864 42.059 -0.494 0.000 1.102 166 L HN -0.142 nan 8.230 nan 0.000 0.470 167 P HA 0.041 nan 4.420 nan 0.000 0.276 167 P C -0.118 177.136 177.300 -0.077 0.000 1.243 167 P CA -0.201 62.794 63.100 -0.175 0.000 0.768 167 P CB 1.184 32.728 31.700 -0.260 0.000 0.856 168 M N 2.145 121.734 119.600 -0.020 0.000 2.534 168 M HA 0.159 4.639 4.480 -0.000 0.000 0.263 168 M C 1.032 177.366 176.300 0.056 0.000 1.152 168 M CA 0.821 56.102 55.300 -0.033 0.000 1.145 168 M CB -0.221 32.350 32.600 -0.048 0.000 1.333 168 M HN 0.430 nan 8.290 nan 0.000 0.477 169 R N -0.002 120.603 120.500 0.175 0.000 2.594 169 R HA 0.581 4.921 4.340 -0.000 0.000 0.265 169 R C -2.142 174.403 176.300 0.409 0.000 1.070 169 R CA -0.269 55.934 56.100 0.171 0.000 0.909 169 R CB 2.299 32.400 30.300 -0.332 0.000 1.243 169 R HN -0.086 nan 8.270 nan 0.000 0.455 170 V N 3.298 123.459 119.914 0.411 0.000 2.569 170 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 170 V C -1.310 175.033 176.094 0.415 0.000 1.044 170 V CA -0.868 61.668 62.300 0.394 0.000 0.874 170 V CB 2.057 33.950 31.823 0.116 0.000 1.002 170 V HN 0.743 nan 8.190 nan 0.000 0.424 171 D N 3.510 124.206 120.400 0.493 0.000 2.217 171 D HA 0.564 5.204 4.640 -0.000 0.000 0.243 171 D C -0.526 175.939 176.300 0.275 0.000 1.054 171 D CA -0.285 53.929 54.000 0.356 0.000 0.838 171 D CB 2.305 43.326 40.800 0.367 0.000 1.162 171 D HN 0.385 nan 8.370 nan 0.000 0.472 172 L N 2.724 124.020 121.223 0.122 0.000 2.275 172 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 172 L C -1.430 175.371 176.870 -0.115 0.000 1.046 172 L CA -0.207 54.545 54.840 -0.145 0.000 0.805 172 L CB 0.576 42.554 42.059 -0.135 0.000 1.193 172 L HN 0.323 nan 8.230 nan 0.000 0.426 173 L N 4.149 125.292 121.223 -0.134 0.000 2.365 173 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 173 L C -0.156 176.635 176.870 -0.130 0.000 1.000 173 L CA -0.939 53.851 54.840 -0.082 0.000 0.819 173 L CB 1.730 43.801 42.059 0.020 0.000 1.284 173 L HN 0.603 nan 8.230 nan 0.000 0.418 174 D N 1.222 121.527 120.400 -0.158 0.000 2.461 174 D HA -0.078 4.562 4.640 -0.000 0.000 0.231 174 D C 1.085 177.445 176.300 0.098 0.000 1.208 174 D CA 0.524 54.492 54.000 -0.053 0.000 0.879 174 D CB 0.870 41.652 40.800 -0.030 0.000 1.220 174 D HN 0.379 nan 8.370 nan 0.000 0.480 175 R N 0.502 121.108 120.500 0.177 0.000 2.237 175 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 175 R C 0.474 176.813 176.300 0.065 0.000 1.080 175 R CA 0.854 57.020 56.100 0.111 0.000 0.995 175 R CB 0.219 30.571 30.300 0.086 0.000 0.875 175 R HN 0.337 nan 8.270 nan 0.000 0.462 176 D N -1.096 119.336 120.400 0.054 0.000 2.342 176 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 176 D C 0.939 177.257 176.300 0.030 0.000 1.101 176 D CA 0.607 54.628 54.000 0.035 0.000 0.837 176 D CB 0.738 41.554 40.800 0.027 0.000 0.938 176 D HN 0.325 nan 8.370 nan 0.000 0.508 177 G N 0.881 109.702 108.800 0.035 0.000 2.189 177 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 177 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 177 G C 0.358 175.272 174.900 0.024 0.000 0.975 177 G CA 0.074 45.194 45.100 0.034 0.000 0.644 177 G HN 0.255 nan 8.290 nan 0.000 0.537 178 E N 1.060 121.264 120.200 0.006 0.000 2.360 178 E HA 0.493 4.843 4.350 -0.000 0.000 0.269 178 E C 0.845 177.428 176.600 -0.028 0.000 1.022 178 E CA 0.545 56.942 56.400 -0.005 0.000 0.887 178 E CB 0.885 30.578 29.700 -0.012 0.000 0.990 178 E HN 0.350 nan 8.360 nan 0.000 0.426 179 T N 2.854 117.404 114.554 -0.008 0.000 2.780 179 T HA 0.222 4.572 4.350 -0.000 0.000 0.294 179 T C 0.997 175.675 174.700 -0.037 0.000 0.949 179 T CA -0.406 61.689 62.100 -0.008 0.000 1.074 179 T CB 0.189 69.081 68.868 0.041 0.000 0.910 179 T HN 0.436 nan 8.240 nan 0.000 0.501 180 L N 2.220 123.393 121.223 -0.083 0.000 2.354 180 L HA 0.462 4.802 4.340 -0.000 0.000 0.212 180 L C 1.247 178.108 176.870 -0.015 0.000 1.091 180 L CA 0.378 55.160 54.840 -0.096 0.000 0.828 180 L CB 0.046 41.963 42.059 -0.236 0.000 0.973 180 L HN 0.639 nan 8.230 nan 0.000 0.461 181 E N -0.116 120.100 120.200 0.026 0.000 2.378 181 E HA 0.319 4.669 4.350 -0.000 0.000 0.283 181 E C -1.639 175.046 176.600 0.140 0.000 0.979 181 E CA -0.257 56.201 56.400 0.096 0.000 0.795 181 E CB 2.969 32.746 29.700 0.129 0.000 1.221 181 E HN -0.039 nan 8.360 nan 0.000 0.428 182 Q N 2.535 122.434 119.800 0.164 0.000 2.305 182 Q HA 0.463 4.803 4.340 -0.000 0.000 0.271 182 Q C -1.735 174.417 176.000 0.254 0.000 1.046 182 Q CA -0.664 55.251 55.803 0.187 0.000 0.798 182 Q CB 1.748 30.550 28.738 0.106 0.000 1.286 182 Q HN 0.500 nan 8.270 nan 0.000 0.435 183 F N 3.804 123.814 119.950 0.100 0.000 2.427 183 F HA 0.599 5.126 4.527 -0.000 0.000 0.348 183 F C -1.115 174.711 175.800 0.043 0.000 1.125 183 F CA -0.475 57.583 58.000 0.098 0.000 0.989 183 F CB 0.927 39.935 39.000 0.014 0.000 1.165 183 F HN 0.428 nan 8.300 nan 0.000 0.442 184 R N 5.628 126.015 120.500 -0.188 0.000 2.483 184 R HA 0.447 4.787 4.340 -0.000 0.000 0.303 184 R C -1.409 174.756 176.300 -0.226 0.000 0.987 184 R CA -1.032 54.962 56.100 -0.177 0.000 0.881 184 R CB 2.244 32.478 30.300 -0.109 0.000 1.177 184 R HN 0.474 nan 8.270 nan 0.000 0.451 185 V N 5.267 125.054 119.914 -0.211 0.000 2.572 185 V HA -0.004 4.116 4.120 -0.000 0.000 0.291 185 V C 1.221 177.312 176.094 -0.004 0.000 1.039 185 V CA 0.409 62.658 62.300 -0.084 0.000 1.055 185 V CB 0.832 32.609 31.823 -0.076 0.000 0.969 185 V HN 0.738 nan 8.190 nan 0.000 0.482 186 I N 3.341 123.937 120.570 0.043 0.000 3.172 186 I HA 0.361 4.531 4.170 -0.000 0.000 0.278 186 I C 0.878 177.051 176.117 0.093 0.000 1.174 186 I CA 0.844 62.169 61.300 0.042 0.000 1.445 186 I CB -0.092 37.913 38.000 0.008 0.000 1.175 186 I HN 0.677 nan 8.210 nan 0.000 0.447 187 A N 1.091 124.001 122.820 0.149 0.000 2.594 187 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 187 A C -1.374 176.409 177.584 0.331 0.000 1.071 187 A CA -0.359 51.790 52.037 0.186 0.000 0.685 187 A CB 1.730 20.784 19.000 0.091 0.000 1.285 187 A HN 0.156 nan 8.150 nan 0.000 0.405 188 F N 0.356 120.346 119.950 0.066 0.000 2.713 188 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 188 F C -1.175 174.674 175.800 0.081 0.000 1.141 188 F CA -0.887 57.171 58.000 0.097 0.000 0.939 188 F CB 1.314 40.386 39.000 0.119 0.000 1.325 188 F HN 0.755 nan 8.300 nan 0.000 0.453 189 N N 1.373 120.105 118.700 0.054 0.000 2.284 189 N HA 0.703 5.443 4.740 -0.000 0.000 0.289 189 N C -2.339 173.286 175.510 0.191 0.000 1.179 189 N CA -0.825 52.171 53.050 -0.089 0.000 0.774 189 N CB 2.732 41.191 38.487 -0.046 0.000 1.548 189 N HN 0.875 nan 8.380 nan 0.000 0.473 190 V N 0.951 120.942 119.914 0.129 0.000 2.925 190 V HA 0.416 4.536 4.120 -0.000 0.000 0.311 190 V C -0.360 175.815 176.094 0.136 0.000 1.104 190 V CA -0.239 62.203 62.300 0.237 0.000 0.954 190 V CB 1.369 33.370 31.823 0.298 0.000 1.022 190 V HN 0.982 nan 8.190 nan 0.000 0.427 191 N N 1.796 120.586 118.700 0.151 0.000 2.936 191 N HA -0.137 4.603 4.740 -0.000 0.000 0.236 191 N C 0.270 175.816 175.510 0.061 0.000 0.930 191 N CA 1.505 54.612 53.050 0.096 0.000 0.966 191 N CB -0.720 37.810 38.487 0.070 0.000 1.090 191 N HN 0.865 nan 8.380 nan 0.000 0.592 192 Q N 1.535 121.368 119.800 0.055 0.000 2.443 192 Q HA 0.149 4.489 4.340 -0.000 0.000 0.232 192 Q C 0.355 176.367 176.000 0.020 0.000 1.026 192 Q CA 0.067 55.887 55.803 0.027 0.000 0.924 192 Q CB 0.416 29.165 28.738 0.018 0.000 1.256 192 Q HN 0.354 nan 8.270 nan 0.000 0.519 193 D N -0.276 120.127 120.400 0.005 0.000 2.357 193 D HA 0.198 4.838 4.640 -0.000 0.000 0.242 193 D C -0.181 176.109 176.300 -0.017 0.000 1.153 193 D CA -0.424 53.573 54.000 -0.005 0.000 0.918 193 D CB 0.317 41.112 40.800 -0.009 0.000 1.181 193 D HN 0.241 nan 8.370 nan 0.000 0.435 194 I N 0.830 121.382 120.570 -0.030 0.000 2.556 194 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 194 I C 0.808 176.897 176.117 -0.048 0.000 1.114 194 I CA -0.174 61.096 61.300 -0.050 0.000 1.418 194 I CB 0.266 38.227 38.000 -0.064 0.000 1.394 194 I HN 0.207 nan 8.210 nan 0.000 0.552 195 S N 3.848 119.515 115.700 -0.055 0.000 2.550 195 S HA -0.062 4.408 4.470 -0.000 0.000 0.285 195 S C 1.482 176.050 174.600 -0.053 0.000 1.326 195 S CA -0.117 58.052 58.200 -0.051 0.000 1.037 195 S CB 0.410 63.574 63.200 -0.059 0.000 0.838 195 S HN 0.785 nan 8.310 nan 0.000 0.519 196 S N 2.550 118.222 115.700 -0.045 0.000 2.374 196 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 196 S C 2.173 176.741 174.600 -0.055 0.000 1.037 196 S CA 1.539 59.712 58.200 -0.044 0.000 1.024 196 S CB -0.534 62.643 63.200 -0.038 0.000 0.861 196 S HN 0.666 nan 8.310 nan 0.000 0.456 197 S N 2.084 117.746 115.700 -0.063 0.000 2.377 197 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 197 S C 2.004 176.551 174.600 -0.087 0.000 1.042 197 S CA 1.621 59.774 58.200 -0.078 0.000 1.086 197 S CB -0.462 62.686 63.200 -0.086 0.000 0.995 197 S HN 0.395 nan 8.310 nan 0.000 0.428 198 M N 0.688 120.232 119.600 -0.094 0.000 2.229 198 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 198 M C 2.365 178.613 176.300 -0.087 0.000 1.063 198 M CA 1.218 56.455 55.300 -0.106 0.000 1.114 198 M CB -1.185 31.339 32.600 -0.126 0.000 1.387 198 M HN 0.283 nan 8.290 nan 0.000 0.420 199 Q N 0.450 120.208 119.800 -0.071 0.000 2.084 199 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 199 Q C 1.776 177.746 176.000 -0.051 0.000 0.978 199 Q CA 2.265 58.034 55.803 -0.056 0.000 0.844 199 Q CB -0.325 28.385 28.738 -0.046 0.000 0.898 199 Q HN 0.455 nan 8.270 nan 0.000 0.426 200 T N -0.093 114.429 114.554 -0.053 0.000 2.614 200 T HA -0.163 4.187 4.350 -0.000 0.000 0.263 200 T C 1.755 176.424 174.700 -0.051 0.000 1.055 200 T CA 1.591 63.662 62.100 -0.048 0.000 1.162 200 T CB -0.992 67.845 68.868 -0.052 0.000 0.863 200 T HN 0.299 nan 8.240 nan 0.000 0.414 201 L N 1.475 122.657 121.223 -0.067 0.000 2.211 201 L HA -0.150 4.190 4.340 -0.000 0.000 0.216 201 L C 2.779 179.617 176.870 -0.054 0.000 1.092 201 L CA 1.979 56.778 54.840 -0.069 0.000 0.767 201 L CB -1.792 40.210 42.059 -0.095 0.000 0.894 201 L HN 0.590 nan 8.230 nan 0.000 0.437 202 A N -1.068 121.719 122.820 -0.056 0.000 1.908 202 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 202 A C 2.571 180.136 177.584 -0.032 0.000 1.181 202 A CA 2.843 54.852 52.037 -0.047 0.000 0.627 202 A CB -0.752 18.219 19.000 -0.049 0.000 0.818 202 A HN 0.766 nan 8.150 nan 0.000 0.445 203 K N -1.141 119.242 120.400 -0.028 0.000 2.276 203 K HA 0.683 5.003 4.320 -0.000 0.000 0.198 203 K C 1.139 177.732 176.600 -0.011 0.000 1.052 203 K CA 0.868 57.144 56.287 -0.018 0.000 0.984 203 K CB -1.222 31.268 32.500 -0.017 0.000 0.836 203 K HN 1.142 nan 8.250 nan 0.000 0.490 204 A N 3.252 126.064 122.820 -0.014 0.000 2.565 204 A HA 0.236 4.556 4.320 -0.000 0.000 0.237 204 A C 0.376 177.967 177.584 0.011 0.000 1.053 204 A CA 0.129 52.164 52.037 -0.004 0.000 0.755 204 A CB -0.480 18.513 19.000 -0.012 0.000 0.980 204 A HN 0.766 nan 8.150 nan 0.000 0.506 205 N N 2.918 121.630 118.700 0.019 0.000 2.520 205 N HA 0.354 5.094 4.740 -0.000 0.000 0.273 205 N C -0.671 174.870 175.510 0.051 0.000 1.155 205 N CA -0.046 53.021 53.050 0.028 0.000 0.967 205 N CB 0.780 39.282 38.487 0.023 0.000 1.092 205 N HN 0.523 nan 8.380 nan 0.000 0.457 206 L N 1.391 122.645 121.223 0.052 0.000 2.335 206 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 206 L C -1.387 175.506 176.870 0.037 0.000 1.016 206 L CA -2.135 52.749 54.840 0.074 0.000 0.805 206 L CB 1.245 43.347 42.059 0.071 0.000 1.311 206 L HN 0.363 nan 8.230 nan 0.000 0.456 207 P HA 0.042 nan 4.420 nan 0.000 0.234 207 P C -2.140 175.166 177.300 0.010 0.000 1.167 207 P CA -0.221 62.870 63.100 -0.016 0.000 0.763 207 P CB -0.954 30.690 31.700 -0.093 0.000 0.835 208 P HA -0.181 nan 4.420 nan 0.000 0.262 208 P C 0.402 177.731 177.300 0.048 0.000 1.118 208 P CA 1.059 64.181 63.100 0.036 0.000 0.754 208 P CB 0.143 31.861 31.700 0.030 0.000 0.706 219 K N 1.697 121.888 120.400 -0.348 0.000 2.274 219 K HA 0.685 5.005 4.320 -0.000 0.000 0.262 219 K C -1.305 175.157 176.600 -0.230 0.000 0.961 219 K CA -0.318 55.736 56.287 -0.389 0.000 0.833 219 K CB 1.235 33.620 32.500 -0.192 0.000 1.102 219 K HN 0.467 nan 8.250 nan 0.000 0.436 220 F N 0.157 119.959 119.950 -0.245 0.000 2.440 220 F HA 0.173 4.700 4.527 -0.000 0.000 0.328 220 F C 1.654 177.300 175.800 -0.257 0.000 1.070 220 F CA -1.427 56.378 58.000 -0.324 0.000 1.011 220 F CB 1.456 39.959 39.000 -0.828 0.000 1.226 220 F HN 0.513 nan 8.300 nan 0.000 0.491 221 S N 0.472 116.249 115.700 0.129 0.000 2.605 221 S HA 0.103 4.573 4.470 -0.000 0.000 0.217 221 S C -0.534 174.190 174.600 0.208 0.000 0.958 221 S CA -0.438 57.863 58.200 0.169 0.000 0.919 221 S CB -0.676 62.676 63.200 0.254 0.000 0.780 221 S HN 0.594 nan 8.310 nan 0.000 0.507 222 W N 0.991 122.326 121.300 0.058 0.000 3.032 222 W HA 0.691 5.351 4.660 0.000 0.000 0.335 222 W C -1.174 175.310 176.519 -0.058 0.000 1.154 222 W CA -0.742 56.513 57.345 -0.150 0.000 1.204 222 W CB 0.661 29.851 29.460 -0.450 0.000 1.416 222 W HN 0.103 nan 8.180 nan 0.000 0.521 223 T N -0.777 113.864 114.554 0.146 0.000 2.903 223 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 223 T C -2.969 171.845 174.700 0.191 0.000 1.093 223 T CA -2.084 60.108 62.100 0.153 0.000 1.002 223 T CB 2.237 71.135 68.868 0.049 0.000 1.127 223 T HN 0.271 nan 8.240 nan 0.000 0.488 224 P HA 0.272 nan 4.420 nan 0.000 0.276 224 P C 0.410 177.752 177.300 0.069 0.000 1.243 224 P CA -0.158 63.008 63.100 0.110 0.000 0.768 224 P CB 0.884 32.604 31.700 0.033 0.000 0.856 225 T N 0.961 115.569 114.554 0.090 0.000 3.067 225 T HA 0.031 4.381 4.350 -0.000 0.000 0.257 225 T C -0.179 174.615 174.700 0.156 0.000 1.105 225 T CA 0.810 62.970 62.100 0.100 0.000 1.104 225 T CB -0.172 68.757 68.868 0.101 0.000 0.925 225 T HN 0.474 nan 8.240 nan 0.000 0.498 226 W N 1.548 122.823 121.300 -0.043 0.000 2.647 226 W HA 0.616 5.276 4.660 -0.000 0.000 0.328 226 W C -2.117 174.345 176.519 -0.095 0.000 1.018 226 W CA -0.938 56.372 57.345 -0.058 0.000 1.245 226 W CB 0.870 30.294 29.460 -0.059 0.000 1.356 226 W HN -0.104 nan 8.180 nan 0.000 0.443 227 L N 7.760 128.512 121.223 -0.785 0.000 2.381 227 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 227 L C -1.961 174.171 176.870 -1.230 0.000 0.997 227 L CA -2.277 52.064 54.840 -0.831 0.000 0.818 227 L CB 2.043 43.844 42.059 -0.429 0.000 1.310 227 L HN 0.227 nan 8.230 nan 0.000 0.416 228 P HA -0.043 nan 4.420 nan 0.000 0.266 228 P C -0.935 176.209 177.300 -0.261 0.000 1.193 228 P CA -0.268 62.486 63.100 -0.576 0.000 0.770 228 P CB 0.294 31.967 31.700 -0.046 0.000 0.836 229 Q N 1.796 121.445 119.800 -0.251 0.000 2.239 229 Q HA 0.191 4.531 4.340 -0.000 0.000 0.286 229 Q C 1.449 177.178 176.000 -0.452 0.000 1.102 229 Q CA 1.669 57.313 55.803 -0.264 0.000 0.936 229 Q CB -0.337 28.301 28.738 -0.168 0.000 1.127 229 Q HN 0.886 nan 8.270 nan 0.000 0.380 230 G N 2.647 111.088 108.800 -0.598 0.000 2.545 230 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.195 230 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.195 230 G C -0.144 174.396 174.900 -0.600 0.000 1.009 230 G CA -0.718 43.663 45.100 -1.198 0.000 0.703 230 G HN 0.454 nan 8.290 nan 0.000 0.479 231 F N 2.702 122.523 119.950 -0.215 0.000 2.459 231 F HA 0.533 5.060 4.527 -0.000 0.000 0.346 231 F C 1.115 176.937 175.800 0.036 0.000 1.128 231 F CA 0.934 58.932 58.000 -0.004 0.000 1.268 231 F CB 1.586 40.633 39.000 0.078 0.000 1.161 231 F HN 0.356 nan 8.300 nan 0.000 0.583 232 S N 0.833 116.739 115.700 0.344 0.000 2.537 232 S HA 0.312 4.782 4.470 -0.000 0.000 0.270 232 S C -1.058 173.653 174.600 0.187 0.000 1.142 232 S CA -1.246 57.108 58.200 0.256 0.000 0.870 232 S CB 1.550 64.809 63.200 0.098 0.000 1.112 232 S HN 0.664 nan 8.310 nan 0.000 0.466 233 E N 0.554 120.743 120.200 -0.019 0.000 2.414 233 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 233 E C 0.047 176.503 176.600 -0.240 0.000 1.000 233 E CA -0.233 55.892 56.400 -0.458 0.000 0.914 233 E CB 0.759 30.156 29.700 -0.505 0.000 0.948 233 E HN 0.521 nan 8.360 nan 0.000 0.444 234 V N 2.633 122.391 119.914 -0.261 0.000 2.788 234 V HA 0.037 4.157 4.120 -0.000 0.000 0.241 234 V C 0.256 176.270 176.094 -0.133 0.000 1.083 234 V CA 1.091 63.310 62.300 -0.134 0.000 1.103 234 V CB 0.544 32.322 31.823 -0.075 0.000 0.800 234 V HN 0.779 nan 8.190 nan 0.000 0.476 235 S N -1.436 114.161 115.700 -0.171 0.000 2.587 235 S HA 0.642 5.112 4.470 -0.000 0.000 0.269 235 S C -1.035 173.481 174.600 -0.140 0.000 1.154 235 S CA -0.579 57.542 58.200 -0.131 0.000 0.824 235 S CB 2.153 65.312 63.200 -0.069 0.000 1.118 235 S HN 0.093 nan 8.310 nan 0.000 0.462 236 S N 1.100 116.726 115.700 -0.124 0.000 2.542 236 S HA 0.956 5.426 4.470 -0.000 0.000 0.293 236 S C -0.937 173.688 174.600 0.042 0.000 1.089 236 S CA -0.666 57.496 58.200 -0.063 0.000 0.961 236 S CB 1.622 64.580 63.200 -0.403 0.000 1.062 236 S HN 1.432 nan 8.310 nan 0.000 0.483 237 S N 1.325 117.186 115.700 0.269 0.000 2.537 237 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 237 S C -1.184 173.625 174.600 0.348 0.000 1.142 237 S CA -1.055 57.281 58.200 0.226 0.000 0.870 237 S CB 1.655 64.926 63.200 0.118 0.000 1.112 237 S HN 0.716 nan 8.310 nan 0.000 0.466 238 R N 0.393 121.045 120.500 0.253 0.000 2.445 238 R HA 0.782 5.122 4.340 -0.000 0.000 0.308 238 R C -0.465 175.898 176.300 0.105 0.000 0.961 238 R CA -0.312 55.903 56.100 0.192 0.000 0.862 238 R CB 1.185 31.615 30.300 0.217 0.000 1.144 238 R HN 0.963 nan 8.270 nan 0.000 0.447 239 R N 4.407 124.950 120.500 0.072 0.000 2.575 239 R HA 0.437 4.777 4.340 -0.000 0.000 0.293 239 R C -2.833 173.486 176.300 0.032 0.000 0.983 239 R CA -1.925 54.202 56.100 0.046 0.000 0.887 239 R CB 0.838 31.161 30.300 0.039 0.000 1.184 239 R HN 0.560 nan 8.270 nan 0.000 0.445 240 P HA 0.243 nan 4.420 nan 0.000 0.276 240 P C -0.399 176.907 177.300 0.010 0.000 1.243 240 P CA -0.284 62.826 63.100 0.017 0.000 0.768 240 P CB 0.710 32.418 31.700 0.014 0.000 0.856 241 L N 6.036 127.263 121.223 0.007 0.000 2.467 241 L HA 0.149 4.489 4.340 -0.000 0.000 0.270 241 L C -1.192 175.678 176.870 0.000 0.000 1.205 241 L CA -1.508 53.334 54.840 0.003 0.000 0.828 241 L CB -0.089 41.969 42.059 -0.000 0.000 1.101 241 L HN 0.298 nan 8.230 nan 0.000 0.479 242 P HA 0.080 nan 4.420 nan 0.000 0.226 242 P C -0.845 176.453 177.300 -0.004 0.000 1.783 242 P CA -0.138 62.960 63.100 -0.004 0.000 0.980 242 P CB -0.489 31.207 31.700 -0.006 0.000 1.967 243 T N -2.723 111.830 114.554 -0.003 0.000 2.916 243 T HA 0.390 4.740 4.350 -0.000 0.000 0.292 243 T C 1.359 176.058 174.700 -0.002 0.000 1.064 243 T CA -0.909 61.189 62.100 -0.003 0.000 1.011 243 T CB 1.186 70.052 68.868 -0.003 0.000 1.152 243 T HN -0.215 nan 8.240 nan 0.000 0.510 244 M N 1.387 120.985 119.600 -0.003 0.000 2.108 244 M HA 0.007 4.487 4.480 -0.000 0.000 0.261 244 M C 0.325 176.625 176.300 -0.001 0.000 1.066 244 M CA 1.288 56.586 55.300 -0.002 0.000 1.107 244 M CB -1.567 31.032 32.600 -0.002 0.000 1.356 244 M HN 0.827 nan 8.290 nan 0.000 0.406 245 D N -0.359 120.040 120.400 -0.001 0.000 2.350 245 D HA 0.084 4.724 4.640 -0.000 0.000 0.249 245 D C -0.376 175.925 176.300 0.002 0.000 1.119 245 D CA -0.147 53.854 54.000 0.001 0.000 0.886 245 D CB -0.163 40.637 40.800 -0.001 0.000 1.195 245 D HN 0.120 nan 8.370 nan 0.000 0.437 246 N N 1.548 120.251 118.700 0.005 0.000 3.111 246 N HA 0.043 4.783 4.740 -0.000 0.000 0.302 246 N C -0.316 175.200 175.510 0.010 0.000 1.317 246 N CA -0.315 52.739 53.050 0.007 0.000 1.151 246 N CB 0.049 38.541 38.487 0.009 0.000 1.456 246 N HN 0.316 nan 8.380 nan 0.000 0.547 247 M N 2.293 121.897 119.600 0.006 0.000 2.227 247 M HA 0.147 4.627 4.480 -0.000 0.000 0.349 247 M C -2.089 174.217 176.300 0.010 0.000 1.443 247 M CA -1.832 53.472 55.300 0.007 0.000 1.110 247 M CB 0.159 32.759 32.600 0.000 0.000 1.773 247 M HN 0.122 nan 8.290 nan 0.000 0.463 248 P HA 0.293 nan 4.420 nan 0.000 0.274 248 P C -0.882 176.424 177.300 0.010 0.000 1.231 248 P CA -0.287 62.827 63.100 0.024 0.000 0.790 248 P CB 1.270 32.994 31.700 0.041 0.000 0.951 249 I N 0.792 121.367 120.570 0.009 0.000 2.498 249 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 249 I C -0.493 175.612 176.117 -0.020 0.000 1.032 249 I CA -0.823 60.471 61.300 -0.010 0.000 1.073 249 I CB 1.756 39.753 38.000 -0.005 0.000 1.251 249 I HN 0.239 nan 8.210 nan 0.000 0.426 250 E N 5.606 125.757 120.200 -0.082 0.000 2.151 250 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 250 E C -1.160 175.405 176.600 -0.058 0.000 0.936 250 E CA -0.657 55.576 56.400 -0.279 0.000 0.777 250 E CB 1.779 31.088 29.700 -0.651 0.000 1.108 250 E HN 0.498 nan 8.360 nan 0.000 0.401 251 S N 2.751 118.496 115.700 0.075 0.000 2.532 251 S HA 0.465 4.935 4.470 -0.000 0.000 0.299 251 S C -0.392 174.434 174.600 0.377 0.000 1.105 251 S CA -0.881 57.467 58.200 0.247 0.000 1.018 251 S CB 1.429 64.723 63.200 0.158 0.000 1.021 251 S HN 0.347 nan 8.310 nan 0.000 0.483 252 R N 1.444 122.172 120.500 0.380 0.000 2.437 252 R HA 0.452 4.792 4.340 -0.000 0.000 0.310 252 R C -1.293 174.993 176.300 -0.023 0.000 0.955 252 R CA -0.857 55.328 56.100 0.142 0.000 0.851 252 R CB 1.308 31.692 30.300 0.139 0.000 1.161 252 R HN 0.424 nan 8.270 nan 0.000 0.446 253 L N 4.245 125.361 121.223 -0.178 0.000 2.260 253 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 253 L C -1.398 175.222 176.870 -0.418 0.000 1.057 253 L CA -0.134 54.588 54.840 -0.196 0.000 0.811 253 L CB 0.241 42.248 42.059 -0.086 0.000 1.184 253 L HN 0.455 nan 8.230 nan 0.000 0.429 254 Y N 3.154 123.223 120.300 -0.385 0.000 2.446 254 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 254 Y C 0.405 176.243 175.900 -0.103 0.000 1.055 254 Y CA -0.155 57.720 58.100 -0.375 0.000 1.101 254 Y CB 2.196 40.132 38.460 -0.872 0.000 1.221 254 Y HN 0.658 nan 8.280 nan 0.000 0.460 255 S N 0.552 116.476 115.700 0.374 0.000 2.550 255 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 255 S C -1.010 173.751 174.600 0.268 0.000 1.145 255 S CA -0.774 57.679 58.200 0.422 0.000 0.852 255 S CB 1.200 64.517 63.200 0.194 0.000 1.119 255 S HN 0.761 nan 8.310 nan 0.000 0.465 256 D N 0.844 121.192 120.400 -0.087 0.000 2.479 256 D HA 0.320 4.959 4.640 -0.000 0.000 0.218 256 D C 1.233 177.513 176.300 -0.033 0.000 1.177 256 D CA 0.547 54.349 54.000 -0.330 0.000 0.830 256 D CB 0.014 40.234 40.800 -0.966 0.000 1.014 256 D HN 1.258 nan 8.370 nan 0.000 0.503 257 G N 0.122 108.899 108.800 -0.037 0.000 2.213 257 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 257 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 257 G C 0.438 175.205 174.900 -0.223 0.000 0.991 257 G CA 0.482 45.513 45.100 -0.115 0.000 0.629 257 G HN 0.443 nan 8.290 nan 0.000 0.517 258 L N -1.438 119.665 121.223 -0.199 0.000 2.658 258 L HA 0.717 5.057 4.340 -0.000 0.000 0.201 258 L C 0.194 176.893 176.870 -0.285 0.000 1.050 258 L CA 0.293 54.904 54.840 -0.381 0.000 0.893 258 L CB 0.312 42.001 42.059 -0.616 0.000 1.503 258 L HN 0.106 nan 8.230 nan 0.000 0.485 259 F N 0.424 120.532 119.950 0.263 0.000 2.507 259 F HA 0.652 5.179 4.527 -0.000 0.000 0.327 259 F C 0.316 176.428 175.800 0.520 0.000 1.068 259 F CA -0.316 57.929 58.000 0.409 0.000 0.965 259 F CB 1.933 41.235 39.000 0.502 0.000 1.192 259 F HN 0.052 nan 8.300 nan 0.000 0.476 260 S N 1.768 117.897 115.700 0.715 0.000 2.579 260 S HA 0.880 5.350 4.470 -0.000 0.000 0.272 260 S C -1.264 173.671 174.600 0.558 0.000 1.141 260 S CA -0.752 57.797 58.200 0.582 0.000 0.843 260 S CB 2.171 65.576 63.200 0.341 0.000 1.122 260 S HN 0.726 nan 8.310 nan 0.000 0.468 261 F N -1.126 118.970 119.950 0.244 0.000 2.713 261 F HA 0.860 5.387 4.527 -0.000 0.000 0.311 261 F C -0.919 174.987 175.800 0.176 0.000 1.141 261 F CA -0.819 57.273 58.000 0.152 0.000 0.939 261 F CB 1.099 40.124 39.000 0.042 0.000 1.325 261 F HN 0.801 nan 8.300 nan 0.000 0.453 262 S N 0.557 116.399 115.700 0.236 0.000 2.513 262 S HA 0.819 5.289 4.470 -0.000 0.000 0.299 262 S C -1.305 173.472 174.600 0.295 0.000 1.087 262 S CA -0.769 57.527 58.200 0.160 0.000 1.012 262 S CB 1.642 64.922 63.200 0.133 0.000 1.044 262 S HN 0.787 nan 8.310 nan 0.000 0.485 263 V N 2.759 122.864 119.914 0.318 0.000 2.350 263 V HA 0.443 4.563 4.120 -0.000 0.000 0.276 263 V C -0.725 175.483 176.094 0.190 0.000 1.028 263 V CA -0.729 61.745 62.300 0.290 0.000 0.860 263 V CB 0.303 32.378 31.823 0.420 0.000 0.990 263 V HN 0.898 nan 8.190 nan 0.000 0.453 264 N N 3.303 122.021 118.700 0.029 0.000 2.372 264 N HA 0.663 5.403 4.740 -0.000 0.000 0.285 264 N C -0.983 174.404 175.510 -0.205 0.000 1.008 264 N CA -0.393 52.638 53.050 -0.032 0.000 0.880 264 N CB 2.348 40.842 38.487 0.013 0.000 1.239 264 N HN 0.447 nan 8.380 nan 0.000 0.484 265 V N 2.182 121.911 119.914 -0.308 0.000 2.495 265 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 265 V C -0.632 175.352 176.094 -0.183 0.000 1.031 265 V CA -0.772 61.288 62.300 -0.399 0.000 0.871 265 V CB 1.344 32.602 31.823 -0.941 0.000 0.988 265 V HN 0.971 nan 8.190 nan 0.000 0.432 266 N N 2.307 120.929 118.700 -0.130 0.000 2.396 266 N HA 0.449 5.189 4.740 -0.000 0.000 0.275 266 N C -0.789 174.681 175.510 -0.066 0.000 1.218 266 N CA -1.108 51.900 53.050 -0.071 0.000 0.812 266 N CB 1.497 39.955 38.487 -0.050 0.000 1.592 266 N HN 0.538 nan 8.380 nan 0.000 0.480 267 R N 0.913 121.386 120.500 -0.045 0.000 2.502 267 R HA 0.310 4.650 4.340 -0.000 0.000 0.292 267 R C -0.182 176.085 176.300 -0.057 0.000 0.998 267 R CA -0.112 55.957 56.100 -0.051 0.000 1.056 267 R CB 0.041 30.323 30.300 -0.031 0.000 0.939 267 R HN 0.734 nan 8.270 nan 0.000 0.411 268 A N 3.521 126.297 122.820 -0.073 0.000 2.445 268 A HA 0.246 4.566 4.320 -0.000 0.000 0.242 268 A C 0.239 177.793 177.584 -0.050 0.000 1.075 268 A CA 0.199 52.196 52.037 -0.066 0.000 0.777 268 A CB 0.502 19.454 19.000 -0.080 0.000 1.013 268 A HN 0.874 nan 8.150 nan 0.000 0.493 269 T N -1.286 113.243 114.554 -0.041 0.000 2.926 269 T HA 0.634 4.984 4.350 -0.000 0.000 0.289 269 T C -2.312 172.369 174.700 -0.032 0.000 1.054 269 T CA -1.590 60.490 62.100 -0.033 0.000 1.015 269 T CB 1.385 70.238 68.868 -0.026 0.000 1.167 269 T HN 0.241 nan 8.240 nan 0.000 0.526 270 P HA 0.060 nan 4.420 nan 0.000 0.223 270 P C 1.070 178.356 177.300 -0.023 0.000 1.144 270 P CA 0.623 63.708 63.100 -0.025 0.000 0.783 270 P CB 0.026 31.713 31.700 -0.021 0.000 0.771 271 S N -1.875 113.812 115.700 -0.022 0.000 2.575 271 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 271 S C 0.782 175.369 174.600 -0.021 0.000 0.966 271 S CA -0.040 58.148 58.200 -0.019 0.000 0.911 271 S CB -0.254 62.937 63.200 -0.016 0.000 0.780 271 S HN 0.092 nan 8.310 nan 0.000 0.514 272 S N 2.787 118.471 115.700 -0.027 0.000 2.531 272 S HA 0.392 4.862 4.470 -0.000 0.000 0.279 272 S C 0.211 174.793 174.600 -0.029 0.000 1.305 272 S CA -0.095 58.087 58.200 -0.030 0.000 1.058 272 S CB 0.756 63.933 63.200 -0.039 0.000 0.899 272 S HN 0.349 nan 8.310 nan 0.000 0.493 273 T N 1.804 116.342 114.554 -0.026 0.000 2.903 273 T HA 0.325 4.675 4.350 -0.000 0.000 0.299 273 T C -1.018 173.667 174.700 -0.025 0.000 1.093 273 T CA -0.933 61.152 62.100 -0.024 0.000 1.002 273 T CB 1.266 70.123 68.868 -0.019 0.000 1.127 273 T HN 0.367 nan 8.240 nan 0.000 0.488 274 D N 2.640 123.025 120.400 -0.025 0.000 2.425 274 D HA 0.363 5.003 4.640 -0.000 0.000 0.247 274 D C 0.172 176.460 176.300 -0.020 0.000 1.147 274 D CA 0.541 54.526 54.000 -0.025 0.000 0.879 274 D CB 0.450 41.234 40.800 -0.026 0.000 1.179 274 D HN 0.544 nan 8.370 nan 0.000 0.456 275 Q N 1.202 120.991 119.800 -0.019 0.000 2.527 275 Q HA 0.525 4.865 4.340 -0.000 0.000 0.280 275 Q C -1.755 174.237 176.000 -0.013 0.000 0.977 275 Q CA -1.087 54.707 55.803 -0.014 0.000 0.837 275 Q CB 1.321 30.053 28.738 -0.010 0.000 1.454 275 Q HN 0.354 nan 8.270 nan 0.000 0.387 276 M N 2.504 122.099 119.600 -0.009 0.000 2.259 276 M HA 0.546 5.026 4.480 -0.000 0.000 0.304 276 M C -2.270 174.032 176.300 0.003 0.000 1.019 276 M CA -0.715 54.581 55.300 -0.006 0.000 0.922 276 M CB 2.086 34.679 32.600 -0.011 0.000 1.600 276 M HN 0.658 nan 8.290 nan 0.000 0.433 277 L N 4.944 126.173 121.223 0.011 0.000 2.406 277 L HA 0.632 4.972 4.340 -0.000 0.000 0.272 277 L C -1.384 175.504 176.870 0.030 0.000 0.980 277 L CA -0.228 54.624 54.840 0.019 0.000 0.831 277 L CB 1.691 43.763 42.059 0.021 0.000 1.253 277 L HN 0.909 nan 8.230 nan 0.000 0.406 278 R N 1.891 122.411 120.500 0.033 0.000 2.439 278 R HA 0.531 4.871 4.340 -0.000 0.000 0.310 278 R C 0.399 176.723 176.300 0.041 0.000 0.955 278 R CA 0.210 56.339 56.100 0.048 0.000 0.853 278 R CB 1.533 31.868 30.300 0.058 0.000 1.171 278 R HN 0.826 nan 8.270 nan 0.000 0.449 279 T N 0.387 114.970 114.554 0.048 0.000 3.395 279 T HA 0.343 4.693 4.350 -0.000 0.000 0.230 279 T C 1.042 175.763 174.700 0.034 0.000 0.958 279 T CA 0.639 62.764 62.100 0.041 0.000 1.377 279 T CB 0.032 68.930 68.868 0.049 0.000 1.124 279 T HN 0.538 nan 8.240 nan 0.000 0.425 280 G N 1.547 110.374 108.800 0.045 0.000 2.543 280 G HA2 0.299 4.259 3.960 -0.000 0.000 0.202 280 G HA3 0.299 4.259 3.960 -0.000 0.000 0.202 280 G C 1.077 175.992 174.900 0.025 0.000 1.897 280 G CA -0.029 45.087 45.100 0.026 0.000 0.726 280 G HN 0.607 nan 8.290 nan 0.000 0.804 281 R N 0.032 120.577 120.500 0.076 0.000 2.359 281 R HA 0.401 4.741 4.340 -0.000 0.000 0.231 281 R C 0.869 177.286 176.300 0.195 0.000 0.913 281 R CA -0.267 55.918 56.100 0.143 0.000 1.075 281 R CB 0.284 30.696 30.300 0.186 0.000 1.087 281 R HN 0.117 nan 8.270 nan 0.000 0.515 282 R N 1.390 121.977 120.500 0.145 0.000 2.229 282 R HA 0.227 4.567 4.340 -0.000 0.000 0.332 282 R C -1.095 175.274 176.300 0.115 0.000 0.989 282 R CA -0.237 55.945 56.100 0.137 0.000 0.842 282 R CB 1.433 31.801 30.300 0.113 0.000 1.119 282 R HN 0.043 nan 8.270 nan 0.000 0.456 283 T N 3.610 118.231 114.554 0.112 0.000 2.771 283 T HA 0.292 4.642 4.350 -0.000 0.000 0.281 283 T C -0.575 174.159 174.700 0.057 0.000 0.982 283 T CA -0.426 61.718 62.100 0.073 0.000 0.978 283 T CB 1.626 70.522 68.868 0.046 0.000 0.930 283 T HN 0.226 nan 8.240 nan 0.000 0.447 284 V N 3.314 123.254 119.914 0.042 0.000 2.334 284 V HA 0.505 4.625 4.120 -0.000 0.000 0.281 284 V C 0.063 176.165 176.094 0.014 0.000 1.016 284 V CA -0.599 61.722 62.300 0.034 0.000 0.832 284 V CB 1.496 33.340 31.823 0.035 0.000 0.999 284 V HN 0.882 nan 8.190 nan 0.000 0.439 285 S N 3.818 119.520 115.700 0.004 0.000 2.566 285 S HA 0.578 5.048 4.470 -0.000 0.000 0.324 285 S C -0.056 174.535 174.600 -0.015 0.000 1.081 285 S CA -0.412 57.780 58.200 -0.013 0.000 1.105 285 S CB 0.754 63.934 63.200 -0.033 0.000 0.981 285 S HN 0.789 nan 8.310 nan 0.000 0.464 286 T N 3.536 118.080 114.554 -0.017 0.000 2.771 286 T HA 0.619 4.969 4.350 -0.000 0.000 0.281 286 T C -0.358 174.325 174.700 -0.028 0.000 0.982 286 T CA -0.777 61.309 62.100 -0.022 0.000 0.978 286 T CB 1.251 70.107 68.868 -0.020 0.000 0.930 286 T HN 0.615 nan 8.240 nan 0.000 0.447 287 S N 1.205 116.885 115.700 -0.033 0.000 2.536 287 S HA 0.691 5.161 4.470 -0.000 0.000 0.287 287 S C -0.750 173.828 174.600 -0.037 0.000 1.101 287 S CA -0.878 57.303 58.200 -0.032 0.000 0.950 287 S CB 1.402 64.584 63.200 -0.030 0.000 1.056 287 S HN 0.455 nan 8.310 nan 0.000 0.481 288 V N 3.287 123.177 119.914 -0.040 0.000 2.347 288 V HA 0.563 4.683 4.120 -0.000 0.000 0.280 288 V C 0.007 176.068 176.094 -0.056 0.000 1.021 288 V CA -0.487 61.781 62.300 -0.053 0.000 0.847 288 V CB 0.607 32.398 31.823 -0.054 0.000 0.990 288 V HN 0.865 nan 8.190 nan 0.000 0.444 289 R N 3.966 124.423 120.500 -0.073 0.000 2.502 289 R HA 0.456 4.796 4.340 -0.000 0.000 0.300 289 R C -0.595 175.599 176.300 -0.178 0.000 0.984 289 R CA -0.577 55.476 56.100 -0.080 0.000 0.882 289 R CB 1.889 32.182 30.300 -0.011 0.000 1.180 289 R HN 0.940 nan 8.270 nan 0.000 0.444 290 D N 1.232 121.537 120.400 -0.158 0.000 3.935 290 D HA -0.281 4.358 4.640 -0.000 0.000 0.149 290 D C 0.093 176.277 176.300 -0.193 0.000 0.932 290 D CA 0.889 54.768 54.000 -0.201 0.000 1.083 290 D CB -0.442 40.160 40.800 -0.331 0.000 0.549 290 D HN 0.481 nan 8.370 nan 0.000 0.577 291 N N 1.328 119.878 118.700 -0.250 0.000 2.238 291 N HA 0.439 5.179 4.740 -0.000 0.000 0.222 291 N C -0.954 174.438 175.510 -0.198 0.000 1.133 291 N CA 0.645 53.585 53.050 -0.183 0.000 0.854 291 N CB 0.569 38.968 38.487 -0.146 0.000 1.041 291 N HN 0.505 nan 8.380 nan 0.000 0.510 292 A N -0.097 122.568 122.820 -0.259 0.000 2.337 292 A HA 0.510 4.830 4.320 -0.000 0.000 0.329 292 A C -0.512 176.993 177.584 -0.131 0.000 1.146 292 A CA -0.652 51.257 52.037 -0.214 0.000 0.800 292 A CB 1.015 19.825 19.000 -0.317 0.000 1.220 292 A HN 0.288 nan 8.150 nan 0.000 0.472 293 E N 2.147 122.285 120.200 -0.103 0.000 2.081 293 E HA 0.506 4.856 4.350 -0.000 0.000 0.276 293 E C -1.346 175.197 176.600 -0.095 0.000 0.950 293 E CA -0.264 56.087 56.400 -0.082 0.000 0.776 293 E CB 0.486 30.146 29.700 -0.067 0.000 1.094 293 E HN 0.558 nan 8.360 nan 0.000 0.402 294 I N 3.905 124.426 120.570 -0.081 0.000 2.321 294 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 294 I C 0.031 176.107 176.117 -0.068 0.000 0.998 294 I CA -0.389 60.848 61.300 -0.104 0.000 1.227 294 I CB 1.885 39.839 38.000 -0.077 0.000 1.368 294 I HN 0.365 nan 8.210 nan 0.000 0.466 295 T N 7.157 121.674 114.554 -0.062 0.000 2.840 295 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 295 T C -0.610 174.101 174.700 0.018 0.000 0.991 295 T CA -0.636 61.452 62.100 -0.020 0.000 0.964 295 T CB 0.528 69.388 68.868 -0.012 0.000 0.954 295 T HN 0.263 nan 8.240 nan 0.000 0.438 296 I N 5.420 126.010 120.570 0.032 0.000 2.336 296 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 296 I C -0.302 175.872 176.117 0.094 0.000 0.991 296 I CA -0.950 60.402 61.300 0.087 0.000 1.227 296 I CB 1.210 39.226 38.000 0.026 0.000 1.366 296 I HN 0.413 nan 8.210 nan 0.000 0.466 297 V N 5.186 125.197 119.914 0.162 0.000 2.525 297 V HA 0.948 5.068 4.120 -0.000 0.000 0.299 297 V C 0.326 176.551 176.094 0.218 0.000 1.034 297 V CA -0.229 62.160 62.300 0.147 0.000 0.863 297 V CB 1.496 33.392 31.823 0.122 0.000 0.999 297 V HN 1.125 nan 8.190 nan 0.000 0.423 298 G N 3.885 112.800 108.800 0.193 0.000 2.343 298 G HA2 0.254 4.214 3.960 -0.000 0.000 0.289 298 G HA3 0.254 4.214 3.960 -0.000 0.000 0.289 298 G C -1.230 173.793 174.900 0.204 0.000 1.295 298 G CA -0.862 44.391 45.100 0.254 0.000 0.869 298 G HN 0.541 nan 8.290 nan 0.000 0.522 299 E N 0.447 120.808 120.200 0.268 0.000 1.802 299 E HA 0.489 4.839 4.350 -0.000 0.000 0.265 299 E C -0.408 176.144 176.600 -0.080 0.000 1.168 299 E CA 0.206 56.753 56.400 0.246 0.000 1.033 299 E CB 0.283 30.255 29.700 0.454 0.000 1.095 299 E HN 0.320 nan 8.360 nan 0.000 0.436 300 L N 3.154 124.237 121.223 -0.234 0.000 2.482 300 L HA 0.406 4.746 4.340 -0.000 0.000 0.263 300 L C -2.424 174.072 176.870 -0.623 0.000 0.957 300 L CA -2.744 51.749 54.840 -0.578 0.000 0.836 300 L CB 2.549 44.336 42.059 -0.454 0.000 1.324 300 L HN 0.196 nan 8.230 nan 0.000 0.406 301 P HA 0.045 nan 4.420 nan 0.000 0.264 301 P C -2.260 174.928 177.300 -0.185 0.000 1.183 301 P CA -0.915 61.966 63.100 -0.364 0.000 0.763 301 P CB 0.202 31.730 31.700 -0.286 0.000 0.807 302 P HA -0.270 nan 4.420 nan 0.000 0.219 302 P C 1.746 178.993 177.300 -0.089 0.000 1.161 302 P CA 1.798 64.863 63.100 -0.059 0.000 0.909 302 P CB -0.213 31.477 31.700 -0.017 0.000 0.793 303 Q N -0.938 118.811 119.800 -0.085 0.000 2.062 303 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 303 Q C 1.827 177.748 176.000 -0.131 0.000 0.996 303 Q CA 2.932 58.674 55.803 -0.102 0.000 0.859 303 Q CB -0.740 27.944 28.738 -0.089 0.000 0.920 303 Q HN 0.212 nan 8.270 nan 0.000 0.415 304 T N 0.655 115.126 114.554 -0.138 0.000 2.777 304 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 304 T C 1.827 176.439 174.700 -0.147 0.000 1.040 304 T CA 1.252 63.286 62.100 -0.112 0.000 1.141 304 T CB -0.436 68.353 68.868 -0.131 0.000 0.868 304 T HN 0.493 nan 8.240 nan 0.000 0.444 305 A N 1.592 124.286 122.820 -0.209 0.000 1.883 305 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 305 A C 2.400 179.904 177.584 -0.133 0.000 1.186 305 A CA 2.257 54.164 52.037 -0.216 0.000 0.624 305 A CB -0.823 18.075 19.000 -0.171 0.000 0.822 305 A HN 0.373 nan 8.150 nan 0.000 0.444 306 K N -0.517 119.816 120.400 -0.112 0.000 2.025 306 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 306 K C 2.347 178.886 176.600 -0.103 0.000 1.049 306 K CA 1.584 57.816 56.287 -0.093 0.000 0.933 306 K CB -0.586 31.861 32.500 -0.089 0.000 0.714 306 K HN 0.660 nan 8.250 nan 0.000 0.438 307 R N -0.047 120.364 120.500 -0.148 0.000 2.105 307 R HA -0.036 4.304 4.340 -0.000 0.000 0.239 307 R C 2.293 178.541 176.300 -0.086 0.000 1.135 307 R CA 2.090 58.053 56.100 -0.229 0.000 0.967 307 R CB -0.396 29.616 30.300 -0.480 0.000 0.861 307 R HN 0.450 nan 8.270 nan 0.000 0.442 308 I N 0.190 120.777 120.570 0.029 0.000 2.193 308 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 308 I C 2.579 178.718 176.117 0.036 0.000 1.084 308 I CA 1.118 62.481 61.300 0.104 0.000 1.365 308 I CB -0.549 37.445 38.000 -0.009 0.000 1.064 308 I HN 0.246 nan 8.210 nan 0.000 0.410 309 A N 1.406 124.219 122.820 -0.011 0.000 1.903 309 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 309 A C 1.924 179.508 177.584 -0.000 0.000 1.191 309 A CA 2.208 54.236 52.037 -0.015 0.000 0.638 309 A CB -0.931 18.050 19.000 -0.031 0.000 0.823 309 A HN 0.693 nan 8.150 nan 0.000 0.451 310 E N -1.170 119.021 120.200 -0.015 0.000 2.311 310 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 310 E C -0.067 176.534 176.600 0.002 0.000 1.115 310 E CA -0.125 56.270 56.400 -0.008 0.000 1.140 310 E CB -0.225 29.452 29.700 -0.038 0.000 1.204 310 E HN 0.549 nan 8.360 nan 0.000 0.446 311 N N 0.744 119.462 118.700 0.031 0.000 2.167 311 N HA 0.194 4.934 4.740 -0.000 0.000 0.234 311 N C -0.390 175.158 175.510 0.065 0.000 1.312 311 N CA -0.202 52.883 53.050 0.058 0.000 0.861 311 N CB 0.880 39.427 38.487 0.100 0.000 1.217 311 N HN 0.207 nan 8.380 nan 0.000 0.504 312 I N 1.943 122.532 120.570 0.032 0.000 2.556 312 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 312 I C 0.774 176.846 176.117 -0.075 0.000 1.114 312 I CA 0.370 61.637 61.300 -0.055 0.000 1.418 312 I CB 0.578 38.455 38.000 -0.205 0.000 1.394 312 I HN -0.212 nan 8.210 nan 0.000 0.552 313 K N 6.744 127.099 120.400 -0.075 0.000 2.156 313 K HA 0.448 4.768 4.320 -0.000 0.000 0.271 313 K C -1.015 175.514 176.600 -0.118 0.000 0.995 313 K CA -0.417 55.872 56.287 0.005 0.000 0.890 313 K CB 0.895 33.426 32.500 0.052 0.000 1.073 313 K HN 0.268 nan 8.250 nan 0.000 0.454 314 F N 1.271 121.301 119.950 0.133 0.000 2.456 314 F HA 0.501 5.028 4.527 -0.000 0.000 0.364 314 F C 1.232 177.107 175.800 0.125 0.000 1.092 314 F CA 0.626 58.720 58.000 0.156 0.000 1.125 314 F CB 0.528 39.593 39.000 0.107 0.000 1.543 314 F HN 0.878 nan 8.300 nan 0.000 0.504 315 G N 0.000 109.010 108.800 0.351 0.000 5.446 315 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 315 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 315 G CA 0.000 45.223 45.100 0.205 0.000 0.502 315 G HN 0.000 nan 8.290 nan 0.000 0.925