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 1vlp_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEPVIKSLLD TDXYKITXHA AVFTNFPDVT VTYKYTNRSS QLTFNKEAIN DATA SEQUENCE WLKEQFSYLG NLRFTEEEIE YLKQEIPYLP SAYIKYISSS NYKLHPEEQI DATA SEQUENCE SFTSEEIEGK PTHYKLKILV SGSWKDTILY EIPLLSLISE AYFKFVDIDW DATA SEQUENCE DYENQLEQAE KKAETLFDNG IRFSEFGTRR RRSLKAQDLI XQGIXKAVNG DATA SEQUENCE NPDRNKSLLL GTSNILFAKK YGVKPIGTVA HEWVXGVASI SEDYLHANKN DATA SEQUENCE AXDCWINTFG AKNAGLALTD TFGTDDFLKS FRPPYSDAYV GVRQDSGDPV DATA SEQUENCE EYTKKISHHY HDVLKLPKFS KIICYSDSLN VEKAITYSHA AKENGXLATF DATA SEQUENCE GIGTNFTNDF RKKSEPQVKS EPLNIVIKLL EVNGNHAIKI SDNLGKNXGD DATA SEQUENCE PATVKRVKEE LGYTERSW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.708 174.600 0.180 0.000 1.055 2 S CA 0.000 58.351 58.200 0.252 0.000 1.107 2 S CB 0.000 63.384 63.200 0.307 0.000 0.593 3 E N 0.675 120.954 120.200 0.132 0.000 2.338 3 E HA 0.598 4.947 4.350 -0.001 0.000 0.272 3 E C -2.918 173.679 176.600 -0.005 0.000 1.029 3 E CA -1.985 54.416 56.400 0.003 0.000 0.872 3 E CB -0.857 28.865 29.700 0.038 0.000 1.015 3 E HN 0.619 nan 8.360 nan 0.000 0.417 4 P HA 0.033 nan 4.420 nan 0.000 0.263 4 P C 0.661 177.974 177.300 0.022 0.000 1.195 4 P CA -0.239 62.797 63.100 -0.107 0.000 0.762 4 P CB 1.231 32.766 31.700 -0.276 0.000 0.799 5 V N 4.421 124.392 119.914 0.095 0.000 2.379 5 V HA -0.073 4.047 4.120 -0.001 0.000 0.243 5 V C 1.258 177.406 176.094 0.091 0.000 1.035 5 V CA 1.256 63.646 62.300 0.151 0.000 1.035 5 V CB -0.389 31.601 31.823 0.277 0.000 0.673 5 V HN 0.448 nan 8.190 nan 0.000 0.457 6 I N 1.968 122.579 120.570 0.068 0.000 2.363 6 I HA 0.185 4.355 4.170 -0.001 0.000 0.292 6 I C 0.948 177.049 176.117 -0.026 0.000 1.075 6 I CA 0.295 61.611 61.300 0.027 0.000 1.333 6 I CB 0.803 38.820 38.000 0.029 0.000 1.415 6 I HN 0.244 nan 8.210 nan 0.000 0.502 7 K N 3.072 123.440 120.400 -0.053 0.000 2.367 7 K HA 0.167 4.487 4.320 -0.001 0.000 0.194 7 K C 0.474 177.010 176.600 -0.107 0.000 1.027 7 K CA 0.190 56.429 56.287 -0.080 0.000 1.075 7 K CB 0.731 33.183 32.500 -0.079 0.000 0.845 7 K HN 0.538 nan 8.250 nan 0.000 0.529 8 S N -0.109 115.519 115.700 -0.120 0.000 2.537 8 S HA 0.339 4.808 4.470 -0.001 0.000 0.270 8 S C 0.458 174.951 174.600 -0.179 0.000 1.142 8 S CA -0.650 57.461 58.200 -0.149 0.000 0.870 8 S CB 0.906 64.028 63.200 -0.130 0.000 1.112 8 S HN 0.055 nan 8.310 nan 0.000 0.466 9 L N 3.659 124.704 121.223 -0.295 0.000 2.450 9 L HA 0.033 4.373 4.340 -0.001 0.000 0.224 9 L C 1.584 178.379 176.870 -0.126 0.000 1.149 9 L CA 0.832 55.453 54.840 -0.365 0.000 0.816 9 L CB -0.342 41.138 42.059 -0.966 0.000 0.932 9 L HN 0.659 nan 8.230 nan 0.000 0.449 10 L N -0.929 120.266 121.223 -0.046 0.000 2.492 10 L HA -0.015 4.324 4.340 -0.001 0.000 0.223 10 L C 0.673 177.537 176.870 -0.011 0.000 1.132 10 L CA 0.093 54.956 54.840 0.038 0.000 0.850 10 L CB -0.305 41.778 42.059 0.039 0.000 0.966 10 L HN 0.120 nan 8.230 nan 0.000 0.454 11 D N 1.255 121.620 120.400 -0.058 0.000 2.545 11 D HA 0.117 4.756 4.640 -0.001 0.000 0.227 11 D C -0.055 176.251 176.300 0.010 0.000 1.150 11 D CA 0.524 54.495 54.000 -0.048 0.000 1.046 11 D CB 0.122 40.879 40.800 -0.072 0.000 1.098 11 D HN -0.023 nan 8.370 nan 0.000 0.502 12 T N 1.191 115.773 114.554 0.045 0.000 2.722 12 T HA 0.125 4.475 4.350 -0.001 0.000 0.314 12 T C -1.129 173.621 174.700 0.083 0.000 1.675 12 T CA -0.843 61.284 62.100 0.045 0.000 1.003 12 T CB 0.908 69.770 68.868 -0.011 0.000 1.602 12 T HN 0.013 nan 8.240 nan 0.000 0.496 16 K N 1.453 121.582 120.400 -0.451 0.000 2.097 16 K HA 0.018 4.338 4.320 -0.001 0.000 0.205 16 K C 1.612 178.232 176.600 0.034 0.000 1.050 16 K CA 1.664 57.798 56.287 -0.255 0.000 0.938 16 K CB 0.051 32.368 32.500 -0.306 0.000 0.718 16 K HN 0.383 nan 8.250 nan 0.000 0.442 17 I N 1.502 122.110 120.570 0.064 0.000 2.286 17 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 17 I C 1.709 177.844 176.117 0.029 0.000 1.104 17 I CA 0.848 62.234 61.300 0.142 0.000 1.397 17 I CB -1.554 36.530 38.000 0.139 0.000 1.072 17 I HN 0.202 nan 8.210 nan 0.000 0.417 21 A N 1.760 124.257 122.820 -0.539 0.000 1.902 21 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 21 A C 2.313 179.692 177.584 -0.341 0.000 1.181 21 A CA 2.157 53.703 52.037 -0.819 0.000 0.623 21 A CB -0.896 17.596 19.000 -0.848 0.000 0.818 21 A HN 0.506 nan 8.150 nan 0.000 0.443 22 A N -0.843 121.800 122.820 -0.295 0.000 1.929 22 A HA 0.093 4.413 4.320 -0.001 0.000 0.216 22 A C 2.223 179.772 177.584 -0.059 0.000 1.176 22 A CA 1.583 53.363 52.037 -0.429 0.000 0.628 22 A CB -0.761 17.764 19.000 -0.791 0.000 0.816 22 A HN 0.345 nan 8.150 nan 0.000 0.444 23 V N -1.101 118.839 119.914 0.044 0.000 2.307 23 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 23 V C 2.274 178.424 176.094 0.094 0.000 1.045 23 V CA 2.034 64.386 62.300 0.087 0.000 1.024 23 V CB -0.922 30.741 31.823 -0.267 0.000 0.651 23 V HN 0.659 nan 8.190 nan 0.000 0.449 24 F N 1.494 121.393 119.950 -0.085 0.000 2.126 24 F HA -0.230 4.297 4.527 -0.001 0.000 0.299 24 F C 2.361 178.058 175.800 -0.171 0.000 1.096 24 F CA 2.372 60.277 58.000 -0.159 0.000 1.255 24 F CB -0.625 38.214 39.000 -0.269 0.000 0.997 24 F HN 0.124 nan 8.300 nan 0.000 0.479 25 T N 0.631 115.039 114.554 -0.242 0.000 2.777 25 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 25 T C 1.659 176.127 174.700 -0.387 0.000 1.040 25 T CA 1.649 63.532 62.100 -0.360 0.000 1.141 25 T CB -0.211 68.486 68.868 -0.285 0.000 0.868 25 T HN 0.374 nan 8.240 nan 0.000 0.444 26 N N -0.276 118.192 118.700 -0.387 0.000 2.482 26 N HA 0.115 4.855 4.740 -0.001 0.000 0.179 26 N C -0.290 174.742 175.510 -0.795 0.000 1.039 26 N CA 0.572 53.216 53.050 -0.678 0.000 0.884 26 N CB 0.484 38.410 38.487 -0.935 0.000 1.113 26 N HN 0.313 nan 8.380 nan 0.000 0.440 27 F N 1.201 121.195 119.950 0.074 0.000 2.623 27 F HA 0.386 4.912 4.527 -0.001 0.000 0.361 27 F C -1.753 174.132 175.800 0.142 0.000 1.469 27 F CA -2.065 56.026 58.000 0.151 0.000 1.126 27 F CB 1.069 40.269 39.000 0.333 0.000 1.221 27 F HN -0.103 nan 8.300 nan 0.000 0.536 28 P HA -0.102 nan 4.420 nan 0.000 0.222 28 P C 0.443 177.837 177.300 0.157 0.000 1.147 28 P CA 1.454 64.593 63.100 0.065 0.000 0.790 28 P CB 0.528 32.143 31.700 -0.142 0.000 0.780 29 D N -0.888 119.616 120.400 0.172 0.000 2.407 29 D HA 0.074 4.713 4.640 -0.001 0.000 0.208 29 D C 0.475 176.885 176.300 0.183 0.000 1.083 29 D CA 0.012 54.106 54.000 0.156 0.000 0.844 29 D CB 0.675 41.538 40.800 0.105 0.000 0.967 29 D HN 0.009 nan 8.370 nan 0.000 0.506 30 V N 2.379 122.449 119.914 0.259 0.000 2.585 30 V HA 0.081 4.201 4.120 -0.001 0.000 0.296 30 V C 0.992 177.204 176.094 0.196 0.000 1.035 30 V CA 0.217 62.643 62.300 0.209 0.000 1.084 30 V CB 0.991 32.967 31.823 0.255 0.000 0.953 30 V HN 0.198 nan 8.190 nan 0.000 0.483 31 T N 2.796 117.397 114.554 0.078 0.000 2.929 31 T HA 0.814 5.164 4.350 -0.001 0.000 0.284 31 T C -0.525 174.139 174.700 -0.061 0.000 1.014 31 T CA -0.527 61.610 62.100 0.063 0.000 1.051 31 T CB 1.782 70.679 68.868 0.048 0.000 1.028 31 T HN 0.951 nan 8.240 nan 0.000 0.485 32 V N -1.277 118.609 119.914 -0.046 0.000 3.159 32 V HA 0.903 5.022 4.120 -0.001 0.000 0.308 32 V C -0.768 175.278 176.094 -0.081 0.000 1.190 32 V CA -0.851 61.332 62.300 -0.195 0.000 1.037 32 V CB 1.800 33.369 31.823 -0.424 0.000 1.060 32 V HN 1.077 nan 8.190 nan 0.000 0.437 33 T N 2.254 116.715 114.554 -0.155 0.000 2.861 33 T HA 0.727 5.076 4.350 -0.001 0.000 0.287 33 T C -1.426 173.203 174.700 -0.118 0.000 1.003 33 T CA -0.109 61.964 62.100 -0.045 0.000 0.977 33 T CB 1.204 70.058 68.868 -0.024 0.000 0.996 33 T HN 0.651 nan 8.240 nan 0.000 0.448 34 Y N 1.525 121.847 120.300 0.037 0.000 2.457 34 Y HA 0.655 5.204 4.550 -0.001 0.000 0.333 34 Y C 0.404 176.337 175.900 0.055 0.000 1.119 34 Y CA -0.934 57.203 58.100 0.060 0.000 1.143 34 Y CB 1.657 40.175 38.460 0.096 0.000 1.230 34 Y HN 0.408 nan 8.280 nan 0.000 0.469 35 K N 2.095 122.634 120.400 0.232 0.000 2.443 35 K HA 0.303 4.623 4.320 -0.001 0.000 0.252 35 K C -1.775 174.943 176.600 0.196 0.000 0.933 35 K CA -0.852 55.541 56.287 0.177 0.000 0.792 35 K CB 1.270 33.841 32.500 0.118 0.000 1.185 35 K HN 0.695 nan 8.250 nan 0.000 0.425 36 Y N 2.426 122.766 120.300 0.067 0.000 2.425 36 Y HA 0.221 4.771 4.550 -0.001 0.000 0.331 36 Y C -0.926 175.009 175.900 0.059 0.000 1.157 36 Y CA 0.807 58.938 58.100 0.053 0.000 1.372 36 Y CB 1.109 39.584 38.460 0.025 0.000 1.253 36 Y HN 0.498 nan 8.280 nan 0.000 0.536 37 T N 6.431 120.653 114.554 -0.553 0.000 2.928 37 T HA 0.150 4.499 4.350 -0.001 0.000 0.296 37 T C -1.350 172.921 174.700 -0.714 0.000 1.000 37 T CA -0.947 60.854 62.100 -0.499 0.000 0.989 37 T CB 0.707 69.461 68.868 -0.190 0.000 1.005 37 T HN 0.590 nan 8.240 nan 0.000 0.442 38 N N 1.839 120.205 118.700 -0.556 0.000 2.500 38 N HA 0.227 4.966 4.740 -0.001 0.000 0.236 38 N C 0.940 176.373 175.510 -0.129 0.000 1.022 38 N CA -0.691 52.191 53.050 -0.281 0.000 0.935 38 N CB 0.697 39.163 38.487 -0.035 0.000 1.147 38 N HN 0.435 nan 8.380 nan 0.000 0.512 39 R N 0.630 121.062 120.500 -0.114 0.000 2.193 39 R HA 0.025 4.365 4.340 -0.001 0.000 0.213 39 R C 0.464 176.734 176.300 -0.051 0.000 1.055 39 R CA 0.742 56.799 56.100 -0.071 0.000 0.995 39 R CB 0.058 30.319 30.300 -0.064 0.000 0.893 39 R HN 0.520 nan 8.270 nan 0.000 0.459 40 S N 0.632 116.299 115.700 -0.056 0.000 3.940 40 S HA 0.084 4.553 4.470 -0.001 0.000 0.210 40 S C 0.885 175.461 174.600 -0.040 0.000 1.419 40 S CA -0.488 57.680 58.200 -0.053 0.000 0.912 40 S CB 0.861 64.014 63.200 -0.078 0.000 1.489 40 S HN 0.193 nan 8.310 nan 0.000 0.469 41 S N 1.118 116.807 115.700 -0.018 0.000 2.561 41 S HA -0.033 4.437 4.470 -0.001 0.000 0.225 41 S C 1.514 176.120 174.600 0.011 0.000 0.977 41 S CA -0.114 58.092 58.200 0.011 0.000 0.926 41 S CB -0.246 62.963 63.200 0.014 0.000 0.769 41 S HN 0.549 nan 8.310 nan 0.000 0.533 42 Q N 0.843 120.636 119.800 -0.012 0.000 2.436 42 Q HA 0.259 4.598 4.340 -0.001 0.000 0.209 42 Q C 0.285 176.271 176.000 -0.024 0.000 0.965 42 Q CA 0.377 56.169 55.803 -0.019 0.000 0.910 42 Q CB -0.260 28.464 28.738 -0.024 0.000 0.980 42 Q HN 0.610 nan 8.270 nan 0.000 0.491 43 L N 1.755 122.953 121.223 -0.041 0.000 2.276 43 L HA 0.286 4.626 4.340 -0.001 0.000 0.286 43 L C 0.448 177.303 176.870 -0.025 0.000 1.061 43 L CA -0.326 54.467 54.840 -0.077 0.000 0.807 43 L CB 1.091 42.969 42.059 -0.302 0.000 1.177 43 L HN -0.036 nan 8.230 nan 0.000 0.429 44 T N -0.971 113.619 114.554 0.059 0.000 2.887 44 T HA 0.686 5.035 4.350 -0.001 0.000 0.292 44 T C -0.607 174.152 174.700 0.098 0.000 1.087 44 T CA -0.652 61.551 62.100 0.171 0.000 1.009 44 T CB 1.742 70.735 68.868 0.208 0.000 1.203 44 T HN 0.107 nan 8.240 nan 0.000 0.518 45 F N 1.548 121.696 119.950 0.329 0.000 2.541 45 F HA 0.658 5.185 4.527 -0.001 0.000 0.331 45 F C 0.596 176.567 175.800 0.285 0.000 1.057 45 F CA -0.675 57.500 58.000 0.292 0.000 0.975 45 F CB 1.774 40.927 39.000 0.255 0.000 1.246 45 F HN 0.904 nan 8.300 nan 0.000 0.484 46 N N -0.612 118.294 118.700 0.344 0.000 2.453 46 N HA 0.355 5.094 4.740 -0.001 0.000 0.290 46 N C -0.087 175.438 175.510 0.025 0.000 1.250 46 N CA -0.912 52.259 53.050 0.201 0.000 0.815 46 N CB 1.027 39.566 38.487 0.088 0.000 1.381 46 N HN 0.412 nan 8.380 nan 0.000 0.510 47 K N -0.557 119.788 120.400 -0.092 0.000 2.063 47 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 47 K C 2.012 178.493 176.600 -0.198 0.000 1.048 47 K CA 2.295 58.442 56.287 -0.233 0.000 0.928 47 K CB -0.440 31.953 32.500 -0.179 0.000 0.713 47 K HN 0.770 nan 8.250 nan 0.000 0.442 48 E N 1.149 121.241 120.200 -0.180 0.000 2.051 48 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 48 E C 2.013 178.253 176.600 -0.600 0.000 0.991 48 E CA 1.464 57.662 56.400 -0.337 0.000 0.799 48 E CB -0.848 28.688 29.700 -0.273 0.000 0.748 48 E HN 0.444 nan 8.360 nan 0.000 0.449 49 A N 0.476 123.058 122.820 -0.397 0.000 1.883 49 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 49 A C 2.540 180.111 177.584 -0.022 0.000 1.186 49 A CA 1.719 53.651 52.037 -0.175 0.000 0.624 49 A CB -0.488 18.693 19.000 0.301 0.000 0.822 49 A HN 0.524 nan 8.150 nan 0.000 0.444 50 I N 0.014 120.562 120.570 -0.037 0.000 2.179 50 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 50 I C 2.154 178.213 176.117 -0.096 0.000 1.088 50 I CA 1.271 62.542 61.300 -0.049 0.000 1.357 50 I CB -0.469 37.414 38.000 -0.195 0.000 1.051 50 I HN 0.297 nan 8.210 nan 0.000 0.409 51 N N -0.018 118.586 118.700 -0.159 0.000 2.120 51 N HA -0.244 4.496 4.740 -0.001 0.000 0.188 51 N C 1.494 176.941 175.510 -0.104 0.000 1.024 51 N CA 1.313 54.272 53.050 -0.151 0.000 0.852 51 N CB -0.520 37.874 38.487 -0.155 0.000 1.003 51 N HN 0.486 nan 8.380 nan 0.000 0.424 52 W N 1.727 122.836 121.300 -0.319 0.000 2.358 52 W HA 0.013 4.672 4.660 -0.001 0.000 0.303 52 W C 1.921 178.298 176.519 -0.238 0.000 1.208 52 W CA 0.834 58.035 57.345 -0.240 0.000 1.274 52 W CB -0.316 28.985 29.460 -0.266 0.000 1.138 52 W HN -0.025 nan 8.180 nan 0.000 0.515 53 L N 0.487 121.697 121.223 -0.022 0.000 2.046 53 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 53 L C 2.756 179.126 176.870 -0.834 0.000 1.077 53 L CA 1.817 56.337 54.840 -0.534 0.000 0.747 53 L CB -1.347 40.347 42.059 -0.607 0.000 0.896 53 L HN -0.214 nan 8.230 nan 0.000 0.432 54 K N 0.171 120.360 120.400 -0.352 0.000 2.074 54 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 54 K C 1.858 178.244 176.600 -0.357 0.000 1.048 54 K CA 1.881 58.029 56.287 -0.231 0.000 0.926 54 K CB -0.316 32.098 32.500 -0.142 0.000 0.713 54 K HN 0.519 nan 8.250 nan 0.000 0.444 55 E N -0.353 119.558 120.200 -0.483 0.000 2.031 55 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 55 E C 2.560 178.478 176.600 -1.138 0.000 0.994 55 E CA 1.411 57.349 56.400 -0.770 0.000 0.800 55 E CB -0.117 29.185 29.700 -0.664 0.000 0.752 55 E HN 0.400 nan 8.360 nan 0.000 0.447 56 Q N -0.081 119.196 119.800 -0.872 0.000 2.084 56 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 56 Q C 2.154 178.071 176.000 -0.140 0.000 0.978 56 Q CA 1.099 56.563 55.803 -0.565 0.000 0.844 56 Q CB -0.273 28.023 28.738 -0.737 0.000 0.898 56 Q HN 0.298 nan 8.270 nan 0.000 0.426 57 F N 1.254 121.037 119.950 -0.279 0.000 2.171 57 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 57 F C 2.748 178.479 175.800 -0.115 0.000 1.090 57 F CA 1.181 59.090 58.000 -0.151 0.000 1.293 57 F CB -1.479 37.436 39.000 -0.142 0.000 1.013 57 F HN 0.117 nan 8.300 nan 0.000 0.486 58 S N -0.199 115.491 115.700 -0.016 0.000 2.368 58 S HA -0.245 4.225 4.470 -0.001 0.000 0.225 58 S C 2.001 176.615 174.600 0.024 0.000 1.030 58 S CA 1.116 59.287 58.200 -0.049 0.000 0.999 58 S CB -1.216 61.886 63.200 -0.162 0.000 0.844 58 S HN 0.296 nan 8.310 nan 0.000 0.459 59 Y N 2.251 122.538 120.300 -0.021 0.000 2.315 59 Y HA 0.118 4.668 4.550 -0.001 0.000 0.288 59 Y C 2.192 178.063 175.900 -0.048 0.000 1.154 59 Y CA -0.188 57.883 58.100 -0.049 0.000 1.229 59 Y CB -0.987 37.424 38.460 -0.082 0.000 0.980 59 Y HN 0.267 nan 8.280 nan 0.000 0.540 60 L N -1.113 120.184 121.223 0.123 0.000 2.187 60 L HA -0.166 4.173 4.340 -0.001 0.000 0.213 60 L C 2.497 179.347 176.870 -0.034 0.000 1.100 60 L CA 1.278 56.137 54.840 0.031 0.000 0.765 60 L CB -0.976 41.116 42.059 0.055 0.000 0.904 60 L HN 0.274 nan 8.230 nan 0.000 0.437 61 G N -0.568 108.230 108.800 -0.003 0.000 2.679 61 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.212 61 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.212 61 G C 1.233 176.083 174.900 -0.084 0.000 1.137 61 G CA 0.221 45.281 45.100 -0.067 0.000 0.787 61 G HN 0.344 nan 8.290 nan 0.000 0.534 62 N N -0.044 118.630 118.700 -0.043 0.000 2.373 62 N HA 0.126 4.865 4.740 -0.001 0.000 0.181 62 N C 0.673 176.128 175.510 -0.093 0.000 1.082 62 N CA -0.062 52.955 53.050 -0.055 0.000 0.885 62 N CB 0.354 38.826 38.487 -0.026 0.000 0.977 62 N HN 0.256 nan 8.380 nan 0.000 0.462 63 L N 1.689 122.839 121.223 -0.121 0.000 2.426 63 L HA 0.214 4.553 4.340 -0.001 0.000 0.271 63 L C 0.449 177.208 176.870 -0.185 0.000 1.169 63 L CA 0.044 54.787 54.840 -0.162 0.000 0.836 63 L CB 0.502 42.439 42.059 -0.203 0.000 1.112 63 L HN -0.121 nan 8.230 nan 0.000 0.465 64 R N 2.197 122.595 120.500 -0.169 0.000 2.740 64 R HA 0.437 4.777 4.340 -0.001 0.000 0.273 64 R C -1.150 175.068 176.300 -0.136 0.000 0.998 64 R CA -0.967 55.059 56.100 -0.122 0.000 0.900 64 R CB 1.506 31.780 30.300 -0.043 0.000 1.223 64 R HN 0.202 nan 8.270 nan 0.000 0.466 65 F N 1.170 121.114 119.950 -0.011 0.000 2.471 65 F HA 0.110 4.636 4.527 -0.001 0.000 0.353 65 F C 1.670 177.437 175.800 -0.054 0.000 1.113 65 F CA 0.518 58.487 58.000 -0.052 0.000 1.262 65 F CB 0.672 39.608 39.000 -0.107 0.000 1.146 65 F HN 0.426 nan 8.300 nan 0.000 0.578 66 T N -0.965 113.677 114.554 0.146 0.000 2.927 66 T HA 0.211 4.560 4.350 -0.001 0.000 0.281 66 T C 1.034 175.765 174.700 0.051 0.000 0.998 66 T CA -0.681 61.457 62.100 0.063 0.000 1.019 66 T CB 1.413 70.295 68.868 0.023 0.000 1.061 66 T HN 0.773 nan 8.240 nan 0.000 0.518 67 E N 0.270 120.479 120.200 0.015 0.000 2.085 67 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 67 E C 1.794 178.395 176.600 0.002 0.000 0.994 67 E CA 1.681 58.078 56.400 -0.005 0.000 0.801 67 E CB -0.076 29.617 29.700 -0.011 0.000 0.743 67 E HN 0.882 nan 8.360 nan 0.000 0.453 68 E N 0.160 120.367 120.200 0.012 0.000 2.106 68 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 68 E C 1.892 178.524 176.600 0.053 0.000 0.984 68 E CA 1.189 57.602 56.400 0.020 0.000 0.806 68 E CB 0.082 29.784 29.700 0.003 0.000 0.750 68 E HN 0.357 nan 8.360 nan 0.000 0.458 69 E N 0.306 120.545 120.200 0.065 0.000 2.072 69 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 69 E C 2.147 178.805 176.600 0.097 0.000 0.985 69 E CA 0.876 57.347 56.400 0.119 0.000 0.801 69 E CB 0.023 29.837 29.700 0.191 0.000 0.750 69 E HN 0.341 nan 8.360 nan 0.000 0.452 70 I N 1.544 122.116 120.570 0.003 0.000 2.179 70 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 70 I C 2.150 178.222 176.117 -0.076 0.000 1.088 70 I CA 1.456 62.683 61.300 -0.122 0.000 1.357 70 I CB -0.989 36.909 38.000 -0.170 0.000 1.051 70 I HN 0.174 nan 8.210 nan 0.000 0.409 71 E N 0.021 120.206 120.200 -0.026 0.000 2.085 71 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 71 E C 2.212 178.814 176.600 0.002 0.000 0.994 71 E CA 1.592 57.983 56.400 -0.016 0.000 0.801 71 E CB -0.374 29.331 29.700 0.008 0.000 0.743 71 E HN 0.469 nan 8.360 nan 0.000 0.453 72 Y N 1.391 121.659 120.300 -0.052 0.000 2.145 72 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 72 Y C 2.011 177.876 175.900 -0.057 0.000 1.145 72 Y CA 1.404 59.479 58.100 -0.042 0.000 1.148 72 Y CB -0.184 38.263 38.460 -0.022 0.000 0.981 72 Y HN -0.044 nan 8.280 nan 0.000 0.507 73 L N -0.078 121.115 121.223 -0.050 0.000 2.046 73 L HA -0.268 4.071 4.340 -0.001 0.000 0.208 73 L C 2.378 179.111 176.870 -0.228 0.000 1.077 73 L CA 1.846 56.599 54.840 -0.146 0.000 0.747 73 L CB -0.516 41.480 42.059 -0.106 0.000 0.896 73 L HN 0.165 nan 8.230 nan 0.000 0.432 74 K N -0.421 119.869 120.400 -0.184 0.000 2.097 74 K HA -0.237 4.082 4.320 -0.001 0.000 0.205 74 K C 2.115 178.600 176.600 -0.193 0.000 1.050 74 K CA 1.294 57.476 56.287 -0.175 0.000 0.938 74 K CB -0.159 32.265 32.500 -0.127 0.000 0.718 74 K HN 0.335 nan 8.250 nan 0.000 0.442 75 Q N 0.917 120.591 119.800 -0.211 0.000 2.084 75 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 75 Q C 1.331 177.168 176.000 -0.271 0.000 0.978 75 Q CA 1.398 57.073 55.803 -0.213 0.000 0.844 75 Q CB 0.284 28.901 28.738 -0.202 0.000 0.898 75 Q HN 0.202 nan 8.270 nan 0.000 0.426 76 E N -0.292 119.662 120.200 -0.409 0.000 2.415 76 E HA 0.135 4.484 4.350 -0.001 0.000 0.197 76 E C 0.344 176.759 176.600 -0.308 0.000 1.007 76 E CA 0.332 56.505 56.400 -0.379 0.000 0.890 76 E CB 0.893 30.254 29.700 -0.565 0.000 0.891 76 E HN 0.436 nan 8.360 nan 0.000 0.496 77 I N 2.140 122.481 120.570 -0.382 0.000 2.926 77 I HA 0.129 4.298 4.170 -0.001 0.000 0.295 77 I C -1.953 173.792 176.117 -0.620 0.000 1.463 77 I CA -1.263 59.665 61.300 -0.620 0.000 0.892 77 I CB 1.501 39.148 38.000 -0.588 0.000 1.874 77 I HN -0.228 nan 8.210 nan 0.000 0.620 78 P HA -0.162 nan 4.420 nan 0.000 0.226 78 P C 0.989 178.197 177.300 -0.153 0.000 1.153 78 P CA 1.271 64.241 63.100 -0.218 0.000 0.777 78 P CB -0.184 31.456 31.700 -0.099 0.000 0.794 79 Y N -1.741 118.529 120.300 -0.050 0.000 2.490 79 Y HA 0.327 4.877 4.550 -0.001 0.000 0.281 79 Y C 0.943 176.878 175.900 0.058 0.000 1.174 79 Y CA -1.078 57.017 58.100 -0.008 0.000 1.295 79 Y CB -1.505 36.947 38.460 -0.015 0.000 1.062 79 Y HN -0.275 nan 8.280 nan 0.000 0.522 80 L N 3.675 124.806 121.223 -0.153 0.000 2.540 80 L HA 0.128 4.467 4.340 -0.001 0.000 0.276 80 L C -1.995 174.909 176.870 0.056 0.000 1.212 80 L CA -1.627 53.214 54.840 0.001 0.000 0.893 80 L CB 0.143 42.169 42.059 -0.056 0.000 1.138 80 L HN 0.045 nan 8.230 nan 0.000 0.491 81 P HA 0.051 nan 4.420 nan 0.000 0.269 81 P C 0.267 177.607 177.300 0.066 0.000 1.209 81 P CA -0.041 63.083 63.100 0.039 0.000 0.776 81 P CB 0.782 32.483 31.700 0.001 0.000 0.876 82 S N 1.805 117.524 115.700 0.031 0.000 2.399 82 S HA -0.150 4.319 4.470 -0.001 0.000 0.231 82 S C 1.902 176.515 174.600 0.021 0.000 1.022 82 S CA 1.443 59.648 58.200 0.009 0.000 0.983 82 S CB -0.692 62.507 63.200 -0.002 0.000 0.803 82 S HN 0.614 nan 8.310 nan 0.000 0.480 83 A N 0.269 123.138 122.820 0.082 0.000 1.969 83 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 83 A C 1.911 179.578 177.584 0.140 0.000 1.169 83 A CA 1.315 53.446 52.037 0.158 0.000 0.635 83 A CB -0.748 18.392 19.000 0.234 0.000 0.810 83 A HN 0.604 nan 8.150 nan 0.000 0.445 84 Y N 0.580 120.853 120.300 -0.044 0.000 2.184 84 Y HA -0.138 4.411 4.550 -0.001 0.000 0.290 84 Y C 1.978 177.677 175.900 -0.335 0.000 1.129 84 Y CA 1.345 59.231 58.100 -0.357 0.000 1.144 84 Y CB -0.119 38.207 38.460 -0.223 0.000 0.995 84 Y HN 0.216 nan 8.280 nan 0.000 0.513 85 I N 1.011 121.393 120.570 -0.313 0.000 2.286 85 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 85 I C 2.432 178.316 176.117 -0.389 0.000 1.115 85 I CA 1.573 62.623 61.300 -0.418 0.000 1.392 85 I CB -1.140 36.735 38.000 -0.208 0.000 1.065 85 I HN 0.304 nan 8.210 nan 0.000 0.418 86 K N 0.406 120.667 120.400 -0.232 0.000 2.057 86 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 86 K C 2.415 178.909 176.600 -0.177 0.000 1.049 86 K CA 1.513 57.708 56.287 -0.154 0.000 0.931 86 K CB -0.368 32.105 32.500 -0.046 0.000 0.714 86 K HN 0.253 nan 8.250 nan 0.000 0.440 87 Y N 2.220 122.276 120.300 -0.408 0.000 2.128 87 Y HA -0.223 4.326 4.550 -0.001 0.000 0.284 87 Y C 1.854 177.464 175.900 -0.484 0.000 1.154 87 Y CA 2.094 59.923 58.100 -0.451 0.000 1.149 87 Y CB -0.386 37.545 38.460 -0.881 0.000 0.976 87 Y HN 0.153 nan 8.280 nan 0.000 0.505 88 I N -2.390 117.528 120.570 -1.086 0.000 2.928 88 I HA -0.011 4.158 4.170 -0.001 0.000 0.266 88 I C 1.816 177.560 176.117 -0.622 0.000 1.234 88 I CA 1.360 61.918 61.300 -1.236 0.000 1.483 88 I CB -0.510 36.548 38.000 -1.570 0.000 1.097 88 I HN 0.049 nan 8.210 nan 0.000 0.455 89 S N 0.599 116.027 115.700 -0.454 0.000 2.496 89 S HA 0.025 4.495 4.470 -0.001 0.000 0.224 89 S C 1.169 175.702 174.600 -0.112 0.000 0.996 89 S CA 0.374 58.434 58.200 -0.234 0.000 0.927 89 S CB -0.264 62.810 63.200 -0.210 0.000 0.774 89 S HN 0.626 nan 8.310 nan 0.000 0.524 90 S N 2.071 117.709 115.700 -0.104 0.000 2.563 90 S HA 0.033 4.502 4.470 -0.001 0.000 0.284 90 S C 1.472 176.088 174.600 0.027 0.000 1.331 90 S CA 0.093 58.283 58.200 -0.016 0.000 1.047 90 S CB 0.630 63.843 63.200 0.020 0.000 0.859 90 S HN 0.465 nan 8.310 nan 0.000 0.514 91 S N 3.797 119.513 115.700 0.028 0.000 2.469 91 S HA -0.077 4.392 4.470 -0.001 0.000 0.238 91 S C 1.273 175.898 174.600 0.043 0.000 0.998 91 S CA 0.714 58.933 58.200 0.032 0.000 0.957 91 S CB -0.424 62.789 63.200 0.022 0.000 0.764 91 S HN 0.787 nan 8.310 nan 0.000 0.514 92 N N 0.465 119.203 118.700 0.063 0.000 2.354 92 N HA 0.025 4.764 4.740 -0.001 0.000 0.179 92 N C 0.133 175.680 175.510 0.061 0.000 1.021 92 N CA 0.346 53.442 53.050 0.076 0.000 0.887 92 N CB -0.410 38.142 38.487 0.109 0.000 0.974 92 N HN 0.572 nan 8.380 nan 0.000 0.437 93 Y N 3.269 123.543 120.300 -0.042 0.000 2.544 93 Y HA 0.043 4.593 4.550 -0.001 0.000 0.330 93 Y C 0.492 176.336 175.900 -0.094 0.000 1.136 93 Y CA 0.000 58.044 58.100 -0.094 0.000 1.417 93 Y CB 0.062 38.387 38.460 -0.224 0.000 1.229 93 Y HN 0.054 nan 8.280 nan 0.000 0.532 94 K N 4.588 124.344 120.400 -1.074 0.000 2.672 94 K HA 0.487 4.807 4.320 -0.001 0.000 0.295 94 K C -2.074 173.933 176.600 -0.987 0.000 1.042 94 K CA -1.060 54.684 56.287 -0.906 0.000 0.869 94 K CB 0.847 33.025 32.500 -0.536 0.000 1.541 94 K HN 0.557 nan 8.250 nan 0.000 0.396 95 L N 1.209 122.027 121.223 -0.676 0.000 2.399 95 L HA 0.363 4.702 4.340 -0.001 0.000 0.266 95 L C -0.423 176.171 176.870 -0.460 0.000 1.114 95 L CA -0.760 53.801 54.840 -0.466 0.000 0.804 95 L CB 0.488 42.317 42.059 -0.382 0.000 1.146 95 L HN 0.661 nan 8.230 nan 0.000 0.451 96 H N 1.218 120.332 119.070 0.074 0.000 2.336 96 H HA 0.168 4.723 4.556 -0.001 0.000 0.230 96 H C -1.824 173.591 175.328 0.146 0.000 1.426 96 H CA -1.348 54.752 56.048 0.087 0.000 1.359 96 H CB 0.272 30.073 29.762 0.066 0.000 1.555 96 H HN 0.380 nan 8.280 nan 0.000 0.512 97 P HA -0.163 nan 4.420 nan 0.000 0.218 97 P C 1.447 178.785 177.300 0.063 0.000 1.149 97 P CA 0.893 64.077 63.100 0.140 0.000 0.817 97 P CB 0.577 32.365 31.700 0.147 0.000 0.785 98 E N 0.068 120.320 120.200 0.086 0.000 2.153 98 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 98 E C 2.015 178.648 176.600 0.055 0.000 0.988 98 E CA 1.218 57.656 56.400 0.063 0.000 0.811 98 E CB -0.733 29.003 29.700 0.060 0.000 0.746 98 E HN 0.602 nan 8.360 nan 0.000 0.466 99 E N -0.692 119.556 120.200 0.080 0.000 2.102 99 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 99 E C 2.308 178.934 176.600 0.042 0.000 0.971 99 E CA 0.777 57.214 56.400 0.062 0.000 0.821 99 E CB -0.004 29.740 29.700 0.073 0.000 0.777 99 E HN 0.113 nan 8.360 nan 0.000 0.460 100 Q N 0.102 119.922 119.800 0.033 0.000 2.250 100 Q HA 0.170 4.509 4.340 -0.001 0.000 0.200 100 Q C 0.220 176.124 176.000 -0.159 0.000 0.941 100 Q CA 0.541 56.322 55.803 -0.036 0.000 0.872 100 Q CB 0.586 29.294 28.738 -0.049 0.000 0.965 100 Q HN 0.152 nan 8.270 nan 0.000 0.480 101 I N 0.669 121.120 120.570 -0.198 0.000 2.331 101 I HA 0.205 4.374 4.170 -0.001 0.000 0.292 101 I C -0.482 175.610 176.117 -0.041 0.000 0.998 101 I CA -0.375 60.797 61.300 -0.214 0.000 1.267 101 I CB 1.700 39.519 38.000 -0.302 0.000 1.386 101 I HN -0.185 nan 8.210 nan 0.000 0.476 102 S N 6.875 122.573 115.700 -0.003 0.000 2.461 102 S HA 0.402 4.871 4.470 -0.001 0.000 0.322 102 S C -0.724 173.970 174.600 0.156 0.000 1.063 102 S CA -0.371 57.866 58.200 0.062 0.000 1.120 102 S CB 0.345 63.571 63.200 0.043 0.000 0.968 102 S HN 0.366 nan 8.310 nan 0.000 0.467 103 F N 4.558 124.502 119.950 -0.010 0.000 2.403 103 F HA 0.611 5.137 4.527 -0.001 0.000 0.355 103 F C 0.182 175.969 175.800 -0.022 0.000 1.119 103 F CA -0.887 57.115 58.000 0.004 0.000 1.007 103 F CB 0.604 39.665 39.000 0.101 0.000 1.194 103 F HN 0.513 nan 8.300 nan 0.000 0.443 104 T N 1.397 115.913 114.554 -0.064 0.000 2.888 104 T HA 0.879 5.228 4.350 -0.001 0.000 0.288 104 T C -0.552 174.010 174.700 -0.230 0.000 1.063 104 T CA -0.631 61.311 62.100 -0.262 0.000 1.010 104 T CB 1.570 70.389 68.868 -0.081 0.000 1.214 104 T HN 0.742 nan 8.240 nan 0.000 0.533 105 S N -0.577 115.010 115.700 -0.188 0.000 2.588 105 S HA 0.764 5.234 4.470 -0.001 0.000 0.275 105 S C -1.420 173.243 174.600 0.105 0.000 1.130 105 S CA -0.937 57.246 58.200 -0.029 0.000 0.855 105 S CB 1.978 65.093 63.200 -0.141 0.000 1.116 105 S HN 1.245 nan 8.310 nan 0.000 0.472 106 E N 0.282 120.623 120.200 0.236 0.000 2.321 106 E HA 0.451 4.801 4.350 -0.001 0.000 0.278 106 E C -1.124 175.585 176.600 0.182 0.000 0.902 106 E CA -0.800 55.731 56.400 0.218 0.000 0.758 106 E CB 1.566 31.331 29.700 0.109 0.000 1.213 106 E HN 0.715 nan 8.360 nan 0.000 0.426 107 E N 3.556 123.763 120.200 0.011 0.000 2.344 107 E HA 0.141 4.491 4.350 -0.001 0.000 0.270 107 E C -0.475 176.018 176.600 -0.179 0.000 1.021 107 E CA -0.382 55.760 56.400 -0.430 0.000 0.887 107 E CB 0.647 30.096 29.700 -0.418 0.000 0.997 107 E HN 0.473 nan 8.360 nan 0.000 0.429 108 I N 4.466 124.938 120.570 -0.164 0.000 2.496 108 I HA -0.001 4.168 4.170 -0.001 0.000 0.285 108 I C 0.523 176.617 176.117 -0.039 0.000 1.080 108 I CA 0.081 61.356 61.300 -0.040 0.000 1.404 108 I CB 0.737 38.746 38.000 0.015 0.000 1.403 108 I HN 0.500 nan 8.210 nan 0.000 0.539 109 E N 5.071 125.261 120.200 -0.017 0.000 2.351 109 E HA 0.159 4.509 4.350 -0.001 0.000 0.266 109 E C 0.982 177.577 176.600 -0.009 0.000 1.031 109 E CA 0.608 57.000 56.400 -0.014 0.000 0.911 109 E CB 0.534 30.231 29.700 -0.005 0.000 0.986 109 E HN 0.970 nan 8.360 nan 0.000 0.446 110 G N 3.878 112.673 108.800 -0.009 0.000 2.176 110 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.253 110 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.253 110 G C 0.293 175.196 174.900 0.005 0.000 0.979 110 G CA 0.111 45.209 45.100 -0.003 0.000 0.641 110 G HN 0.507 nan 8.290 nan 0.000 0.530 111 K N 1.042 121.450 120.400 0.013 0.000 3.146 111 K HA 0.279 4.599 4.320 -0.001 0.000 0.168 111 K C -2.761 173.893 176.600 0.090 0.000 1.075 111 K CA -1.569 54.759 56.287 0.070 0.000 0.843 111 K CB 2.222 34.745 32.500 0.038 0.000 1.002 111 K HN 0.189 nan 8.250 nan 0.000 0.597 112 P HA -0.115 nan 4.420 nan 0.000 0.267 112 P C 0.616 177.854 177.300 -0.104 0.000 1.200 112 P CA 0.953 64.014 63.100 -0.064 0.000 0.772 112 P CB 0.710 32.386 31.700 -0.039 0.000 0.855 113 T N -2.208 112.203 114.554 -0.239 0.000 6.412 113 T HA -0.198 4.151 4.350 -0.001 0.000 0.279 113 T C 0.116 174.521 174.700 -0.493 0.000 2.177 113 T CA 0.859 62.783 62.100 -0.293 0.000 3.599 113 T CB -2.621 66.086 68.868 -0.269 0.000 1.259 113 T HN 0.675 nan 8.240 nan 0.000 1.146 114 H N 0.270 119.227 119.070 -0.188 0.000 2.469 114 H HA 0.672 5.227 4.556 -0.001 0.000 0.342 114 H C -0.742 174.445 175.328 -0.236 0.000 1.115 114 H CA -0.448 55.566 56.048 -0.058 0.000 1.204 114 H CB 0.977 30.734 29.762 -0.009 0.000 1.492 114 H HN 0.366 nan 8.280 nan 0.000 0.499 115 Y N 0.156 120.596 120.300 0.233 0.000 2.499 115 Y HA 0.248 4.797 4.550 -0.001 0.000 0.347 115 Y C 0.280 176.346 175.900 0.276 0.000 0.987 115 Y CA -0.840 57.379 58.100 0.200 0.000 1.044 115 Y CB 1.689 40.240 38.460 0.151 0.000 1.245 115 Y HN 0.415 nan 8.280 nan 0.000 0.461 116 K N 2.071 122.687 120.400 0.360 0.000 2.164 116 K HA 0.792 5.112 4.320 -0.001 0.000 0.258 116 K C -1.055 175.708 176.600 0.271 0.000 0.951 116 K CA -0.803 55.683 56.287 0.333 0.000 0.844 116 K CB 1.034 33.681 32.500 0.245 0.000 1.099 116 K HN 0.706 nan 8.250 nan 0.000 0.435 117 L N 1.498 122.858 121.223 0.228 0.000 2.357 117 L HA 0.540 4.879 4.340 -0.001 0.000 0.273 117 L C 0.292 177.279 176.870 0.194 0.000 1.080 117 L CA -0.815 54.097 54.840 0.118 0.000 0.803 117 L CB 1.316 43.218 42.059 -0.262 0.000 1.174 117 L HN 0.796 nan 8.230 nan 0.000 0.443 118 K N 3.613 124.132 120.400 0.197 0.000 2.463 118 K HA 0.648 4.968 4.320 -0.001 0.000 0.255 118 K C -1.494 175.234 176.600 0.214 0.000 0.942 118 K CA -0.420 55.992 56.287 0.208 0.000 0.814 118 K CB 1.382 33.975 32.500 0.155 0.000 1.122 118 K HN 0.557 nan 8.250 nan 0.000 0.425 119 I N 6.342 127.011 120.570 0.164 0.000 2.468 119 I HA 0.302 4.471 4.170 -0.001 0.000 0.285 119 I C -1.060 175.120 176.117 0.105 0.000 1.039 119 I CA -0.822 60.529 61.300 0.085 0.000 1.074 119 I CB 1.627 39.550 38.000 -0.130 0.000 1.228 119 I HN 0.450 nan 8.210 nan 0.000 0.436 120 L N 6.771 128.037 121.223 0.071 0.000 2.341 120 L HA 0.641 4.981 4.340 -0.001 0.000 0.278 120 L C -0.709 176.164 176.870 0.005 0.000 1.005 120 L CA -1.024 53.854 54.840 0.063 0.000 0.818 120 L CB 2.243 44.341 42.059 0.065 0.000 1.259 120 L HN 0.234 nan 8.230 nan 0.000 0.418 121 V N 1.711 121.643 119.914 0.030 0.000 2.350 121 V HA 0.522 4.641 4.120 -0.001 0.000 0.285 121 V C -0.185 175.976 176.094 0.112 0.000 1.014 121 V CA -0.266 62.015 62.300 -0.032 0.000 0.831 121 V CB 1.348 33.092 31.823 -0.132 0.000 1.000 121 V HN 0.799 nan 8.190 nan 0.000 0.433 122 S N 2.539 118.281 115.700 0.070 0.000 2.536 122 S HA 0.991 5.460 4.470 -0.001 0.000 0.287 122 S C 0.263 174.937 174.600 0.124 0.000 1.101 122 S CA 0.036 58.298 58.200 0.104 0.000 0.950 122 S CB 2.124 65.359 63.200 0.058 0.000 1.056 122 S HN 1.382 nan 8.310 nan 0.000 0.481 123 G N 0.946 109.838 108.800 0.153 0.000 2.356 123 G HA2 0.286 4.246 3.960 -0.001 0.000 0.266 123 G HA3 0.286 4.246 3.960 -0.001 0.000 0.266 123 G C -0.748 174.283 174.900 0.218 0.000 1.312 123 G CA -0.545 44.655 45.100 0.167 0.000 0.922 123 G HN 0.739 nan 8.290 nan 0.000 0.480 124 S N -0.584 115.265 115.700 0.249 0.000 2.558 124 S HA 0.138 4.608 4.470 -0.001 0.000 0.291 124 S C 1.118 175.995 174.600 0.462 0.000 1.306 124 S CA 0.625 59.015 58.200 0.317 0.000 1.056 124 S CB 0.171 63.555 63.200 0.307 0.000 0.836 124 S HN 0.714 nan 8.310 nan 0.000 0.504 125 W N 5.295 126.759 121.300 0.274 0.000 2.335 125 W HA -0.161 4.498 4.660 -0.001 0.000 0.311 125 W C 2.181 178.959 176.519 0.432 0.000 1.213 125 W CA 1.827 59.377 57.345 0.342 0.000 1.274 125 W CB -0.681 28.964 29.460 0.308 0.000 1.148 125 W HN 0.922 nan 8.180 nan 0.000 0.498 126 K N -0.699 120.055 120.400 0.590 0.000 2.209 126 K HA -0.178 4.141 4.320 -0.001 0.000 0.204 126 K C 1.269 178.260 176.600 0.650 0.000 1.048 126 K CA 1.930 58.590 56.287 0.622 0.000 0.940 126 K CB -0.696 32.141 32.500 0.562 0.000 0.729 126 K HN -0.055 nan 8.250 nan 0.000 0.451 127 D N 0.959 121.680 120.400 0.535 0.000 2.317 127 D HA -0.062 4.577 4.640 -0.001 0.000 0.211 127 D C 1.491 178.048 176.300 0.429 0.000 0.966 127 D CA 1.622 55.896 54.000 0.457 0.000 0.876 127 D CB 0.403 41.442 40.800 0.398 0.000 0.927 127 D HN 0.604 nan 8.370 nan 0.000 0.519 128 T N -2.283 112.565 114.554 0.489 0.000 2.959 128 T HA 0.082 4.431 4.350 -0.001 0.000 0.254 128 T C 1.836 176.784 174.700 0.413 0.000 1.003 128 T CA -0.302 62.131 62.100 0.556 0.000 0.950 128 T CB -0.129 69.091 68.868 0.588 0.000 1.090 128 T HN -0.020 nan 8.240 nan 0.000 0.503 129 I N 1.819 122.632 120.570 0.406 0.000 2.335 129 I HA 0.032 4.202 4.170 -0.001 0.000 0.251 129 I C 1.791 177.930 176.117 0.036 0.000 1.129 129 I CA 1.306 62.794 61.300 0.314 0.000 1.402 129 I CB -0.290 37.907 38.000 0.329 0.000 1.069 129 I HN 0.265 nan 8.210 nan 0.000 0.424 130 L N -1.134 120.026 121.223 -0.105 0.000 2.395 130 L HA -0.130 4.209 4.340 -0.001 0.000 0.218 130 L C 2.079 178.828 176.870 -0.202 0.000 1.130 130 L CA 0.597 55.315 54.840 -0.203 0.000 0.826 130 L CB -0.707 41.175 42.059 -0.297 0.000 0.941 130 L HN 0.250 nan 8.230 nan 0.000 0.451 131 Y N 0.384 120.589 120.300 -0.157 0.000 2.293 131 Y HA -0.239 4.310 4.550 -0.001 0.000 0.291 131 Y C 2.635 178.417 175.900 -0.197 0.000 1.137 131 Y CA 1.262 59.247 58.100 -0.190 0.000 1.202 131 Y CB -0.237 38.091 38.460 -0.220 0.000 0.990 131 Y HN 0.247 nan 8.280 nan 0.000 0.537 132 E N 0.553 120.708 120.200 -0.075 0.000 2.049 132 E HA -0.235 4.115 4.350 -0.001 0.000 0.198 132 E C 1.890 178.502 176.600 0.020 0.000 1.007 132 E CA 1.968 58.335 56.400 -0.055 0.000 0.809 132 E CB -0.130 29.554 29.700 -0.028 0.000 0.749 132 E HN 0.316 nan 8.360 nan 0.000 0.450 133 I N 1.330 121.909 120.570 0.016 0.000 2.133 133 I HA -0.156 4.014 4.170 -0.001 0.000 0.238 133 I C -0.551 175.600 176.117 0.057 0.000 1.074 133 I CA 1.093 62.421 61.300 0.047 0.000 1.342 133 I CB -2.586 35.426 38.000 0.019 0.000 1.053 133 I HN 0.188 nan 8.210 nan 0.000 0.404 134 P HA -0.133 nan 4.420 nan 0.000 0.216 134 P C 2.320 179.668 177.300 0.079 0.000 1.150 134 P CA 1.487 64.619 63.100 0.054 0.000 0.837 134 P CB -0.071 31.634 31.700 0.009 0.000 0.786 135 L N -1.324 119.907 121.223 0.014 0.000 2.027 135 L HA -0.141 4.199 4.340 -0.001 0.000 0.206 135 L C 2.789 179.715 176.870 0.093 0.000 1.074 135 L CA 1.267 56.076 54.840 -0.052 0.000 0.745 135 L CB -1.027 40.870 42.059 -0.270 0.000 0.898 135 L HN -0.084 nan 8.230 nan 0.000 0.433 136 L N -0.730 120.557 121.223 0.106 0.000 2.012 136 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 136 L C 2.753 179.744 176.870 0.201 0.000 1.073 136 L CA 1.400 56.340 54.840 0.167 0.000 0.748 136 L CB -0.534 41.611 42.059 0.144 0.000 0.891 136 L HN 0.227 nan 8.230 nan 0.000 0.431 137 S N 0.058 115.869 115.700 0.185 0.000 2.383 137 S HA -0.157 4.312 4.470 -0.001 0.000 0.229 137 S C 1.966 176.737 174.600 0.286 0.000 1.030 137 S CA 1.227 59.556 58.200 0.216 0.000 1.002 137 S CB -0.369 62.948 63.200 0.196 0.000 0.829 137 S HN 0.284 nan 8.310 nan 0.000 0.467 138 L N 0.789 122.199 121.223 0.311 0.000 2.027 138 L HA -0.062 4.278 4.340 -0.001 0.000 0.206 138 L C 2.265 179.426 176.870 0.484 0.000 1.074 138 L CA 1.121 56.223 54.840 0.436 0.000 0.745 138 L CB -0.570 41.741 42.059 0.420 0.000 0.898 138 L HN 0.279 nan 8.230 nan 0.000 0.433 139 I N -0.954 119.844 120.570 0.380 0.000 2.163 139 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 139 I C 2.859 179.238 176.117 0.436 0.000 1.085 139 I CA 1.465 62.980 61.300 0.358 0.000 1.347 139 I CB -0.368 37.782 38.000 0.250 0.000 1.044 139 I HN 0.218 nan 8.210 nan 0.000 0.408 140 S N 0.347 116.271 115.700 0.372 0.000 2.353 140 S HA -0.290 4.180 4.470 -0.001 0.000 0.222 140 S C 2.058 176.904 174.600 0.411 0.000 1.035 140 S CA 2.065 60.493 58.200 0.381 0.000 1.025 140 S CB -0.270 63.116 63.200 0.309 0.000 0.902 140 S HN 0.488 nan 8.310 nan 0.000 0.440 141 E N 0.504 120.914 120.200 0.351 0.000 2.058 141 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 141 E C 2.160 178.839 176.600 0.131 0.000 0.997 141 E CA 1.242 57.807 56.400 0.275 0.000 0.801 141 E CB -0.542 29.355 29.700 0.329 0.000 0.746 141 E HN 0.585 nan 8.360 nan 0.000 0.450 142 A N 0.247 123.171 122.820 0.175 0.000 1.892 142 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 142 A C 2.148 179.854 177.584 0.203 0.000 1.188 142 A CA 1.875 53.989 52.037 0.129 0.000 0.631 142 A CB -1.220 18.049 19.000 0.449 0.000 0.822 142 A HN 0.625 nan 8.150 nan 0.000 0.447 143 Y N -0.927 119.436 120.300 0.106 0.000 2.181 143 Y HA -0.194 4.355 4.550 -0.001 0.000 0.288 143 Y C 1.770 177.418 175.900 -0.421 0.000 1.146 143 Y CA 2.043 59.984 58.100 -0.264 0.000 1.164 143 Y CB -0.320 37.825 38.460 -0.525 0.000 0.982 143 Y HN 0.274 nan 8.280 nan 0.000 0.515 144 F N -0.219 119.727 119.950 -0.006 0.000 2.710 144 F HA 0.105 4.632 4.527 -0.001 0.000 0.298 144 F C 2.200 178.053 175.800 0.089 0.000 1.137 144 F CA 0.713 58.684 58.000 -0.047 0.000 1.444 144 F CB -0.246 38.545 39.000 -0.348 0.000 1.111 144 F HN -0.065 nan 8.300 nan 0.000 0.580 145 K N -0.750 119.611 120.400 -0.065 0.000 2.098 145 K HA 0.006 4.325 4.320 -0.001 0.000 0.203 145 K C 1.150 177.333 176.600 -0.696 0.000 1.051 145 K CA 1.321 57.331 56.287 -0.461 0.000 0.957 145 K CB 0.034 31.971 32.500 -0.937 0.000 0.738 145 K HN 0.154 nan 8.250 nan 0.000 0.447 146 F N -1.410 118.411 119.950 -0.216 0.000 2.740 146 F HA 0.130 4.656 4.527 -0.001 0.000 0.304 146 F C 1.452 177.111 175.800 -0.236 0.000 1.098 146 F CA -0.181 57.698 58.000 -0.202 0.000 1.258 146 F CB 0.696 39.593 39.000 -0.171 0.000 1.061 146 F HN -0.210 nan 8.300 nan 0.000 0.598 147 V N -1.553 118.192 119.914 -0.281 0.000 2.735 147 V HA 0.077 4.197 4.120 -0.001 0.000 0.234 147 V C -0.175 175.641 176.094 -0.463 0.000 1.121 147 V CA 0.578 62.600 62.300 -0.464 0.000 1.160 147 V CB 0.079 31.354 31.823 -0.914 0.000 0.908 147 V HN -0.041 nan 8.190 nan 0.000 0.495 148 D N 0.736 120.748 120.400 -0.647 0.000 2.454 148 D HA 0.314 4.954 4.640 -0.001 0.000 0.225 148 D C 0.202 176.578 176.300 0.127 0.000 1.081 148 D CA -0.448 53.413 54.000 -0.233 0.000 0.864 148 D CB 1.185 41.867 40.800 -0.196 0.000 1.040 148 D HN 0.391 nan 8.370 nan 0.000 0.517 149 I N 0.259 120.867 120.570 0.063 0.000 3.941 149 I HA 0.351 4.521 4.170 -0.001 0.000 0.335 149 I C 0.506 176.531 176.117 -0.153 0.000 1.402 149 I CA -0.330 60.939 61.300 -0.052 0.000 1.112 149 I CB 0.267 38.155 38.000 -0.187 0.000 1.043 149 I HN 0.011 nan 8.210 nan 0.000 0.395 150 D N 3.564 124.038 120.400 0.123 0.000 2.688 150 D HA 0.105 4.744 4.640 -0.001 0.000 0.228 150 D C -0.874 175.574 176.300 0.246 0.000 1.116 150 D CA 0.101 54.160 54.000 0.099 0.000 1.023 150 D CB -0.002 40.864 40.800 0.110 0.000 1.100 150 D HN 0.517 nan 8.370 nan 0.000 0.487 151 W N 1.024 122.297 121.300 -0.045 0.000 2.926 151 W HA 0.401 5.060 4.660 -0.001 0.000 0.361 151 W C -1.489 174.984 176.519 -0.076 0.000 1.195 151 W CA -0.863 56.456 57.345 -0.043 0.000 1.177 151 W CB -0.112 29.282 29.460 -0.110 0.000 1.453 151 W HN 0.076 nan 8.180 nan 0.000 0.571 152 D N -1.386 119.090 120.400 0.126 0.000 2.825 152 D HA 0.346 4.985 4.640 -0.001 0.000 0.327 152 D C -0.836 175.613 176.300 0.249 0.000 1.277 152 D CA -0.755 53.179 54.000 -0.110 0.000 0.950 152 D CB 0.876 41.623 40.800 -0.087 0.000 1.438 152 D HN 0.187 nan 8.370 nan 0.000 0.526 153 Y N -0.187 120.286 120.300 0.289 0.000 2.461 153 Y HA 0.147 4.696 4.550 -0.001 0.000 0.277 153 Y C 0.550 176.533 175.900 0.139 0.000 1.182 153 Y CA -0.254 58.040 58.100 0.324 0.000 1.276 153 Y CB -0.163 38.450 38.460 0.255 0.000 1.087 153 Y HN 0.383 nan 8.280 nan 0.000 0.519 154 E N 0.049 120.372 120.200 0.204 0.000 2.414 154 E HA -0.084 4.265 4.350 -0.001 0.000 0.263 154 E C 0.350 176.984 176.600 0.056 0.000 1.000 154 E CA 0.372 56.839 56.400 0.110 0.000 0.914 154 E CB 0.257 29.999 29.700 0.070 0.000 0.948 154 E HN 0.283 nan 8.360 nan 0.000 0.444 155 N N 1.485 120.207 118.700 0.036 0.000 2.828 155 N HA -0.241 4.499 4.740 -0.001 0.000 0.248 155 N C 0.555 176.045 175.510 -0.034 0.000 1.044 155 N CA 1.440 54.489 53.050 -0.003 0.000 0.851 155 N CB -0.616 37.859 38.487 -0.020 0.000 1.136 155 N HN 0.646 nan 8.380 nan 0.000 0.572 156 Q N 0.176 119.966 119.800 -0.017 0.000 2.079 156 Q HA -0.008 4.332 4.340 -0.001 0.000 0.200 156 Q C 2.056 178.034 176.000 -0.037 0.000 0.974 156 Q CA 1.422 57.184 55.803 -0.068 0.000 0.840 156 Q CB -0.233 28.507 28.738 0.004 0.000 0.898 156 Q HN 0.714 nan 8.270 nan 0.000 0.430 157 L N 0.957 122.176 121.223 -0.006 0.000 1.989 157 L HA -0.247 4.093 4.340 -0.001 0.000 0.211 157 L C 1.900 178.761 176.870 -0.016 0.000 1.071 157 L CA 1.652 56.484 54.840 -0.014 0.000 0.749 157 L CB -0.046 42.012 42.059 -0.002 0.000 0.890 157 L HN 0.112 nan 8.230 nan 0.000 0.431 158 E N -0.553 119.640 120.200 -0.012 0.000 2.106 158 E HA -0.267 4.082 4.350 -0.001 0.000 0.192 158 E C 2.037 178.623 176.600 -0.024 0.000 0.984 158 E CA 1.194 57.587 56.400 -0.012 0.000 0.806 158 E CB -0.191 29.504 29.700 -0.009 0.000 0.750 158 E HN 0.545 nan 8.360 nan 0.000 0.458 159 Q N 0.271 120.045 119.800 -0.042 0.000 2.084 159 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 159 Q C 2.054 178.033 176.000 -0.035 0.000 0.978 159 Q CA 1.682 57.448 55.803 -0.061 0.000 0.844 159 Q CB -0.159 28.517 28.738 -0.103 0.000 0.898 159 Q HN 0.308 nan 8.270 nan 0.000 0.426 160 A N 0.920 123.742 122.820 0.004 0.000 1.873 160 A HA -0.239 4.081 4.320 -0.001 0.000 0.215 160 A C 1.923 179.556 177.584 0.082 0.000 1.186 160 A CA 1.570 53.672 52.037 0.109 0.000 0.616 160 A CB -0.803 18.237 19.000 0.067 0.000 0.823 160 A HN 0.648 nan 8.150 nan 0.000 0.442 161 E N -0.297 119.916 120.200 0.022 0.000 2.097 161 E HA -0.315 4.035 4.350 -0.001 0.000 0.196 161 E C 1.988 178.592 176.600 0.006 0.000 1.000 161 E CA 1.822 58.236 56.400 0.024 0.000 0.804 161 E CB -0.074 29.639 29.700 0.021 0.000 0.740 161 E HN 0.401 nan 8.360 nan 0.000 0.454 162 K N 1.105 121.494 120.400 -0.018 0.000 2.057 162 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 162 K C 1.855 178.400 176.600 -0.092 0.000 1.050 162 K CA 1.584 57.845 56.287 -0.043 0.000 0.935 162 K CB -0.024 32.445 32.500 -0.051 0.000 0.715 162 K HN 0.029 nan 8.250 nan 0.000 0.439 163 K N -0.121 120.211 120.400 -0.115 0.000 2.032 163 K HA -0.086 4.233 4.320 -0.001 0.000 0.209 163 K C 2.133 178.560 176.600 -0.288 0.000 1.048 163 K CA 1.488 57.641 56.287 -0.222 0.000 0.927 163 K CB -0.344 31.986 32.500 -0.284 0.000 0.712 163 K HN 0.223 nan 8.250 nan 0.000 0.441 164 A N 1.638 124.344 122.820 -0.191 0.000 1.908 164 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 164 A C 1.945 179.237 177.584 -0.485 0.000 1.181 164 A CA 1.715 53.516 52.037 -0.393 0.000 0.627 164 A CB -0.505 18.420 19.000 -0.126 0.000 0.818 164 A HN 0.326 nan 8.150 nan 0.000 0.445 165 E N -0.917 119.211 120.200 -0.120 0.000 2.097 165 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 165 E C 2.094 178.689 176.600 -0.009 0.000 1.000 165 E CA 1.762 58.189 56.400 0.046 0.000 0.804 165 E CB -0.351 29.383 29.700 0.057 0.000 0.740 165 E HN 0.618 nan 8.360 nan 0.000 0.454 166 T N 1.368 115.856 114.554 -0.109 0.000 2.777 166 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 166 T C 1.979 176.594 174.700 -0.141 0.000 1.040 166 T CA 0.742 62.773 62.100 -0.116 0.000 1.141 166 T CB -0.199 68.573 68.868 -0.160 0.000 0.868 166 T HN 0.059 nan 8.240 nan 0.000 0.444 167 L N -0.030 121.030 121.223 -0.272 0.000 1.989 167 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 167 L C 2.389 179.276 176.870 0.029 0.000 1.071 167 L CA 1.433 56.116 54.840 -0.263 0.000 0.749 167 L CB -0.663 41.041 42.059 -0.592 0.000 0.890 167 L HN 0.195 nan 8.230 nan 0.000 0.431 168 F N 0.167 120.182 119.950 0.107 0.000 2.171 168 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 168 F C 2.417 178.256 175.800 0.065 0.000 1.090 168 F CA 0.942 59.017 58.000 0.124 0.000 1.293 168 F CB -0.983 38.094 39.000 0.129 0.000 1.013 168 F HN 0.153 nan 8.300 nan 0.000 0.486 169 D N -0.340 120.186 120.400 0.210 0.000 2.218 169 D HA -0.143 4.496 4.640 -0.001 0.000 0.204 169 D C 1.594 177.945 176.300 0.086 0.000 0.976 169 D CA 0.914 54.984 54.000 0.117 0.000 0.853 169 D CB -0.391 40.449 40.800 0.068 0.000 0.939 169 D HN 0.352 nan 8.370 nan 0.000 0.481 170 N N -0.141 118.599 118.700 0.067 0.000 2.336 170 N HA 0.044 4.784 4.740 -0.001 0.000 0.189 170 N C 0.910 176.471 175.510 0.086 0.000 1.113 170 N CA 0.513 53.590 53.050 0.046 0.000 0.858 170 N CB 1.099 39.564 38.487 -0.036 0.000 0.970 170 N HN 0.116 nan 8.380 nan 0.000 0.471 171 G N 1.677 110.562 108.800 0.142 0.000 2.246 171 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.273 171 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.273 171 G C -0.045 174.982 174.900 0.212 0.000 1.055 171 G CA -0.231 44.974 45.100 0.174 0.000 0.851 171 G HN 0.221 nan 8.290 nan 0.000 0.500 172 I N 0.426 121.141 120.570 0.242 0.000 2.371 172 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 172 I C 1.091 177.493 176.117 0.475 0.000 1.028 172 I CA -0.358 61.117 61.300 0.291 0.000 1.345 172 I CB 0.932 38.975 38.000 0.072 0.000 1.407 172 I HN 0.133 nan 8.210 nan 0.000 0.501 173 R N 6.884 127.665 120.500 0.468 0.000 2.234 173 R HA 0.484 4.823 4.340 -0.001 0.000 0.324 173 R C -0.793 175.832 176.300 0.541 0.000 1.054 173 R CA -0.197 56.148 56.100 0.408 0.000 0.912 173 R CB 0.678 31.131 30.300 0.254 0.000 1.030 173 R HN 0.509 nan 8.270 nan 0.000 0.455 174 F N -0.878 119.247 119.950 0.291 0.000 2.626 174 F HA 0.640 5.167 4.527 -0.001 0.000 0.311 174 F C -0.752 175.181 175.800 0.221 0.000 1.088 174 F CA -1.179 56.993 58.000 0.286 0.000 0.949 174 F CB 1.470 40.631 39.000 0.268 0.000 1.322 174 F HN 0.381 nan 8.300 nan 0.000 0.461 175 S N 0.576 116.465 115.700 0.316 0.000 2.600 175 S HA 0.511 4.980 4.470 -0.001 0.000 0.300 175 S C -1.057 173.798 174.600 0.424 0.000 1.087 175 S CA -0.798 57.521 58.200 0.198 0.000 0.965 175 S CB 1.954 65.221 63.200 0.112 0.000 1.089 175 S HN 0.931 nan 8.310 nan 0.000 0.496 176 E N 0.627 121.005 120.200 0.297 0.000 2.313 176 E HA 0.295 4.644 4.350 -0.001 0.000 0.276 176 E C -1.418 175.423 176.600 0.403 0.000 1.031 176 E CA -0.393 56.194 56.400 0.312 0.000 0.857 176 E CB 0.841 30.542 29.700 0.001 0.000 1.040 176 E HN 0.726 nan 8.360 nan 0.000 0.408 177 F N 2.823 122.915 119.950 0.236 0.000 2.856 177 F HA 0.400 4.927 4.527 -0.001 0.000 0.333 177 F C 0.613 176.534 175.800 0.202 0.000 1.200 177 F CA -0.228 57.900 58.000 0.213 0.000 1.128 177 F CB 0.683 39.809 39.000 0.210 0.000 1.172 177 F HN 0.477 nan 8.300 nan 0.000 0.511 178 G N -0.079 108.831 108.800 0.184 0.000 3.434 178 G HA2 0.078 4.037 3.960 -0.001 0.000 0.258 178 G HA3 0.078 4.037 3.960 -0.001 0.000 0.258 178 G C 1.203 176.148 174.900 0.075 0.000 1.128 178 G CA 0.711 45.858 45.100 0.079 0.000 0.792 178 G HN 0.280 nan 8.290 nan 0.000 0.539 179 T N 0.881 115.499 114.554 0.106 0.000 2.665 179 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 179 T C 2.516 177.284 174.700 0.113 0.000 1.035 179 T CA 1.226 63.415 62.100 0.148 0.000 1.151 179 T CB -0.095 68.882 68.868 0.181 0.000 0.862 179 T HN 0.313 nan 8.240 nan 0.000 0.438 180 R N 0.446 120.980 120.500 0.058 0.000 2.115 180 R HA 0.080 4.419 4.340 -0.001 0.000 0.230 180 R C 1.863 178.216 176.300 0.088 0.000 1.111 180 R CA 0.953 57.097 56.100 0.074 0.000 0.976 180 R CB -0.002 30.324 30.300 0.044 0.000 0.870 180 R HN 0.311 nan 8.270 nan 0.000 0.445 181 R N 1.180 121.715 120.500 0.059 0.000 2.586 181 R HA 0.113 4.452 4.340 -0.001 0.000 0.336 181 R C -0.343 176.001 176.300 0.073 0.000 1.060 181 R CA -0.278 55.866 56.100 0.073 0.000 1.079 181 R CB 0.405 30.730 30.300 0.041 0.000 1.317 181 R HN 0.179 nan 8.270 nan 0.000 0.568 182 R N 0.745 121.304 120.500 0.097 0.000 2.679 182 R HA 0.051 4.391 4.340 -0.001 0.000 0.268 182 R C 0.714 177.041 176.300 0.044 0.000 1.044 182 R CA -0.151 56.006 56.100 0.095 0.000 1.105 182 R CB 0.742 31.131 30.300 0.148 0.000 0.989 182 R HN 0.014 nan 8.270 nan 0.000 0.447 183 R N 1.071 121.515 120.500 -0.092 0.000 2.120 183 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 183 R C -0.183 176.073 176.300 -0.073 0.000 1.123 183 R CA 1.650 57.527 56.100 -0.372 0.000 0.975 183 R CB 0.168 29.809 30.300 -1.098 0.000 0.866 183 R HN 0.918 nan 8.270 nan 0.000 0.446 184 S N -2.875 112.889 115.700 0.107 0.000 2.595 184 S HA 0.067 4.537 4.470 -0.001 0.000 0.270 184 S C 0.151 174.916 174.600 0.275 0.000 1.145 184 S CA -0.859 57.486 58.200 0.242 0.000 0.825 184 S CB 0.597 64.007 63.200 0.351 0.000 1.107 184 S HN 0.028 nan 8.310 nan 0.000 0.461 185 L N 2.032 123.431 121.223 0.293 0.000 2.042 185 L HA 0.107 4.446 4.340 -0.001 0.000 0.210 185 L C 2.498 179.560 176.870 0.319 0.000 1.076 185 L CA 2.528 57.558 54.840 0.318 0.000 0.749 185 L CB -0.841 41.382 42.059 0.274 0.000 0.893 185 L HN 0.965 nan 8.230 nan 0.000 0.432 186 K N -0.581 119.970 120.400 0.253 0.000 2.103 186 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 186 K C 1.965 178.655 176.600 0.151 0.000 1.048 186 K CA 1.427 57.797 56.287 0.138 0.000 0.930 186 K CB -0.285 32.190 32.500 -0.042 0.000 0.716 186 K HN 0.461 nan 8.250 nan 0.000 0.444 187 A N 1.147 124.173 122.820 0.344 0.000 1.883 187 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 187 A C 2.115 179.803 177.584 0.174 0.000 1.186 187 A CA 1.812 54.100 52.037 0.419 0.000 0.624 187 A CB -0.687 18.623 19.000 0.518 0.000 0.822 187 A HN 0.607 nan 8.150 nan 0.000 0.444 188 Q N -0.734 119.134 119.800 0.113 0.000 2.167 188 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 188 Q C 1.699 177.445 176.000 -0.422 0.000 0.970 188 Q CA 1.727 57.458 55.803 -0.120 0.000 0.855 188 Q CB -0.189 28.516 28.738 -0.054 0.000 0.911 188 Q HN 0.699 nan 8.270 nan 0.000 0.438 189 D N -0.120 120.167 120.400 -0.188 0.000 2.117 189 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 189 D C 1.841 178.069 176.300 -0.120 0.000 0.987 189 D CA 1.115 55.043 54.000 -0.119 0.000 0.829 189 D CB -0.078 40.901 40.800 0.298 0.000 0.961 189 D HN 0.300 nan 8.370 nan 0.000 0.460 190 L N 0.237 121.429 121.223 -0.051 0.000 2.083 190 L HA -0.039 4.300 4.340 -0.001 0.000 0.209 190 L C 1.307 178.113 176.870 -0.107 0.000 1.083 190 L CA 0.200 55.014 54.840 -0.044 0.000 0.752 190 L CB -0.783 41.288 42.059 0.020 0.000 0.899 190 L HN 0.270 nan 8.230 nan 0.000 0.433 194 G N 1.510 110.231 108.800 -0.131 0.000 2.402 194 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.216 194 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.216 194 G C 0.883 175.755 174.900 -0.048 0.000 1.162 194 G CA 0.448 45.509 45.100 -0.065 0.000 0.777 194 G HN 0.115 nan 8.290 nan 0.000 0.539 198 A N 1.522 124.427 122.820 0.143 0.000 1.883 198 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 198 A C 1.968 179.732 177.584 0.300 0.000 1.186 198 A CA 2.073 54.258 52.037 0.248 0.000 0.624 198 A CB -0.762 18.421 19.000 0.305 0.000 0.822 198 A HN 0.122 nan 8.150 nan 0.000 0.444 199 V N 1.151 121.246 119.914 0.302 0.000 2.252 199 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 199 V C 2.117 178.206 176.094 -0.009 0.000 1.056 199 V CA 2.249 64.588 62.300 0.064 0.000 1.022 199 V CB -0.914 30.942 31.823 0.056 0.000 0.641 199 V HN 0.582 nan 8.190 nan 0.000 0.445 200 N N 0.526 119.249 118.700 0.038 0.000 2.512 200 N HA -0.059 4.680 4.740 -0.001 0.000 0.183 200 N C 1.747 177.269 175.510 0.020 0.000 1.073 200 N CA 1.148 54.211 53.050 0.021 0.000 0.911 200 N CB -0.171 38.337 38.487 0.036 0.000 0.964 200 N HN 0.570 nan 8.380 nan 0.000 0.447 201 G N 0.021 108.843 108.800 0.037 0.000 2.448 201 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 201 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 201 G C 0.712 175.620 174.900 0.015 0.000 1.135 201 G CA 0.389 45.510 45.100 0.035 0.000 0.784 201 G HN 0.259 nan 8.290 nan 0.000 0.543 202 N N -0.775 117.917 118.700 -0.012 0.000 2.732 202 N HA 0.179 4.919 4.740 -0.001 0.000 0.230 202 N C -2.088 173.367 175.510 -0.091 0.000 1.487 202 N CA -1.213 51.815 53.050 -0.038 0.000 0.765 202 N CB 1.378 39.851 38.487 -0.023 0.000 1.384 202 N HN -0.074 nan 8.380 nan 0.000 0.530 203 P HA 0.036 nan 4.420 nan 0.000 0.222 203 P C 1.052 178.295 177.300 -0.096 0.000 1.153 203 P CA 1.290 64.331 63.100 -0.099 0.000 0.798 203 P CB 0.084 31.751 31.700 -0.055 0.000 0.796 204 D N 0.895 121.255 120.400 -0.067 0.000 2.133 204 D HA -0.230 4.409 4.640 -0.001 0.000 0.195 204 D C 2.196 178.453 176.300 -0.071 0.000 0.997 204 D CA 1.628 55.595 54.000 -0.055 0.000 0.840 204 D CB -0.803 39.976 40.800 -0.036 0.000 0.947 204 D HN 0.200 nan 8.370 nan 0.000 0.452 205 R N -0.554 119.891 120.500 -0.092 0.000 2.075 205 R HA -0.022 4.317 4.340 -0.001 0.000 0.220 205 R C 1.723 177.905 176.300 -0.197 0.000 1.118 205 R CA 0.863 56.901 56.100 -0.102 0.000 0.986 205 R CB 0.107 30.362 30.300 -0.074 0.000 0.884 205 R HN 0.243 nan 8.270 nan 0.000 0.439 206 N N 0.252 118.752 118.700 -0.335 0.000 2.416 206 N HA -0.078 4.661 4.740 -0.001 0.000 0.177 206 N C 1.523 176.687 175.510 -0.576 0.000 1.036 206 N CA 0.659 53.260 53.050 -0.749 0.000 0.901 206 N CB 0.118 37.987 38.487 -1.030 0.000 0.976 206 N HN -0.010 nan 8.380 nan 0.000 0.444 207 K N 0.562 120.786 120.400 -0.293 0.000 2.097 207 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 207 K C 2.255 178.780 176.600 -0.126 0.000 1.049 207 K CA 1.201 57.383 56.287 -0.175 0.000 0.933 207 K CB -0.786 31.655 32.500 -0.098 0.000 0.717 207 K HN 0.576 nan 8.250 nan 0.000 0.442 208 S N 0.446 116.081 115.700 -0.108 0.000 2.522 208 S HA 0.070 4.539 4.470 -0.001 0.000 0.227 208 S C 1.796 176.382 174.600 -0.024 0.000 0.986 208 S CA 0.718 58.886 58.200 -0.052 0.000 0.929 208 S CB -0.336 62.845 63.200 -0.032 0.000 0.769 208 S HN 0.358 nan 8.310 nan 0.000 0.529 209 L N 0.029 121.228 121.223 -0.040 0.000 2.416 209 L HA 0.388 4.727 4.340 -0.001 0.000 0.216 209 L C 0.586 177.514 176.870 0.097 0.000 1.098 209 L CA -0.074 54.833 54.840 0.111 0.000 0.840 209 L CB -0.140 42.079 42.059 0.266 0.000 0.981 209 L HN 0.290 nan 8.230 nan 0.000 0.462 210 L N 0.780 121.999 121.223 -0.007 0.000 2.283 210 L HA 0.142 4.482 4.340 -0.001 0.000 0.287 210 L C 0.816 177.596 176.870 -0.150 0.000 1.073 210 L CA 0.448 55.152 54.840 -0.227 0.000 0.822 210 L CB 0.694 42.693 42.059 -0.099 0.000 1.186 210 L HN 0.035 nan 8.230 nan 0.000 0.436 211 L N 4.904 126.031 121.223 -0.160 0.000 2.109 211 L HA 0.240 4.579 4.340 -0.001 0.000 0.207 211 L C 1.326 178.179 176.870 -0.029 0.000 1.086 211 L CA 0.884 55.693 54.840 -0.052 0.000 0.760 211 L CB -0.701 41.353 42.059 -0.008 0.000 0.910 211 L HN 0.929 nan 8.230 nan 0.000 0.437 212 G N -1.298 107.472 108.800 -0.051 0.000 2.288 212 G HA2 0.052 4.011 3.960 -0.001 0.000 0.227 212 G HA3 0.052 4.011 3.960 -0.001 0.000 0.227 212 G C -1.042 173.880 174.900 0.035 0.000 1.339 212 G CA -0.070 45.035 45.100 0.010 0.000 1.057 212 G HN -0.037 nan 8.290 nan 0.000 0.470 213 T N -1.314 113.302 114.554 0.102 0.000 2.909 213 T HA 0.592 4.942 4.350 -0.001 0.000 0.299 213 T C 1.620 176.443 174.700 0.205 0.000 1.073 213 T CA 1.062 63.253 62.100 0.151 0.000 0.999 213 T CB 1.438 70.395 68.868 0.148 0.000 1.098 213 T HN 1.882 nan 8.240 nan 0.000 0.477 214 S N 3.158 119.023 115.700 0.274 0.000 2.447 214 S HA -0.024 4.446 4.470 -0.001 0.000 0.233 214 S C 0.870 175.647 174.600 0.295 0.000 1.006 214 S CA 0.288 58.679 58.200 0.319 0.000 0.957 214 S CB -0.386 63.133 63.200 0.533 0.000 0.773 214 S HN 0.717 nan 8.310 nan 0.000 0.507 215 N N 1.365 120.245 118.700 0.301 0.000 2.401 215 N HA 0.200 4.940 4.740 -0.001 0.000 0.255 215 N C 0.809 176.472 175.510 0.255 0.000 1.110 215 N CA -0.101 53.126 53.050 0.296 0.000 0.949 215 N CB 0.554 39.301 38.487 0.434 0.000 1.110 215 N HN 0.331 nan 8.380 nan 0.000 0.490 216 I N 3.025 123.710 120.570 0.190 0.000 2.179 216 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 216 I C 2.148 178.310 176.117 0.075 0.000 1.088 216 I CA 0.696 62.109 61.300 0.189 0.000 1.357 216 I CB -0.140 37.977 38.000 0.195 0.000 1.051 216 I HN 0.466 nan 8.210 nan 0.000 0.409 217 L N 0.520 121.728 121.223 -0.026 0.000 2.012 217 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 217 L C 2.234 178.998 176.870 -0.176 0.000 1.073 217 L CA 2.039 56.764 54.840 -0.193 0.000 0.748 217 L CB -0.694 41.178 42.059 -0.312 0.000 0.891 217 L HN 0.031 nan 8.230 nan 0.000 0.431 218 F N -0.461 119.533 119.950 0.074 0.000 2.234 218 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 218 F C 2.460 178.365 175.800 0.176 0.000 1.087 218 F CA 0.926 59.025 58.000 0.164 0.000 1.340 218 F CB -1.242 37.868 39.000 0.182 0.000 1.031 218 F HN 0.171 nan 8.300 nan 0.000 0.500 219 A N -0.160 122.836 122.820 0.295 0.000 1.902 219 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 219 A C 2.295 179.968 177.584 0.147 0.000 1.181 219 A CA 1.898 54.085 52.037 0.250 0.000 0.623 219 A CB -0.705 18.463 19.000 0.281 0.000 0.818 219 A HN 0.347 nan 8.150 nan 0.000 0.443 220 K N -0.137 120.193 120.400 -0.116 0.000 2.057 220 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 220 K C 2.167 178.634 176.600 -0.222 0.000 1.050 220 K CA 1.698 57.692 56.287 -0.489 0.000 0.935 220 K CB -0.174 31.741 32.500 -0.975 0.000 0.715 220 K HN 0.442 nan 8.250 nan 0.000 0.439 221 K N -0.542 119.769 120.400 -0.149 0.000 2.057 221 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 221 K C 1.260 177.679 176.600 -0.303 0.000 1.050 221 K CA 1.425 57.572 56.287 -0.234 0.000 0.935 221 K CB -0.041 32.309 32.500 -0.250 0.000 0.715 221 K HN 0.176 nan 8.250 nan 0.000 0.439 222 Y N -0.313 120.029 120.300 0.069 0.000 2.466 222 Y HA 0.234 4.784 4.550 -0.001 0.000 0.272 222 Y C 1.064 176.997 175.900 0.053 0.000 1.169 222 Y CA 0.421 58.561 58.100 0.067 0.000 1.285 222 Y CB 0.970 39.478 38.460 0.081 0.000 1.078 222 Y HN 0.356 nan 8.280 nan 0.000 0.523 223 G N 0.901 109.783 108.800 0.136 0.000 2.176 223 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.252 223 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.252 223 G C 0.006 174.986 174.900 0.134 0.000 1.024 223 G CA 0.314 45.485 45.100 0.118 0.000 0.755 223 G HN 0.448 nan 8.290 nan 0.000 0.507 224 V N -3.824 116.187 119.914 0.162 0.000 3.166 224 V HA 0.864 4.984 4.120 -0.001 0.000 0.317 224 V C 0.595 176.780 176.094 0.152 0.000 1.136 224 V CA -1.129 61.249 62.300 0.129 0.000 1.035 224 V CB 1.797 33.682 31.823 0.105 0.000 1.110 224 V HN 0.427 nan 8.190 nan 0.000 0.450 225 K N 2.271 122.734 120.400 0.105 0.000 2.322 225 K HA 0.436 4.755 4.320 -0.001 0.000 0.283 225 K C -2.518 174.156 176.600 0.124 0.000 1.042 225 K CA -1.701 54.643 56.287 0.096 0.000 0.958 225 K CB 1.079 33.610 32.500 0.052 0.000 0.984 225 K HN 0.651 nan 8.250 nan 0.000 0.473 226 P HA 0.147 nan 4.420 nan 0.000 0.280 226 P C -0.777 176.589 177.300 0.110 0.000 1.244 226 P CA -0.261 62.934 63.100 0.158 0.000 0.784 226 P CB 0.681 32.495 31.700 0.190 0.000 0.913 227 I N 2.490 123.133 120.570 0.121 0.000 2.433 227 I HA 0.658 4.828 4.170 -0.001 0.000 0.292 227 I C 0.746 176.923 176.117 0.100 0.000 1.001 227 I CA -0.375 60.977 61.300 0.086 0.000 1.119 227 I CB 1.379 39.414 38.000 0.059 0.000 1.289 227 I HN 0.485 nan 8.210 nan 0.000 0.438 228 G N 3.762 112.611 108.800 0.080 0.000 2.733 228 G HA2 0.658 4.617 3.960 -0.001 0.000 0.297 228 G HA3 0.658 4.617 3.960 -0.001 0.000 0.297 228 G C -1.285 173.654 174.900 0.065 0.000 1.422 228 G CA -0.245 44.928 45.100 0.120 0.000 0.942 228 G HN 0.458 nan 8.290 nan 0.000 0.510 229 T N 0.003 114.574 114.554 0.028 0.000 2.916 229 T HA 0.567 4.916 4.350 -0.001 0.000 0.292 229 T C 0.081 174.739 174.700 -0.070 0.000 1.064 229 T CA -0.441 61.627 62.100 -0.053 0.000 1.011 229 T CB 2.136 70.899 68.868 -0.175 0.000 1.152 229 T HN 0.720 nan 8.240 nan 0.000 0.510 230 V N 1.636 121.378 119.914 -0.288 0.000 2.901 230 V HA 0.489 4.608 4.120 -0.001 0.000 0.307 230 V C 0.339 176.239 176.094 -0.324 0.000 1.084 230 V CA 0.289 62.261 62.300 -0.545 0.000 1.184 230 V CB 0.398 31.516 31.823 -1.176 0.000 0.941 230 V HN 1.059 nan 8.190 nan 0.000 0.493 231 A N 4.804 127.533 122.820 -0.152 0.000 2.288 231 A HA 0.518 4.837 4.320 -0.001 0.000 0.328 231 A C 0.970 178.533 177.584 -0.036 0.000 1.123 231 A CA -0.389 51.545 52.037 -0.172 0.000 0.861 231 A CB 0.496 19.429 19.000 -0.111 0.000 1.272 231 A HN 1.032 nan 8.150 nan 0.000 0.490 232 H N 0.459 119.521 119.070 -0.014 0.000 2.422 232 H HA -0.167 4.388 4.556 -0.001 0.000 0.298 232 H C 1.861 177.249 175.328 0.099 0.000 1.098 232 H CA 2.081 58.117 56.048 -0.020 0.000 1.315 232 H CB 0.021 29.747 29.762 -0.060 0.000 1.382 232 H HN 0.931 nan 8.280 nan 0.000 0.523 233 E N 0.445 120.865 120.200 0.367 0.000 2.265 233 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 233 E C 2.164 179.115 176.600 0.585 0.000 0.996 233 E CA 0.484 57.150 56.400 0.443 0.000 0.832 233 E CB -0.620 29.431 29.700 0.586 0.000 0.756 233 E HN 0.560 nan 8.360 nan 0.000 0.491 234 W N 2.164 123.678 121.300 0.358 0.000 2.329 234 W HA -0.135 4.524 4.660 -0.001 0.000 0.324 234 W C 1.334 178.040 176.519 0.311 0.000 1.222 234 W CA 1.330 58.902 57.345 0.378 0.000 1.270 234 W CB -0.280 29.310 29.460 0.217 0.000 1.167 234 W HN 0.020 nan 8.180 nan 0.000 0.467 238 V N 2.342 122.026 119.914 -0.383 0.000 2.324 238 V HA -0.139 3.980 4.120 -0.001 0.000 0.250 238 V C 3.266 179.170 176.094 -0.317 0.000 1.060 238 V CA 3.152 65.206 62.300 -0.410 0.000 1.042 238 V CB -0.895 30.723 31.823 -0.342 0.000 0.650 238 V HN 0.590 nan 8.190 nan 0.000 0.450 239 A N -0.915 121.729 122.820 -0.294 0.000 1.898 239 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 239 A C 2.443 179.654 177.584 -0.622 0.000 1.181 239 A CA 2.041 53.728 52.037 -0.582 0.000 0.620 239 A CB -0.572 17.909 19.000 -0.866 0.000 0.819 239 A HN 0.505 nan 8.150 nan 0.000 0.442 240 S N -0.277 115.189 115.700 -0.391 0.000 2.428 240 S HA -0.015 4.455 4.470 -0.001 0.000 0.230 240 S C 1.712 176.183 174.600 -0.216 0.000 1.014 240 S CA 0.935 58.998 58.200 -0.229 0.000 0.957 240 S CB -0.458 62.642 63.200 -0.167 0.000 0.784 240 S HN 0.526 nan 8.310 nan 0.000 0.499 241 I N 0.936 121.338 120.570 -0.280 0.000 2.118 241 I HA -0.185 3.984 4.170 -0.001 0.000 0.241 241 I C 2.248 178.284 176.117 -0.135 0.000 1.070 241 I CA 1.460 62.624 61.300 -0.227 0.000 1.327 241 I CB -0.116 37.712 38.000 -0.287 0.000 1.034 241 I HN 0.297 nan 8.210 nan 0.000 0.405 242 S N -0.730 114.894 115.700 -0.127 0.000 2.730 242 S HA 0.078 4.547 4.470 -0.001 0.000 0.244 242 S C 0.465 175.041 174.600 -0.040 0.000 1.022 242 S CA -0.347 57.816 58.200 -0.063 0.000 1.014 242 S CB -0.170 63.007 63.200 -0.038 0.000 0.963 242 S HN 0.425 nan 8.310 nan 0.000 0.540 243 E N 1.033 121.194 120.200 -0.066 0.000 2.660 243 E HA -0.215 4.134 4.350 -0.001 0.000 0.260 243 E C -0.801 175.839 176.600 0.068 0.000 1.122 243 E CA 0.816 57.250 56.400 0.056 0.000 0.755 243 E CB -1.727 28.059 29.700 0.145 0.000 1.345 243 E HN 0.542 nan 8.360 nan 0.000 0.421 244 D N -0.340 120.015 120.400 -0.075 0.000 2.483 244 D HA 0.131 4.770 4.640 -0.001 0.000 0.220 244 D C 0.442 176.665 176.300 -0.128 0.000 1.173 244 D CA -0.118 53.880 54.000 -0.003 0.000 0.964 244 D CB -0.178 40.655 40.800 0.056 0.000 1.046 244 D HN 0.116 nan 8.370 nan 0.000 0.517 245 Y N 1.702 121.917 120.300 -0.142 0.000 2.286 245 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 245 Y C 2.003 177.769 175.900 -0.225 0.000 1.124 245 Y CA 0.239 58.165 58.100 -0.289 0.000 1.178 245 Y CB -0.104 38.084 38.460 -0.453 0.000 1.010 245 Y HN 0.329 nan 8.280 nan 0.000 0.536 246 L N -0.390 120.789 121.223 -0.074 0.000 2.127 246 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 246 L C 1.195 177.851 176.870 -0.356 0.000 1.089 246 L CA 2.125 56.823 54.840 -0.238 0.000 0.757 246 L CB -0.433 41.423 42.059 -0.338 0.000 0.899 246 L HN 0.301 nan 8.230 nan 0.000 0.434 247 H N -2.191 116.895 119.070 0.025 0.000 2.594 247 H HA 0.391 4.947 4.556 -0.001 0.000 0.279 247 H C 1.835 177.175 175.328 0.020 0.000 1.042 247 H CA 0.407 56.468 56.048 0.021 0.000 1.177 247 H CB 0.153 29.927 29.762 0.020 0.000 1.524 247 H HN 0.334 nan 8.280 nan 0.000 0.537 248 A N 1.127 123.998 122.820 0.085 0.000 1.873 248 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 248 A C 2.118 179.793 177.584 0.152 0.000 1.186 248 A CA 1.480 53.573 52.037 0.093 0.000 0.616 248 A CB -0.207 18.842 19.000 0.082 0.000 0.823 248 A HN 0.359 nan 8.150 nan 0.000 0.442 249 N N -0.157 118.652 118.700 0.182 0.000 2.069 249 N HA -0.157 4.582 4.740 -0.001 0.000 0.191 249 N C 1.940 177.474 175.510 0.040 0.000 1.031 249 N CA 1.724 54.866 53.050 0.155 0.000 0.852 249 N CB -0.301 38.278 38.487 0.153 0.000 1.018 249 N HN 0.441 nan 8.380 nan 0.000 0.423 250 K N 1.445 121.825 120.400 -0.034 0.000 2.002 250 K HA -0.038 4.281 4.320 -0.001 0.000 0.209 250 K C 1.700 178.321 176.600 0.035 0.000 1.048 250 K CA 1.144 57.359 56.287 -0.121 0.000 0.930 250 K CB -0.548 31.906 32.500 -0.076 0.000 0.714 250 K HN 0.300 nan 8.250 nan 0.000 0.438 251 N N 0.817 119.584 118.700 0.111 0.000 2.149 251 N HA -0.024 4.715 4.740 -0.001 0.000 0.188 251 N C 1.070 176.725 175.510 0.242 0.000 1.019 251 N CA 1.148 54.296 53.050 0.164 0.000 0.857 251 N CB -0.963 37.604 38.487 0.134 0.000 0.997 251 N HN 0.553 nan 8.380 nan 0.000 0.426 255 C N 1.500 121.059 119.300 0.432 0.000 2.429 255 C HA -0.082 4.377 4.460 -0.001 0.000 0.277 255 C C 2.413 177.642 174.990 0.398 0.000 1.262 255 C CA 0.494 59.762 59.018 0.417 0.000 1.733 255 C CB -0.956 27.157 27.740 0.621 0.000 2.010 255 C HN 0.501 nan 8.230 nan 0.000 0.483 256 W N 1.279 122.806 121.300 0.379 0.000 2.315 256 W HA -0.177 4.483 4.660 -0.001 0.000 0.323 256 W C 2.220 178.806 176.519 0.112 0.000 1.233 256 W CA 1.625 59.061 57.345 0.152 0.000 1.267 256 W CB -0.643 28.967 29.460 0.251 0.000 1.160 256 W HN 0.287 nan 8.180 nan 0.000 0.474 257 I N 1.115 121.901 120.570 0.360 0.000 2.163 257 I HA -0.398 3.771 4.170 -0.001 0.000 0.243 257 I C 2.015 178.146 176.117 0.023 0.000 1.085 257 I CA 1.625 63.029 61.300 0.172 0.000 1.347 257 I CB -0.809 37.331 38.000 0.233 0.000 1.044 257 I HN -0.028 nan 8.210 nan 0.000 0.408 258 N N 0.057 118.779 118.700 0.036 0.000 2.289 258 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 258 N C 1.751 177.156 175.510 -0.176 0.000 1.016 258 N CA 1.473 54.498 53.050 -0.041 0.000 0.872 258 N CB -0.405 38.083 38.487 0.001 0.000 0.973 258 N HN 0.357 nan 8.380 nan 0.000 0.433 259 T N -0.583 113.762 114.554 -0.349 0.000 2.852 259 T HA 0.093 4.443 4.350 -0.001 0.000 0.256 259 T C 1.086 175.353 174.700 -0.721 0.000 1.038 259 T CA 0.759 62.448 62.100 -0.685 0.000 1.141 259 T CB -0.061 68.113 68.868 -1.156 0.000 0.869 259 T HN 0.128 nan 8.240 nan 0.000 0.439 260 F N 0.829 120.586 119.950 -0.320 0.000 2.717 260 F HA 0.505 5.032 4.527 -0.001 0.000 0.297 260 F C 1.451 177.119 175.800 -0.221 0.000 1.113 260 F CA -0.201 57.629 58.000 -0.283 0.000 1.319 260 F CB 0.028 38.734 39.000 -0.489 0.000 1.097 260 F HN 0.288 nan 8.300 nan 0.000 0.595 261 G N 0.400 109.175 108.800 -0.041 0.000 2.788 261 G HA2 0.152 4.112 3.960 -0.001 0.000 0.686 261 G HA3 0.152 4.112 3.960 -0.001 0.000 0.686 261 G C 0.650 175.507 174.900 -0.073 0.000 1.147 261 G CA -0.568 44.502 45.100 -0.050 0.000 0.755 261 G HN 0.434 nan 8.290 nan 0.000 0.634 262 A N 1.285 124.070 122.820 -0.058 0.000 1.933 262 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 262 A C 2.187 179.706 177.584 -0.109 0.000 1.175 262 A CA 2.151 54.147 52.037 -0.067 0.000 0.628 262 A CB -0.277 18.694 19.000 -0.049 0.000 0.814 262 A HN 0.762 nan 8.150 nan 0.000 0.444 263 K N -0.119 120.220 120.400 -0.100 0.000 2.486 263 K HA 0.016 4.336 4.320 -0.001 0.000 0.194 263 K C 0.096 176.594 176.600 -0.170 0.000 1.033 263 K CA 0.487 56.710 56.287 -0.105 0.000 1.004 263 K CB -0.028 32.430 32.500 -0.071 0.000 0.798 263 K HN 0.377 nan 8.250 nan 0.000 0.495 264 N N 0.450 118.998 118.700 -0.254 0.000 2.238 264 N HA 0.098 4.838 4.740 -0.001 0.000 0.222 264 N C 0.981 176.260 175.510 -0.384 0.000 1.133 264 N CA 0.074 52.834 53.050 -0.482 0.000 0.854 264 N CB 0.903 38.861 38.487 -0.882 0.000 1.041 264 N HN 0.091 nan 8.380 nan 0.000 0.510 265 A N 0.753 123.421 122.820 -0.253 0.000 1.902 265 A HA 0.275 4.594 4.320 -0.001 0.000 0.217 265 A C 1.456 178.965 177.584 -0.125 0.000 1.181 265 A CA 1.695 53.575 52.037 -0.261 0.000 0.623 265 A CB -0.613 17.889 19.000 -0.829 0.000 0.818 265 A HN 0.410 nan 8.150 nan 0.000 0.443 266 G N -1.719 107.021 108.800 -0.101 0.000 2.488 266 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.237 266 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.237 266 G C -0.256 174.783 174.900 0.231 0.000 1.209 266 G CA -0.172 44.960 45.100 0.054 0.000 0.929 266 G HN 0.777 nan 8.290 nan 0.000 0.578 267 L N 1.211 122.550 121.223 0.194 0.000 2.307 267 L HA 0.667 5.006 4.340 -0.001 0.000 0.282 267 L C 1.042 177.978 176.870 0.110 0.000 1.051 267 L CA -0.339 54.602 54.840 0.168 0.000 0.804 267 L CB 1.614 43.671 42.059 -0.004 0.000 1.197 267 L HN 1.065 nan 8.230 nan 0.000 0.431 268 A N 3.524 126.298 122.820 -0.077 0.000 2.366 268 A HA 0.477 4.796 4.320 -0.001 0.000 0.272 268 A C -0.639 176.578 177.584 -0.613 0.000 1.135 268 A CA -0.410 51.289 52.037 -0.563 0.000 0.804 268 A CB 0.625 19.047 19.000 -0.962 0.000 1.064 268 A HN 0.547 nan 8.150 nan 0.000 0.499 269 L N 3.723 124.558 121.223 -0.646 0.000 2.261 269 L HA 0.401 4.741 4.340 -0.001 0.000 0.289 269 L C 1.418 177.774 176.870 -0.856 0.000 1.059 269 L CA 0.822 55.273 54.840 -0.649 0.000 0.816 269 L CB 0.922 42.629 42.059 -0.587 0.000 1.191 269 L HN 0.827 nan 8.230 nan 0.000 0.431 270 T N -1.212 112.833 114.554 -0.848 0.000 3.037 270 T HA 0.035 4.384 4.350 -0.001 0.000 0.251 270 T C 0.885 175.329 174.700 -0.427 0.000 1.079 270 T CA 0.554 62.011 62.100 -1.072 0.000 1.067 270 T CB -0.164 68.205 68.868 -0.832 0.000 0.948 270 T HN 0.645 nan 8.240 nan 0.000 0.496 271 D N 0.789 121.034 120.400 -0.260 0.000 2.349 271 D HA 0.027 4.666 4.640 -0.001 0.000 0.214 271 D C 1.323 177.579 176.300 -0.073 0.000 1.063 271 D CA 0.131 54.071 54.000 -0.101 0.000 0.847 271 D CB -0.485 40.262 40.800 -0.089 0.000 0.933 271 D HN 0.261 nan 8.370 nan 0.000 0.513 272 T N 0.398 114.879 114.554 -0.121 0.000 2.665 272 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 272 T C 0.555 175.036 174.700 -0.365 0.000 1.035 272 T CA 1.069 63.013 62.100 -0.259 0.000 1.151 272 T CB -0.265 68.334 68.868 -0.447 0.000 0.862 272 T HN 0.167 nan 8.240 nan 0.000 0.438 273 F N 1.252 121.261 119.950 0.100 0.000 2.850 273 F HA 0.551 5.078 4.527 -0.001 0.000 0.306 273 F C 1.212 177.110 175.800 0.162 0.000 1.162 273 F CA -1.195 56.885 58.000 0.133 0.000 1.327 273 F CB -0.268 38.850 39.000 0.198 0.000 0.953 273 F HN 0.270 nan 8.300 nan 0.000 0.507 274 G N 0.195 109.085 108.800 0.149 0.000 2.999 274 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.686 274 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.686 274 G C 0.658 175.663 174.900 0.176 0.000 1.057 274 G CA -0.229 44.925 45.100 0.090 0.000 0.784 274 G HN 0.201 nan 8.290 nan 0.000 0.575 275 T N 1.452 116.066 114.554 0.099 0.000 2.759 275 T HA -0.123 4.226 4.350 -0.001 0.000 0.269 275 T C 2.048 176.829 174.700 0.134 0.000 1.042 275 T CA 2.041 64.199 62.100 0.096 0.000 1.140 275 T CB -0.257 68.666 68.868 0.092 0.000 0.864 275 T HN 0.641 nan 8.240 nan 0.000 0.455 276 D N 0.889 121.386 120.400 0.161 0.000 2.133 276 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 276 D C 1.945 178.324 176.300 0.132 0.000 0.997 276 D CA 1.330 55.422 54.000 0.152 0.000 0.840 276 D CB -0.501 40.437 40.800 0.229 0.000 0.947 276 D HN 0.469 nan 8.370 nan 0.000 0.452 277 D N -1.015 119.506 120.400 0.203 0.000 2.117 277 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 277 D C 1.906 178.270 176.300 0.106 0.000 0.982 277 D CA 0.489 54.560 54.000 0.117 0.000 0.828 277 D CB -0.208 40.693 40.800 0.167 0.000 0.967 277 D HN 0.105 nan 8.370 nan 0.000 0.464 278 F N 0.833 120.782 119.950 -0.002 0.000 2.095 278 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 278 F C 1.824 177.550 175.800 -0.124 0.000 1.104 278 F CA 1.308 59.251 58.000 -0.095 0.000 1.232 278 F CB -0.228 38.652 39.000 -0.199 0.000 0.987 278 F HN 0.005 nan 8.300 nan 0.000 0.475 279 L N 0.136 121.327 121.223 -0.053 0.000 2.191 279 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 279 L C 2.348 179.158 176.870 -0.101 0.000 1.103 279 L CA 1.227 55.948 54.840 -0.197 0.000 0.769 279 L CB -0.712 41.182 42.059 -0.275 0.000 0.908 279 L HN 0.101 nan 8.230 nan 0.000 0.438 280 K N -0.026 120.344 120.400 -0.049 0.000 2.218 280 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 280 K C 1.878 178.468 176.600 -0.018 0.000 1.046 280 K CA 1.769 58.058 56.287 0.002 0.000 0.933 280 K CB -0.121 32.386 32.500 0.012 0.000 0.728 280 K HN 0.405 nan 8.250 nan 0.000 0.454 281 S N -0.813 114.812 115.700 -0.125 0.000 2.578 281 S HA 0.102 4.571 4.470 -0.001 0.000 0.231 281 S C 0.118 174.661 174.600 -0.096 0.000 0.994 281 S CA -0.677 57.445 58.200 -0.130 0.000 0.956 281 S CB 0.087 63.155 63.200 -0.221 0.000 0.870 281 S HN 0.101 nan 8.310 nan 0.000 0.494 282 F N 4.041 123.807 119.950 -0.307 0.000 2.541 282 F HA 0.568 5.095 4.527 -0.001 0.000 0.351 282 F C 0.403 176.290 175.800 0.145 0.000 1.209 282 F CA -1.317 56.567 58.000 -0.194 0.000 1.277 282 F CB -0.580 38.223 39.000 -0.327 0.000 1.632 282 F HN 0.132 nan 8.300 nan 0.000 0.619 283 R N 2.741 123.313 120.500 0.119 0.000 2.817 283 R HA 0.455 4.794 4.340 -0.001 0.000 0.268 283 R C -2.773 173.575 176.300 0.080 0.000 1.027 283 R CA -2.255 53.877 56.100 0.054 0.000 0.928 283 R CB 1.236 31.585 30.300 0.082 0.000 1.228 283 R HN 0.111 nan 8.270 nan 0.000 0.469 284 P HA -0.011 nan 4.420 nan 0.000 0.267 284 P C -1.771 175.499 177.300 -0.049 0.000 1.200 284 P CA -0.660 62.424 63.100 -0.027 0.000 0.772 284 P CB 0.339 32.017 31.700 -0.037 0.000 0.855 285 P HA -0.085 nan 4.420 nan 0.000 0.231 285 P C 0.762 177.957 177.300 -0.176 0.000 1.168 285 P CA 1.191 64.156 63.100 -0.225 0.000 0.779 285 P CB -0.089 31.439 31.700 -0.286 0.000 0.844 286 Y N 1.989 122.361 120.300 0.121 0.000 2.128 286 Y HA -0.180 4.370 4.550 -0.001 0.000 0.284 286 Y C 2.798 178.825 175.900 0.211 0.000 1.154 286 Y CA 1.914 60.178 58.100 0.273 0.000 1.149 286 Y CB -1.606 37.055 38.460 0.335 0.000 0.976 286 Y HN 0.062 nan 8.280 nan 0.000 0.505 287 S N -1.047 114.633 115.700 -0.034 0.000 2.515 287 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 287 S C 1.104 175.675 174.600 -0.047 0.000 0.987 287 S CA 1.179 59.101 58.200 -0.465 0.000 0.936 287 S CB -0.162 62.629 63.200 -0.681 0.000 0.766 287 S HN 0.390 nan 8.310 nan 0.000 0.528 288 D N 1.450 121.864 120.400 0.024 0.000 2.338 288 D HA 0.337 4.976 4.640 -0.001 0.000 0.208 288 D C 2.053 178.392 176.300 0.065 0.000 0.997 288 D CA 0.899 54.917 54.000 0.030 0.000 0.880 288 D CB -0.113 40.682 40.800 -0.008 0.000 0.980 288 D HN 0.502 nan 8.370 nan 0.000 0.509 289 A N 0.290 123.178 122.820 0.113 0.000 1.874 289 A HA -0.060 4.260 4.320 -0.001 0.000 0.214 289 A C 0.576 178.195 177.584 0.059 0.000 1.189 289 A CA 0.562 52.633 52.037 0.056 0.000 0.615 289 A CB -0.711 18.310 19.000 0.035 0.000 0.830 289 A HN 0.113 nan 8.150 nan 0.000 0.443 290 Y N -0.186 120.250 120.300 0.227 0.000 2.425 290 Y HA 0.223 4.773 4.550 -0.001 0.000 0.331 290 Y C 1.559 177.575 175.900 0.194 0.000 1.157 290 Y CA 0.452 58.709 58.100 0.261 0.000 1.372 290 Y CB 0.922 39.658 38.460 0.459 0.000 1.253 290 Y HN 0.123 nan 8.280 nan 0.000 0.536 291 V N 0.215 120.284 119.914 0.258 0.000 3.573 291 V HA 0.513 4.633 4.120 -0.001 0.000 0.270 291 V C 0.773 176.964 176.094 0.160 0.000 1.221 291 V CA 1.023 63.413 62.300 0.151 0.000 1.163 291 V CB -0.876 30.995 31.823 0.080 0.000 0.847 291 V HN 0.946 nan 8.190 nan 0.000 0.468 292 G N -0.460 108.515 108.800 0.292 0.000 2.344 292 G HA2 0.474 4.433 3.960 -0.001 0.000 0.282 292 G HA3 0.474 4.433 3.960 -0.001 0.000 0.282 292 G C -1.161 173.903 174.900 0.273 0.000 1.281 292 G CA 0.071 45.336 45.100 0.274 0.000 0.877 292 G HN 1.232 nan 8.290 nan 0.000 0.494 293 V N -2.441 117.558 119.914 0.141 0.000 3.040 293 V HA 0.937 5.057 4.120 -0.001 0.000 0.312 293 V C -0.326 175.695 176.094 -0.121 0.000 1.115 293 V CA -1.167 61.114 62.300 -0.032 0.000 0.998 293 V CB 1.904 33.707 31.823 -0.034 0.000 1.042 293 V HN 1.077 nan 8.190 nan 0.000 0.433 294 R N 2.334 122.696 120.500 -0.229 0.000 2.295 294 R HA 0.435 4.774 4.340 -0.001 0.000 0.324 294 R C -0.431 175.650 176.300 -0.363 0.000 0.968 294 R CA -0.418 55.514 56.100 -0.280 0.000 0.837 294 R CB 1.372 31.501 30.300 -0.284 0.000 1.133 294 R HN 0.934 nan 8.270 nan 0.000 0.450 295 Q N 3.312 122.843 119.800 -0.449 0.000 2.296 295 Q HA 0.078 4.418 4.340 -0.001 0.000 0.257 295 Q C -1.061 174.704 176.000 -0.393 0.000 0.942 295 Q CA 0.347 55.737 55.803 -0.688 0.000 0.939 295 Q CB 1.695 29.936 28.738 -0.827 0.000 1.198 295 Q HN 0.807 nan 8.270 nan 0.000 0.429 296 D N 1.459 121.653 120.400 -0.344 0.000 2.525 296 D HA 0.109 4.749 4.640 -0.001 0.000 0.231 296 D C -0.794 175.449 176.300 -0.095 0.000 1.216 296 D CA 0.256 54.176 54.000 -0.133 0.000 0.813 296 D CB 0.797 41.566 40.800 -0.052 0.000 1.108 296 D HN 0.501 nan 8.370 nan 0.000 0.524 297 S N -1.737 113.859 115.700 -0.174 0.000 2.625 297 S HA 0.736 5.206 4.470 -0.001 0.000 0.271 297 S C 0.488 175.006 174.600 -0.138 0.000 1.161 297 S CA -0.239 57.889 58.200 -0.121 0.000 0.820 297 S CB 1.442 64.581 63.200 -0.103 0.000 1.137 297 S HN 0.500 nan 8.310 nan 0.000 0.470 298 G N 1.047 109.797 108.800 -0.083 0.000 2.698 298 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.233 298 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.233 298 G C -0.776 174.097 174.900 -0.045 0.000 1.352 298 G CA 0.196 45.262 45.100 -0.056 0.000 0.879 298 G HN 1.249 nan 8.290 nan 0.000 0.567 299 D N 0.859 121.249 120.400 -0.017 0.000 2.338 299 D HA 0.474 5.113 4.640 -0.001 0.000 0.255 299 D C -0.563 175.722 176.300 -0.025 0.000 1.237 299 D CA -1.792 52.202 54.000 -0.011 0.000 0.883 299 D CB 1.107 41.916 40.800 0.015 0.000 1.087 299 D HN 0.035 nan 8.370 nan 0.000 0.485 300 P HA -0.132 nan 4.420 nan 0.000 0.217 300 P C 1.478 178.757 177.300 -0.036 0.000 1.150 300 P CA 0.416 63.406 63.100 -0.182 0.000 0.832 300 P CB 0.370 31.601 31.700 -0.780 0.000 0.787 301 V N -0.030 119.834 119.914 -0.084 0.000 2.358 301 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 301 V C 2.478 178.624 176.094 0.086 0.000 1.047 301 V CA 2.089 64.412 62.300 0.038 0.000 1.035 301 V CB -1.228 30.634 31.823 0.065 0.000 0.658 301 V HN 0.117 nan 8.190 nan 0.000 0.452 302 E N -1.251 118.993 120.200 0.073 0.000 2.077 302 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 302 E C 1.896 178.551 176.600 0.091 0.000 0.989 302 E CA 1.450 57.891 56.400 0.070 0.000 0.800 302 E CB -0.659 29.073 29.700 0.053 0.000 0.746 302 E HN 0.850 nan 8.360 nan 0.000 0.452 303 Y N 1.761 122.054 120.300 -0.011 0.000 2.165 303 Y HA -0.272 4.277 4.550 -0.001 0.000 0.286 303 Y C 2.502 178.405 175.900 0.005 0.000 1.155 303 Y CA 2.214 60.301 58.100 -0.022 0.000 1.164 303 Y CB -0.692 37.736 38.460 -0.053 0.000 0.978 303 Y HN 0.160 nan 8.280 nan 0.000 0.513 304 T N 0.482 115.141 114.554 0.175 0.000 2.720 304 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 304 T C 1.764 176.492 174.700 0.046 0.000 1.037 304 T CA 1.974 64.155 62.100 0.134 0.000 1.144 304 T CB -0.204 68.824 68.868 0.267 0.000 0.864 304 T HN 0.330 nan 8.240 nan 0.000 0.444 305 K N 0.846 121.277 120.400 0.053 0.000 2.057 305 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 305 K C 2.419 179.032 176.600 0.021 0.000 1.049 305 K CA 1.116 57.433 56.287 0.050 0.000 0.931 305 K CB -0.114 32.414 32.500 0.046 0.000 0.714 305 K HN 0.245 nan 8.250 nan 0.000 0.440 306 K N 0.929 121.298 120.400 -0.052 0.000 2.026 306 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 306 K C 2.039 178.581 176.600 -0.097 0.000 1.048 306 K CA 1.101 57.343 56.287 -0.075 0.000 0.929 306 K CB 0.087 32.501 32.500 -0.143 0.000 0.713 306 K HN -0.008 nan 8.250 nan 0.000 0.439 307 I N 0.993 121.397 120.570 -0.276 0.000 2.315 307 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 307 I C 2.514 178.577 176.117 -0.089 0.000 1.117 307 I CA 1.088 62.219 61.300 -0.281 0.000 1.404 307 I CB -1.084 36.648 38.000 -0.446 0.000 1.071 307 I HN 0.289 nan 8.210 nan 0.000 0.419 308 S N 0.015 115.704 115.700 -0.018 0.000 2.359 308 S HA -0.289 4.180 4.470 -0.001 0.000 0.224 308 S C 2.187 176.779 174.600 -0.013 0.000 1.035 308 S CA 1.883 60.072 58.200 -0.020 0.000 1.018 308 S CB -0.428 62.853 63.200 0.135 0.000 0.876 308 S HN 0.581 nan 8.310 nan 0.000 0.448 309 H N -0.241 118.828 119.070 -0.002 0.000 2.319 309 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 309 H C 1.996 177.325 175.328 0.001 0.000 1.092 309 H CA 2.594 58.655 56.048 0.021 0.000 1.302 309 H CB -0.752 29.023 29.762 0.022 0.000 1.373 309 H HN 0.659 nan 8.280 nan 0.000 0.497 310 H N -1.124 117.860 119.070 -0.145 0.000 2.293 310 H HA -0.151 4.404 4.556 -0.001 0.000 0.300 310 H C 1.674 176.869 175.328 -0.221 0.000 1.082 310 H CA 2.247 58.163 56.048 -0.219 0.000 1.308 310 H CB -0.391 29.247 29.762 -0.207 0.000 1.375 310 H HN 0.374 nan 8.280 nan 0.000 0.495 311 Y N -0.349 119.831 120.300 -0.200 0.000 2.200 311 Y HA -0.131 4.418 4.550 -0.001 0.000 0.290 311 Y C 2.561 178.288 175.900 -0.288 0.000 1.137 311 Y CA 1.964 59.884 58.100 -0.300 0.000 1.163 311 Y CB -0.520 37.678 38.460 -0.436 0.000 0.988 311 Y HN 0.506 nan 8.280 nan 0.000 0.518 312 H N -2.023 117.077 119.070 0.050 0.000 2.431 312 H HA -0.023 4.532 4.556 -0.001 0.000 0.295 312 H C 1.195 176.464 175.328 -0.099 0.000 1.038 312 H CA 0.850 56.881 56.048 -0.028 0.000 1.360 312 H CB 0.355 30.105 29.762 -0.020 0.000 1.433 312 H HN 0.212 nan 8.280 nan 0.000 0.536 313 D N 0.017 120.348 120.400 -0.115 0.000 2.338 313 D HA -0.025 4.614 4.640 -0.001 0.000 0.224 313 D C 2.136 178.279 176.300 -0.261 0.000 0.967 313 D CA 0.563 54.438 54.000 -0.209 0.000 0.896 313 D CB 0.125 40.706 40.800 -0.363 0.000 1.028 313 D HN 0.133 nan 8.370 nan 0.000 0.493 314 V N 1.134 120.815 119.914 -0.388 0.000 2.374 314 V HA -0.029 4.090 4.120 -0.001 0.000 0.241 314 V C 2.368 178.295 176.094 -0.278 0.000 1.034 314 V CA 0.888 62.983 62.300 -0.343 0.000 1.037 314 V CB -0.208 31.334 31.823 -0.468 0.000 0.682 314 V HN 0.098 nan 8.190 nan 0.000 0.463 315 L N -0.272 120.764 121.223 -0.311 0.000 2.558 315 L HA 0.148 4.488 4.340 -0.001 0.000 0.225 315 L C 0.744 177.565 176.870 -0.082 0.000 1.128 315 L CA 0.084 54.810 54.840 -0.190 0.000 0.868 315 L CB -0.193 41.761 42.059 -0.174 0.000 1.006 315 L HN 0.266 nan 8.230 nan 0.000 0.454 316 K N 0.780 121.144 120.400 -0.061 0.000 3.035 316 K HA -0.172 4.147 4.320 -0.001 0.000 0.262 316 K C -0.233 176.379 176.600 0.020 0.000 1.024 316 K CA 0.770 57.049 56.287 -0.013 0.000 0.748 316 K CB -2.350 30.134 32.500 -0.026 0.000 1.247 316 K HN 0.348 nan 8.250 nan 0.000 0.482 317 L N 0.439 121.699 121.223 0.062 0.000 2.421 317 L HA 0.315 4.654 4.340 -0.001 0.000 0.263 317 L C -1.546 175.389 176.870 0.109 0.000 1.122 317 L CA -2.206 52.675 54.840 0.069 0.000 0.804 317 L CB 0.217 42.305 42.059 0.049 0.000 1.150 317 L HN -0.136 nan 8.230 nan 0.000 0.457 318 P HA 0.038 nan 4.420 nan 0.000 0.269 318 P C -0.938 176.323 177.300 -0.065 0.000 1.209 318 P CA -0.339 62.761 63.100 -0.001 0.000 0.776 318 P CB 0.290 31.997 31.700 0.012 0.000 0.876 319 K N 2.475 122.722 120.400 -0.255 0.000 2.485 319 K HA 0.024 4.343 4.320 -0.001 0.000 0.277 319 K C 0.257 176.781 176.600 -0.126 0.000 0.990 319 K CA 0.330 56.325 56.287 -0.487 0.000 0.994 319 K CB -0.542 31.663 32.500 -0.492 0.000 0.906 319 K HN 0.471 nan 8.250 nan 0.000 0.488 320 F N -0.089 119.860 119.950 -0.002 0.000 3.080 320 F HA -0.276 4.250 4.527 -0.001 0.000 0.292 320 F C 1.252 177.061 175.800 0.015 0.000 0.891 320 F CA 1.054 59.072 58.000 0.031 0.000 1.086 320 F CB -2.591 36.421 39.000 0.021 0.000 1.095 320 F HN 0.594 nan 8.300 nan 0.000 0.633 321 S N -3.015 112.749 115.700 0.106 0.000 2.506 321 S HA 0.248 4.717 4.470 -0.001 0.000 0.219 321 S C 0.674 175.248 174.600 -0.043 0.000 1.031 321 S CA -0.156 58.062 58.200 0.030 0.000 0.911 321 S CB 0.951 64.146 63.200 -0.008 0.000 0.812 321 S HN 0.140 nan 8.310 nan 0.000 0.497 322 K N 1.015 121.351 120.400 -0.106 0.000 2.328 322 K HA 0.587 4.906 4.320 -0.001 0.000 0.246 322 K C -1.106 175.467 176.600 -0.045 0.000 0.955 322 K CA -0.645 55.518 56.287 -0.206 0.000 0.817 322 K CB 2.069 34.103 32.500 -0.776 0.000 1.208 322 K HN 0.181 nan 8.250 nan 0.000 0.432 323 I N 2.511 123.083 120.570 0.004 0.000 2.385 323 I HA 0.360 4.529 4.170 -0.001 0.000 0.294 323 I C 0.106 176.236 176.117 0.022 0.000 0.988 323 I CA -0.663 60.655 61.300 0.031 0.000 1.265 323 I CB 0.950 38.964 38.000 0.023 0.000 1.388 323 I HN 0.277 nan 8.210 nan 0.000 0.480 324 I N 5.578 126.124 120.570 -0.041 0.000 2.354 324 I HA 0.244 4.413 4.170 -0.001 0.000 0.292 324 I C -0.444 175.430 176.117 -0.405 0.000 0.989 324 I CA -0.469 60.701 61.300 -0.217 0.000 1.188 324 I CB 1.635 39.433 38.000 -0.336 0.000 1.342 324 I HN 0.553 nan 8.210 nan 0.000 0.457 325 C N 7.936 127.006 119.300 -0.384 0.000 2.239 325 C HA 0.458 4.918 4.460 -0.001 0.000 0.325 325 C C -0.354 174.403 174.990 -0.388 0.000 1.231 325 C CA -0.503 58.310 59.018 -0.342 0.000 1.652 325 C CB -0.898 26.722 27.740 -0.201 0.000 2.284 325 C HN 0.589 nan 8.230 nan 0.000 0.499 326 Y N 4.488 124.654 120.300 -0.223 0.000 2.350 326 Y HA 0.368 4.917 4.550 -0.001 0.000 0.340 326 Y C 1.403 177.354 175.900 0.084 0.000 1.006 326 Y CA 0.147 58.223 58.100 -0.040 0.000 1.166 326 Y CB 1.201 39.754 38.460 0.156 0.000 1.168 326 Y HN 0.797 nan 8.280 nan 0.000 0.502 327 S N -0.670 115.136 115.700 0.177 0.000 2.960 327 S HA 0.093 4.562 4.470 -0.001 0.000 0.256 327 S C -0.696 174.037 174.600 0.221 0.000 1.017 327 S CA -0.612 57.702 58.200 0.190 0.000 1.144 327 S CB 0.015 63.246 63.200 0.051 0.000 1.109 327 S HN 0.559 nan 8.310 nan 0.000 0.638 328 D N 2.374 122.883 120.400 0.183 0.000 2.467 328 D HA 0.473 5.112 4.640 -0.001 0.000 0.220 328 D C -0.250 176.133 176.300 0.139 0.000 1.103 328 D CA 0.146 54.227 54.000 0.135 0.000 0.886 328 D CB 0.401 41.243 40.800 0.071 0.000 1.025 328 D HN 0.140 nan 8.370 nan 0.000 0.514 329 S N 1.841 117.613 115.700 0.120 0.000 3.711 329 S HA -0.202 4.267 4.470 -0.001 0.000 0.374 329 S C 0.355 174.991 174.600 0.061 0.000 0.969 329 S CA 0.045 58.289 58.200 0.073 0.000 1.198 329 S CB -1.657 61.571 63.200 0.047 0.000 0.903 329 S HN 0.566 nan 8.310 nan 0.000 0.493 330 L N 1.473 122.741 121.223 0.075 0.000 2.418 330 L HA 0.524 4.864 4.340 -0.001 0.000 0.265 330 L C 0.719 177.524 176.870 -0.109 0.000 1.143 330 L CA -0.600 54.248 54.840 0.014 0.000 0.809 330 L CB 0.645 42.746 42.059 0.071 0.000 1.124 330 L HN 0.572 nan 8.230 nan 0.000 0.456 331 N N 0.358 118.943 118.700 -0.191 0.000 2.890 331 N HA 0.297 5.037 4.740 -0.001 0.000 0.317 331 N C 0.270 175.558 175.510 -0.369 0.000 1.355 331 N CA -0.946 51.934 53.050 -0.283 0.000 0.803 331 N CB 0.645 38.989 38.487 -0.238 0.000 1.465 331 N HN 0.137 nan 8.380 nan 0.000 0.591 332 V N 0.177 119.850 119.914 -0.402 0.000 2.295 332 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 332 V C 2.186 178.038 176.094 -0.403 0.000 1.049 332 V CA 1.833 63.871 62.300 -0.437 0.000 1.024 332 V CB -0.874 30.708 31.823 -0.402 0.000 0.648 332 V HN 0.663 nan 8.190 nan 0.000 0.447 333 E N -0.154 119.849 120.200 -0.329 0.000 2.077 333 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 333 E C 2.341 178.699 176.600 -0.403 0.000 0.989 333 E CA 1.316 57.534 56.400 -0.304 0.000 0.800 333 E CB -0.105 29.461 29.700 -0.224 0.000 0.746 333 E HN 0.564 nan 8.360 nan 0.000 0.452 334 K N 0.363 120.490 120.400 -0.455 0.000 2.026 334 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 334 K C 2.218 178.243 176.600 -0.958 0.000 1.048 334 K CA 1.051 56.903 56.287 -0.724 0.000 0.929 334 K CB -0.188 32.002 32.500 -0.517 0.000 0.713 334 K HN 0.041 nan 8.250 nan 0.000 0.439 335 A N 1.608 124.001 122.820 -0.712 0.000 1.892 335 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 335 A C 2.148 179.200 177.584 -0.886 0.000 1.188 335 A CA 1.636 53.071 52.037 -1.003 0.000 0.631 335 A CB -0.743 17.581 19.000 -1.127 0.000 0.822 335 A HN 0.221 nan 8.150 nan 0.000 0.447 336 I N -0.759 119.422 120.570 -0.648 0.000 2.252 336 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 336 I C 2.610 178.387 176.117 -0.566 0.000 1.102 336 I CA 1.706 62.676 61.300 -0.550 0.000 1.385 336 I CB -0.564 37.196 38.000 -0.399 0.000 1.064 336 I HN 0.276 nan 8.210 nan 0.000 0.414 337 T N 0.042 114.328 114.554 -0.448 0.000 2.708 337 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 337 T C 1.752 176.415 174.700 -0.061 0.000 1.037 337 T CA 1.509 63.468 62.100 -0.235 0.000 1.146 337 T CB -0.336 68.362 68.868 -0.283 0.000 0.865 337 T HN 0.195 nan 8.240 nan 0.000 0.435 338 Y N 1.930 122.112 120.300 -0.196 0.000 2.373 338 Y HA -0.031 4.518 4.550 -0.001 0.000 0.293 338 Y C 2.944 178.783 175.900 -0.102 0.000 1.129 338 Y CA 0.163 58.102 58.100 -0.269 0.000 1.226 338 Y CB -1.469 36.593 38.460 -0.663 0.000 1.000 338 Y HN 0.317 nan 8.280 nan 0.000 0.549 339 S N -0.356 115.439 115.700 0.158 0.000 2.359 339 S HA -0.275 4.194 4.470 -0.001 0.000 0.224 339 S C 1.682 176.394 174.600 0.188 0.000 1.035 339 S CA 1.819 60.157 58.200 0.230 0.000 1.018 339 S CB -1.096 62.133 63.200 0.048 0.000 0.876 339 S HN 0.647 nan 8.310 nan 0.000 0.448 340 H N 1.595 120.753 119.070 0.146 0.000 2.353 340 H HA 0.149 4.704 4.556 -0.001 0.000 0.300 340 H C 2.657 178.082 175.328 0.161 0.000 1.090 340 H CA 0.930 57.058 56.048 0.133 0.000 1.327 340 H CB -0.356 29.456 29.762 0.083 0.000 1.383 340 H HN 0.609 nan 8.280 nan 0.000 0.508 341 A N 1.251 124.241 122.820 0.284 0.000 1.902 341 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 341 A C 2.547 180.289 177.584 0.263 0.000 1.181 341 A CA 1.507 53.690 52.037 0.242 0.000 0.623 341 A CB -0.969 18.163 19.000 0.219 0.000 0.818 341 A HN 0.478 nan 8.150 nan 0.000 0.443 342 A N -0.432 122.577 122.820 0.314 0.000 1.930 342 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 342 A C 2.144 179.921 177.584 0.321 0.000 1.175 342 A CA 1.925 54.171 52.037 0.349 0.000 0.627 342 A CB -0.427 18.828 19.000 0.425 0.000 0.815 342 A HN 0.551 nan 8.150 nan 0.000 0.443 343 K N -0.104 120.505 120.400 0.349 0.000 2.057 343 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 343 K C 1.821 178.617 176.600 0.327 0.000 1.049 343 K CA 1.641 58.179 56.287 0.417 0.000 0.931 343 K CB -0.193 32.518 32.500 0.351 0.000 0.714 343 K HN 0.600 nan 8.250 nan 0.000 0.440 344 E N 0.154 120.496 120.200 0.237 0.000 2.209 344 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 344 E C 0.901 177.570 176.600 0.115 0.000 0.993 344 E CA 0.804 57.303 56.400 0.164 0.000 0.819 344 E CB 0.051 29.839 29.700 0.146 0.000 0.745 344 E HN 0.318 nan 8.360 nan 0.000 0.477 345 N N 0.174 118.946 118.700 0.120 0.000 2.238 345 N HA 0.099 4.839 4.740 -0.001 0.000 0.222 345 N C 0.273 175.791 175.510 0.013 0.000 1.133 345 N CA 0.621 53.727 53.050 0.093 0.000 0.854 345 N CB 1.214 39.786 38.487 0.143 0.000 1.041 345 N HN 0.124 nan 8.380 nan 0.000 0.510 349 A N 1.289 124.215 122.820 0.176 0.000 2.355 349 A HA 0.975 5.295 4.320 -0.001 0.000 0.317 349 A C -0.280 177.289 177.584 -0.024 0.000 1.094 349 A CA -0.246 51.844 52.037 0.089 0.000 0.764 349 A CB 1.728 20.873 19.000 0.242 0.000 1.230 349 A HN 0.685 nan 8.150 nan 0.000 0.448 350 T N -1.416 112.994 114.554 -0.239 0.000 2.864 350 T HA 0.863 5.213 4.350 -0.001 0.000 0.289 350 T C -0.885 173.513 174.700 -0.504 0.000 1.082 350 T CA -0.621 61.377 62.100 -0.170 0.000 1.009 350 T CB 1.124 69.986 68.868 -0.010 0.000 1.234 350 T HN 0.433 nan 8.240 nan 0.000 0.526 351 F N -0.714 119.384 119.950 0.247 0.000 2.581 351 F HA 0.677 5.203 4.527 -0.001 0.000 0.311 351 F C 0.454 176.391 175.800 0.228 0.000 1.113 351 F CA -0.807 57.348 58.000 0.258 0.000 0.935 351 F CB 2.661 41.810 39.000 0.248 0.000 1.232 351 F HN 1.043 nan 8.300 nan 0.000 0.445 352 G N 3.310 112.311 108.800 0.335 0.000 2.502 352 G HA2 0.680 4.639 3.960 -0.001 0.000 0.311 352 G HA3 0.680 4.639 3.960 -0.001 0.000 0.311 352 G C -1.185 173.958 174.900 0.405 0.000 1.270 352 G CA -0.472 44.791 45.100 0.272 0.000 0.948 352 G HN 0.562 nan 8.290 nan 0.000 0.487 353 I N 3.243 124.084 120.570 0.453 0.000 2.354 353 I HA 0.430 4.599 4.170 -0.001 0.000 0.286 353 I C 1.064 177.436 176.117 0.424 0.000 1.007 353 I CA -0.554 60.940 61.300 0.322 0.000 1.167 353 I CB 1.961 40.024 38.000 0.105 0.000 1.320 353 I HN 0.566 nan 8.210 nan 0.000 0.458 354 G N 2.930 111.904 108.800 0.290 0.000 2.601 354 G HA2 0.011 3.970 3.960 -0.001 0.000 0.214 354 G HA3 0.011 3.970 3.960 -0.001 0.000 0.214 354 G C 1.020 176.001 174.900 0.134 0.000 2.067 354 G CA 0.359 45.584 45.100 0.208 0.000 0.774 354 G HN 0.420 nan 8.290 nan 0.000 0.729 355 T N 1.373 115.957 114.554 0.050 0.000 2.803 355 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 355 T C 2.104 176.813 174.700 0.015 0.000 1.052 355 T CA 1.313 63.432 62.100 0.031 0.000 1.136 355 T CB -0.312 68.559 68.868 0.006 0.000 0.864 355 T HN 0.384 nan 8.240 nan 0.000 0.467 356 N N -0.006 118.673 118.700 -0.034 0.000 2.223 356 N HA -0.102 4.637 4.740 -0.001 0.000 0.185 356 N C 1.428 176.856 175.510 -0.137 0.000 1.016 356 N CA 0.973 53.947 53.050 -0.127 0.000 0.863 356 N CB -0.138 38.212 38.487 -0.228 0.000 0.983 356 N HN 0.277 nan 8.380 nan 0.000 0.429 357 F N 1.004 120.930 119.950 -0.041 0.000 2.118 357 F HA -0.024 4.502 4.527 -0.001 0.000 0.293 357 F C 2.737 178.511 175.800 -0.043 0.000 1.102 357 F CA 1.597 59.565 58.000 -0.053 0.000 1.247 357 F CB -0.802 38.188 39.000 -0.016 0.000 1.017 357 F HN 0.096 nan 8.300 nan 0.000 0.475 358 T N -3.685 110.993 114.554 0.206 0.000 3.060 358 T HA 0.108 4.458 4.350 -0.001 0.000 0.249 358 T C 0.709 175.512 174.700 0.172 0.000 1.079 358 T CA 0.276 62.468 62.100 0.154 0.000 1.013 358 T CB -0.155 68.787 68.868 0.125 0.000 0.975 358 T HN 0.010 nan 8.240 nan 0.000 0.518 359 N N 1.517 120.293 118.700 0.126 0.000 2.651 359 N HA 0.189 4.928 4.740 -0.001 0.000 0.277 359 N C -2.067 173.508 175.510 0.107 0.000 1.787 359 N CA -0.167 52.955 53.050 0.120 0.000 0.818 359 N CB 0.865 39.323 38.487 -0.048 0.000 1.316 359 N HN 0.223 nan 8.380 nan 0.000 0.503 360 D N 0.898 121.342 120.400 0.074 0.000 2.458 360 D HA 0.301 4.940 4.640 -0.001 0.000 0.258 360 D C -1.172 174.976 176.300 -0.253 0.000 1.134 360 D CA -0.071 53.884 54.000 -0.075 0.000 0.915 360 D CB -0.186 40.527 40.800 -0.145 0.000 1.028 360 D HN 0.052 nan 8.370 nan 0.000 0.508 361 F N 1.876 121.727 119.950 -0.165 0.000 2.551 361 F HA 0.516 5.043 4.527 -0.001 0.000 0.316 361 F C 0.736 176.489 175.800 -0.078 0.000 1.089 361 F CA -0.984 56.932 58.000 -0.139 0.000 0.915 361 F CB 1.535 40.369 39.000 -0.277 0.000 1.186 361 F HN -0.117 nan 8.300 nan 0.000 0.456 362 R N 1.486 122.069 120.500 0.138 0.000 2.573 362 R HA 0.423 4.762 4.340 -0.001 0.000 0.272 362 R C -0.362 176.035 176.300 0.161 0.000 1.009 362 R CA -1.002 55.161 56.100 0.105 0.000 1.059 362 R CB 1.048 31.381 30.300 0.055 0.000 1.112 362 R HN 0.611 nan 8.270 nan 0.000 0.517 363 K N 1.340 121.813 120.400 0.121 0.000 2.355 363 K HA -0.031 4.289 4.320 -0.001 0.000 0.270 363 K C 1.056 177.718 176.600 0.103 0.000 1.003 363 K CA -0.082 56.282 56.287 0.129 0.000 0.957 363 K CB 0.653 33.208 32.500 0.092 0.000 0.939 363 K HN 0.273 nan 8.250 nan 0.000 0.482 364 K N 1.704 122.160 120.400 0.095 0.000 2.167 364 K HA -0.092 4.227 4.320 -0.001 0.000 0.203 364 K C 1.808 178.426 176.600 0.030 0.000 1.052 364 K CA 1.733 58.050 56.287 0.049 0.000 0.956 364 K CB -0.151 32.357 32.500 0.014 0.000 0.735 364 K HN 0.579 nan 8.250 nan 0.000 0.451 365 S N -0.270 115.450 115.700 0.033 0.000 2.383 365 S HA -0.048 4.422 4.470 -0.001 0.000 0.227 365 S C 0.250 174.863 174.600 0.022 0.000 1.026 365 S CA 0.591 58.804 58.200 0.022 0.000 0.981 365 S CB -0.248 62.965 63.200 0.023 0.000 0.818 365 S HN 0.372 nan 8.310 nan 0.000 0.472 366 E N 1.481 121.699 120.200 0.031 0.000 2.731 366 E HA 0.272 4.621 4.350 -0.001 0.000 0.248 366 E C -2.524 174.093 176.600 0.029 0.000 1.084 366 E CA -2.049 54.367 56.400 0.025 0.000 0.776 366 E CB 1.840 31.555 29.700 0.025 0.000 1.404 366 E HN 0.219 nan 8.360 nan 0.000 0.395 367 P HA -0.185 nan 4.420 nan 0.000 0.223 367 P C 1.029 178.338 177.300 0.016 0.000 1.144 367 P CA 0.970 64.084 63.100 0.024 0.000 0.783 367 P CB 0.354 32.064 31.700 0.017 0.000 0.771 368 Q N -0.997 118.809 119.800 0.011 0.000 2.451 368 Q HA 0.077 4.416 4.340 -0.001 0.000 0.206 368 Q C 0.450 176.454 176.000 0.006 0.000 0.947 368 Q CA 0.390 56.195 55.803 0.004 0.000 0.937 368 Q CB -0.066 28.672 28.738 -0.000 0.000 1.025 368 Q HN 0.186 nan 8.270 nan 0.000 0.511 369 V N 1.549 121.474 119.914 0.017 0.000 2.472 369 V HA 0.209 4.328 4.120 -0.001 0.000 0.290 369 V C 0.286 176.399 176.094 0.031 0.000 1.037 369 V CA -0.941 61.371 62.300 0.021 0.000 0.908 369 V CB 1.900 33.739 31.823 0.027 0.000 0.985 369 V HN -0.002 nan 8.190 nan 0.000 0.454 370 K N 2.419 122.834 120.400 0.024 0.000 2.350 370 K HA 0.184 4.504 4.320 -0.001 0.000 0.279 370 K C 0.241 176.871 176.600 0.051 0.000 1.027 370 K CA 0.035 56.339 56.287 0.028 0.000 0.969 370 K CB 0.686 33.192 32.500 0.010 0.000 0.954 370 K HN 0.719 nan 8.250 nan 0.000 0.474 371 S N 4.514 120.253 115.700 0.065 0.000 2.411 371 S HA 0.065 4.534 4.470 -0.001 0.000 0.304 371 S C -0.511 174.118 174.600 0.050 0.000 1.098 371 S CA -0.782 57.466 58.200 0.080 0.000 1.068 371 S CB 0.263 63.507 63.200 0.074 0.000 1.032 371 S HN 0.512 nan 8.310 nan 0.000 0.511 372 E N 5.311 125.567 120.200 0.093 0.000 2.415 372 E HA 0.179 4.529 4.350 -0.001 0.000 0.263 372 E C -2.164 174.525 176.600 0.149 0.000 0.995 372 E CA -1.669 54.779 56.400 0.080 0.000 0.915 372 E CB 0.021 29.762 29.700 0.068 0.000 0.951 372 E HN 0.498 nan 8.360 nan 0.000 0.449 373 P HA 0.003 nan 4.420 nan 0.000 0.270 373 P C -0.230 177.150 177.300 0.134 0.000 1.223 373 P CA -0.514 62.664 63.100 0.129 0.000 0.785 373 P CB 0.412 32.127 31.700 0.025 0.000 0.923 374 L N 2.750 124.062 121.223 0.148 0.000 2.361 374 L HA 0.213 4.553 4.340 -0.001 0.000 0.278 374 L C 0.366 177.233 176.870 -0.005 0.000 1.113 374 L CA 0.076 54.873 54.840 -0.073 0.000 0.849 374 L CB -0.584 41.351 42.059 -0.206 0.000 1.155 374 L HN 0.217 nan 8.230 nan 0.000 0.452 375 N N 6.297 124.975 118.700 -0.037 0.000 3.034 375 N HA 0.216 4.956 4.740 -0.001 0.000 0.265 375 N C -0.892 174.591 175.510 -0.045 0.000 1.166 375 N CA -0.269 52.765 53.050 -0.026 0.000 1.081 375 N CB -0.437 38.029 38.487 -0.035 0.000 1.378 375 N HN 0.584 nan 8.380 nan 0.000 0.520 376 I N -0.672 119.888 120.570 -0.017 0.000 2.562 376 I HA 0.736 4.906 4.170 -0.001 0.000 0.301 376 I C -0.207 175.892 176.117 -0.029 0.000 1.003 376 I CA -1.218 60.045 61.300 -0.063 0.000 1.127 376 I CB 1.895 39.938 38.000 0.072 0.000 1.304 376 I HN -0.056 nan 8.210 nan 0.000 0.446 377 V N 2.554 122.415 119.914 -0.089 0.000 3.078 377 V HA 0.634 4.753 4.120 -0.001 0.000 0.311 377 V C -0.766 175.349 176.094 0.035 0.000 1.138 377 V CA -0.753 61.547 62.300 0.000 0.000 1.007 377 V CB 2.126 33.947 31.823 -0.003 0.000 1.045 377 V HN 0.785 nan 8.190 nan 0.000 0.432 378 I N 3.083 123.726 120.570 0.122 0.000 2.495 378 I HA 0.430 4.600 4.170 -0.001 0.000 0.277 378 I C -0.174 176.103 176.117 0.265 0.000 1.045 378 I CA -0.439 60.971 61.300 0.183 0.000 1.135 378 I CB 1.345 39.438 38.000 0.155 0.000 1.241 378 I HN 0.880 nan 8.210 nan 0.000 0.469 379 K N 5.706 126.256 120.400 0.251 0.000 2.156 379 K HA 0.560 4.880 4.320 -0.001 0.000 0.254 379 K C -0.688 176.050 176.600 0.230 0.000 0.950 379 K CA -0.932 55.493 56.287 0.230 0.000 0.849 379 K CB 2.579 35.141 32.500 0.102 0.000 1.100 379 K HN 0.274 nan 8.250 nan 0.000 0.434 380 L N 3.652 124.942 121.223 0.112 0.000 2.477 380 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 380 L C 0.283 177.070 176.870 -0.139 0.000 1.157 380 L CA 0.132 54.819 54.840 -0.256 0.000 0.889 380 L CB 0.543 42.443 42.059 -0.265 0.000 1.158 380 L HN 0.951 nan 8.230 nan 0.000 0.473 381 L N 3.534 124.658 121.223 -0.166 0.000 2.433 381 L HA 0.445 4.784 4.340 -0.001 0.000 0.200 381 L C 0.353 177.183 176.870 -0.067 0.000 1.059 381 L CA 0.646 55.452 54.840 -0.058 0.000 0.835 381 L CB 0.178 42.231 42.059 -0.010 0.000 1.076 381 L HN 0.760 nan 8.230 nan 0.000 0.481 382 E N -1.150 118.958 120.200 -0.154 0.000 2.340 382 E HA 0.593 4.942 4.350 -0.001 0.000 0.273 382 E C -1.794 174.650 176.600 -0.260 0.000 0.891 382 E CA -0.655 55.644 56.400 -0.170 0.000 0.757 382 E CB 2.560 32.175 29.700 -0.141 0.000 1.231 382 E HN -0.165 nan 8.360 nan 0.000 0.439 383 V N 4.053 123.813 119.914 -0.256 0.000 2.524 383 V HA 0.257 4.376 4.120 -0.001 0.000 0.297 383 V C -0.465 175.498 176.094 -0.219 0.000 1.035 383 V CA -0.965 61.143 62.300 -0.320 0.000 0.867 383 V CB 1.541 33.108 31.823 -0.427 0.000 1.004 383 V HN 0.851 nan 8.190 nan 0.000 0.426 384 N N 3.714 122.313 118.700 -0.168 0.000 2.721 384 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 384 N C 1.242 176.687 175.510 -0.109 0.000 1.072 384 N CA 1.976 54.960 53.050 -0.110 0.000 0.710 384 N CB -1.079 37.348 38.487 -0.100 0.000 0.993 384 N HN 1.627 nan 8.380 nan 0.000 0.547 385 G N -2.135 106.589 108.800 -0.127 0.000 2.234 385 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.260 385 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.260 385 G C 0.094 174.868 174.900 -0.210 0.000 0.987 385 G CA 0.391 45.407 45.100 -0.141 0.000 0.625 385 G HN 0.517 nan 8.290 nan 0.000 0.532 386 N N 0.918 119.501 118.700 -0.195 0.000 2.508 386 N HA 0.386 5.125 4.740 -0.001 0.000 0.285 386 N C -0.127 175.255 175.510 -0.213 0.000 1.144 386 N CA -0.402 52.528 53.050 -0.199 0.000 0.978 386 N CB 0.375 38.805 38.487 -0.095 0.000 1.180 386 N HN 0.276 nan 8.380 nan 0.000 0.484 387 H N 0.292 119.349 119.070 -0.021 0.000 2.803 387 H HA 0.241 4.797 4.556 -0.001 0.000 0.330 387 H C -0.036 175.300 175.328 0.014 0.000 1.057 387 H CA -0.109 55.929 56.048 -0.016 0.000 1.458 387 H CB 0.559 30.315 29.762 -0.011 0.000 1.470 387 H HN 0.489 nan 8.280 nan 0.000 0.560 388 A N 4.302 127.187 122.820 0.108 0.000 2.301 388 A HA 0.567 4.887 4.320 -0.001 0.000 0.312 388 A C 0.143 177.804 177.584 0.128 0.000 1.182 388 A CA -0.547 51.545 52.037 0.091 0.000 0.826 388 A CB 0.138 19.114 19.000 -0.040 0.000 1.134 388 A HN 0.707 nan 8.150 nan 0.000 0.501 389 I N -1.157 119.542 120.570 0.215 0.000 3.174 389 I HA 0.855 5.024 4.170 -0.001 0.000 0.313 389 I C -0.758 175.502 176.117 0.237 0.000 1.155 389 I CA -0.999 60.407 61.300 0.176 0.000 0.977 389 I CB 2.301 40.376 38.000 0.124 0.000 1.248 389 I HN 0.523 nan 8.210 nan 0.000 0.453 390 K N 2.388 122.856 120.400 0.113 0.000 2.513 390 K HA 0.603 4.922 4.320 -0.001 0.000 0.251 390 K C -0.707 175.904 176.600 0.019 0.000 0.939 390 K CA -0.589 55.712 56.287 0.023 0.000 0.793 390 K CB 1.983 34.394 32.500 -0.148 0.000 1.241 390 K HN 0.838 nan 8.250 nan 0.000 0.431 391 I N 1.600 122.210 120.570 0.067 0.000 2.429 391 I HA -0.078 4.092 4.170 -0.001 0.000 0.247 391 I C 0.427 176.486 176.117 -0.097 0.000 1.099 391 I CA 0.797 62.095 61.300 -0.004 0.000 1.422 391 I CB -0.035 37.985 38.000 0.033 0.000 1.112 391 I HN 0.970 nan 8.210 nan 0.000 0.430 392 S N 0.972 116.605 115.700 -0.112 0.000 3.918 392 S HA -0.231 4.239 4.470 -0.001 0.000 0.653 392 S C 0.136 174.659 174.600 -0.129 0.000 1.661 392 S CA 0.447 58.567 58.200 -0.133 0.000 1.805 392 S CB -0.939 62.170 63.200 -0.150 0.000 0.331 392 S HN 0.371 nan 8.310 nan 0.000 1.611 393 D N 1.066 121.400 120.400 -0.109 0.000 2.339 393 D HA 0.207 4.847 4.640 -0.001 0.000 0.217 393 D C 0.429 176.674 176.300 -0.092 0.000 1.050 393 D CA 0.334 54.278 54.000 -0.093 0.000 0.856 393 D CB -0.392 40.376 40.800 -0.053 0.000 0.922 393 D HN 0.488 nan 8.370 nan 0.000 0.518 394 N N 0.882 119.522 118.700 -0.099 0.000 2.558 394 N HA 0.070 4.810 4.740 -0.001 0.000 0.233 394 N C 1.265 176.701 175.510 -0.123 0.000 1.038 394 N CA -0.104 52.889 53.050 -0.094 0.000 0.934 394 N CB 0.684 39.127 38.487 -0.073 0.000 1.175 394 N HN -0.020 nan 8.380 nan 0.000 0.512 395 L N 2.487 123.616 121.223 -0.157 0.000 2.263 395 L HA 0.023 4.362 4.340 -0.001 0.000 0.216 395 L C 1.949 178.733 176.870 -0.143 0.000 1.111 395 L CA 2.263 56.980 54.840 -0.204 0.000 0.773 395 L CB -1.355 nan 42.059 nan 0.000 0.906 395 L HN 0.593 nan 8.230 nan 0.000 0.439 396 G N -1.640 107.097 108.800 -0.105 0.000 3.233 396 G HA2 0.270 4.229 3.960 -0.001 0.000 0.227 396 G HA3 0.270 4.229 3.960 -0.001 0.000 0.227 396 G C 0.806 175.662 174.900 -0.074 0.000 1.175 396 G CA 0.692 45.743 45.100 -0.081 0.000 0.781 396 G HN 0.418 nan 8.290 nan 0.000 0.542 397 K N 0.655 121.005 120.400 -0.083 0.000 2.762 397 K HA 0.344 4.664 4.320 -0.001 0.000 0.180 397 K C -0.203 176.347 176.600 -0.084 0.000 1.067 397 K CA -0.735 55.507 56.287 -0.075 0.000 0.973 397 K CB -0.640 31.818 32.500 -0.070 0.000 1.290 397 K HN 0.570 nan 8.250 nan 0.000 0.604 401 D N 0.502 120.804 120.400 -0.163 0.000 2.479 401 D HA 0.278 4.917 4.640 -0.001 0.000 0.257 401 D C -0.893 175.274 176.300 -0.223 0.000 1.230 401 D CA -0.786 53.029 54.000 -0.307 0.000 0.912 401 D CB 1.308 41.627 40.800 -0.803 0.000 1.130 401 D HN -0.013 nan 8.370 nan 0.000 0.515 402 P HA -0.210 nan 4.420 nan 0.000 0.216 402 P C 0.967 178.188 177.300 -0.131 0.000 1.150 402 P CA 1.613 64.639 63.100 -0.125 0.000 0.843 402 P CB 0.076 31.717 31.700 -0.097 0.000 0.787 403 A N -1.141 121.591 122.820 -0.147 0.000 1.933 403 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 403 A C 2.207 179.709 177.584 -0.137 0.000 1.175 403 A CA 2.341 54.303 52.037 -0.125 0.000 0.628 403 A CB -1.762 17.173 19.000 -0.108 0.000 0.814 403 A HN 0.176 nan 8.150 nan 0.000 0.444 404 T N -0.574 113.876 114.554 -0.174 0.000 2.812 404 T HA -0.069 4.280 4.350 -0.001 0.000 0.264 404 T C 1.880 176.453 174.700 -0.212 0.000 1.042 404 T CA 1.336 63.334 62.100 -0.170 0.000 1.140 404 T CB -0.393 68.402 68.868 -0.120 0.000 0.870 404 T HN 0.132 nan 8.240 nan 0.000 0.445 405 V N 1.898 121.709 119.914 -0.172 0.000 2.332 405 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 405 V C 2.531 178.533 176.094 -0.153 0.000 1.055 405 V CA 1.799 64.007 62.300 -0.154 0.000 1.038 405 V CB -0.554 31.206 31.823 -0.106 0.000 0.651 405 V HN 0.463 nan 8.190 nan 0.000 0.450 406 K N 0.703 121.022 120.400 -0.134 0.000 2.026 406 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 406 K C 2.383 178.903 176.600 -0.133 0.000 1.048 406 K CA 1.896 58.114 56.287 -0.115 0.000 0.929 406 K CB -0.152 32.292 32.500 -0.094 0.000 0.713 406 K HN 0.612 nan 8.250 nan 0.000 0.439 407 R N -0.086 120.320 120.500 -0.156 0.000 2.115 407 R HA -0.024 4.316 4.340 -0.001 0.000 0.226 407 R C 2.036 178.200 176.300 -0.226 0.000 1.100 407 R CA 1.152 57.156 56.100 -0.160 0.000 0.980 407 R CB -0.558 29.658 30.300 -0.139 0.000 0.875 407 R HN -0.022 nan 8.270 nan 0.000 0.445 408 V N 1.905 121.622 119.914 -0.328 0.000 2.358 408 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 408 V C 2.202 178.143 176.094 -0.255 0.000 1.047 408 V CA 1.781 63.819 62.300 -0.436 0.000 1.035 408 V CB -0.459 30.919 31.823 -0.741 0.000 0.658 408 V HN 0.310 nan 8.190 nan 0.000 0.452 409 K N -0.028 120.280 120.400 -0.153 0.000 2.152 409 K HA -0.256 4.063 4.320 -0.001 0.000 0.206 409 K C 2.168 178.666 176.600 -0.170 0.000 1.048 409 K CA 1.732 57.994 56.287 -0.041 0.000 0.933 409 K CB -0.122 32.370 32.500 -0.014 0.000 0.721 409 K HN 0.440 nan 8.250 nan 0.000 0.447 410 E N 1.647 121.735 120.200 -0.187 0.000 2.028 410 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 410 E C 1.530 177.957 176.600 -0.288 0.000 0.988 410 E CA 1.611 57.885 56.400 -0.210 0.000 0.799 410 E CB 0.036 29.664 29.700 -0.120 0.000 0.755 410 E HN 0.259 nan 8.360 nan 0.000 0.447 411 E N -0.241 119.827 120.200 -0.219 0.000 2.153 411 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 411 E C 1.809 178.228 176.600 -0.303 0.000 0.988 411 E CA 1.115 57.428 56.400 -0.144 0.000 0.811 411 E CB -0.068 29.569 29.700 -0.104 0.000 0.746 411 E HN 0.323 nan 8.360 nan 0.000 0.466 412 L N -0.890 120.033 121.223 -0.500 0.000 2.592 412 L HA 0.213 4.552 4.340 -0.001 0.000 0.227 412 L C 1.237 177.312 176.870 -1.325 0.000 1.127 412 L CA 0.321 54.739 54.840 -0.703 0.000 0.884 412 L CB 0.203 41.970 42.059 -0.486 0.000 1.065 412 L HN 0.305 nan 8.230 nan 0.000 0.457 413 G N -0.978 106.922 108.800 -1.499 0.000 2.141 413 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.242 413 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.242 413 G C 0.373 174.781 174.900 -0.820 0.000 0.982 413 G CA 0.124 44.204 45.100 -1.699 0.000 0.662 413 G HN 0.240 nan 8.290 nan 0.000 0.527 414 Y N 1.248 121.291 120.300 -0.429 0.000 2.286 414 Y HA 0.147 4.696 4.550 -0.002 0.000 0.293 414 Y C 2.362 178.147 175.900 -0.193 0.000 1.124 414 Y CA 1.230 59.187 58.100 -0.239 0.000 1.178 414 Y CB -0.532 37.822 38.460 -0.178 0.000 1.010 414 Y HN 0.223 nan 8.280 nan 0.000 0.536 415 T N 2.068 116.578 114.554 -0.072 0.000 2.946 415 T HA -0.009 4.341 4.350 -0.001 0.000 0.311 415 T C -0.001 174.665 174.700 -0.055 0.000 1.063 415 T CA -0.303 61.758 62.100 -0.065 0.000 1.139 415 T CB 0.202 69.015 68.868 -0.092 0.000 0.994 415 T HN 0.095 nan 8.240 nan 0.000 0.547 416 E N 3.009 123.193 120.200 -0.026 0.000 2.480 416 E HA 0.048 4.398 4.350 -0.001 0.000 0.258 416 E C 0.729 177.327 176.600 -0.004 0.000 0.984 416 E CA 0.103 56.497 56.400 -0.010 0.000 0.930 416 E CB 0.145 29.841 29.700 -0.007 0.000 0.936 416 E HN 0.403 nan 8.360 nan 0.000 0.466 417 R N 1.132 121.640 120.500 0.014 0.000 3.989 417 R HA -0.227 4.112 4.340 -0.001 0.000 0.377 417 R C 1.196 177.531 176.300 0.059 0.000 1.158 417 R CA 1.145 57.266 56.100 0.035 0.000 1.035 417 R CB -2.910 27.405 30.300 0.026 0.000 1.557 417 R HN 0.715 nan 8.270 nan 0.000 0.551 418 S N -1.590 114.132 115.700 0.035 0.000 2.355 418 S HA -0.051 4.418 4.470 -0.001 0.000 0.222 418 S C 0.849 175.687 174.600 0.396 0.000 1.031 418 S CA 0.738 58.985 58.200 0.079 0.000 0.993 418 S CB 0.054 63.158 63.200 -0.160 0.000 0.859 418 S HN 0.363 nan 8.310 nan 0.000 0.453 419 W N 0.000 121.278 121.300 -0.036 0.000 2.388 419 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 419 W CA 0.000 57.322 57.345 -0.038 0.000 1.226 419 W CB 0.000 29.425 29.460 -0.058 0.000 1.126 419 W HN 0.000 nan 8.180 nan 0.000 0.535