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 2q9t_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDINGGGATL PQALYQTSGV LTAGFAQYIG VGSGNGKAAF LNNDYTKFQA DATA SEQUENCE GVTNKNVHWA GSDSKLSATE LSTYASAKQP TWGKLIQVPS VGTSVAIPFN DATA SEQUENCE KSGSAAVDLS VQELcGVFSG RINTWDGISG SGRTGPIVVV YRSESSGTTE DATA SEQUENCE LFTRFLNAKc NAETGNFAVT TTFGTSFSGG LPAGAVAATG SQGVMTALAA DATA SEQUENCE GDGRITYMSP DFAAPTLAGL DDATKVARVG KNVATNTQGV SPAAANVSAA DATA SEQUENCE IGAVPVPAAA DRSNPDAWVP VFGPDNTAGV QPYPTSGYPI LGFTNLIFSQ DATA SEQUENCE cYADATQTTQ VRDFFTKHYG ASNNNDAAIT ANAFVPLPTA WKATVRASFL DATA SEQUENCE TASNALSIGN TNVcNGIGRP LLEH 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.249 176.300 -0.086 0.000 1.140 0 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 0 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 1 D N 2.055 122.411 120.400 -0.073 0.000 2.368 1 D HA 0.294 4.736 4.640 -0.331 0.000 0.240 1 D C -0.086 176.075 176.300 -0.232 0.000 1.169 1 D CA 0.180 54.115 54.000 -0.108 0.000 0.906 1 D CB 0.732 41.515 40.800 -0.027 0.000 1.187 1 D HN 0.378 nan 8.370 nan 0.000 0.435 2 I N 2.555 122.895 120.570 -0.383 0.000 2.452 2 I HA 0.043 4.015 4.170 -0.331 0.000 0.287 2 I C 0.137 176.184 176.117 -0.117 0.000 1.079 2 I CA -0.071 60.859 61.300 -0.617 0.000 1.387 2 I CB -0.200 37.188 38.000 -1.021 0.000 1.404 2 I HN 0.087 nan 8.210 nan 0.000 0.522 3 N N 5.640 124.520 118.700 0.300 0.000 2.424 3 N HA 0.570 5.111 4.740 -0.331 0.000 0.271 3 N C 0.050 175.635 175.510 0.124 0.000 0.985 3 N CA -0.239 53.005 53.050 0.323 0.000 0.921 3 N CB 2.475 41.273 38.487 0.518 0.000 1.149 3 N HN 0.786 nan 8.380 nan 0.000 0.492 4 G N -0.572 108.006 108.800 -0.370 0.000 2.605 4 G HA2 0.839 4.601 3.960 -0.331 0.000 0.296 4 G HA3 0.839 4.601 3.960 -0.331 0.000 0.296 4 G C -0.538 173.370 174.900 -1.654 0.000 1.304 4 G CA -0.738 43.486 45.100 -1.459 0.000 0.941 4 G HN 0.649 nan 8.290 nan 0.000 0.475 5 G N -2.193 105.466 108.800 -1.902 0.000 2.320 5 G HA2 0.786 4.548 3.960 -0.331 0.000 0.296 5 G HA3 0.786 4.548 3.960 -0.331 0.000 0.296 5 G C -0.011 174.253 174.900 -1.060 0.000 1.306 5 G CA 0.912 44.700 45.100 -2.186 0.000 0.836 5 G HN 2.316 nan 8.290 nan 0.000 0.517 6 G N -0.919 107.476 108.800 -0.675 0.000 2.178 6 G HA2 0.493 4.255 3.960 -0.331 0.000 0.147 6 G HA3 0.493 4.255 3.960 -0.331 0.000 0.147 6 G C 0.704 175.641 174.900 0.062 0.000 1.245 6 G CA 1.096 46.139 45.100 -0.095 0.000 1.275 6 G HN 2.440 nan 8.290 nan 0.000 0.491 7 A N 0.474 123.422 122.820 0.215 0.000 2.600 7 A HA 0.435 4.557 4.320 -0.331 0.000 0.244 7 A C 1.809 179.567 177.584 0.289 0.000 1.016 7 A CA 2.277 54.456 52.037 0.237 0.000 0.778 7 A CB -0.168 18.983 19.000 0.253 0.000 0.920 7 A HN 2.261 nan 8.150 nan 0.000 0.513 8 T N 1.357 116.020 114.554 0.182 0.000 3.043 8 T HA -0.069 4.083 4.350 -0.331 0.000 0.263 8 T C 1.726 176.571 174.700 0.241 0.000 1.094 8 T CA 0.853 63.050 62.100 0.162 0.000 1.127 8 T CB -0.493 68.364 68.868 -0.017 0.000 0.905 8 T HN 0.616 nan 8.240 nan 0.000 0.490 9 L N 2.441 123.797 121.223 0.222 0.000 2.021 9 L HA 0.000 4.142 4.340 -0.331 0.000 0.215 9 L C -0.885 176.192 176.870 0.345 0.000 1.074 9 L CA 1.737 56.753 54.840 0.293 0.000 0.760 9 L CB -0.727 41.453 42.059 0.201 0.000 0.889 9 L HN 0.242 nan 8.230 nan 0.000 0.433 10 P HA -0.004 nan 4.420 nan 0.000 0.263 10 P C 0.876 178.037 177.300 -0.231 0.000 1.448 10 P CA 0.102 63.103 63.100 -0.165 0.000 0.983 10 P CB 0.341 31.699 31.700 -0.570 0.000 1.481 11 Q N 1.199 121.077 119.800 0.131 0.000 2.061 11 Q HA -0.189 3.953 4.340 -0.331 0.000 0.204 11 Q C 1.876 177.949 176.000 0.122 0.000 0.984 11 Q CA 2.247 58.176 55.803 0.210 0.000 0.846 11 Q CB -0.509 28.472 28.738 0.406 0.000 0.902 11 Q HN 0.176 nan 8.270 nan 0.000 0.421 12 A N 0.589 123.490 122.820 0.135 0.000 2.015 12 A HA -0.126 3.996 4.320 -0.331 0.000 0.219 12 A C 1.940 179.486 177.584 -0.065 0.000 1.163 12 A CA 1.084 53.127 52.037 0.010 0.000 0.646 12 A CB -0.564 18.320 19.000 -0.193 0.000 0.806 12 A HN 0.501 nan 8.150 nan 0.000 0.448 13 L N -1.208 119.939 121.223 -0.126 0.000 1.994 13 L HA -0.134 4.008 4.340 -0.331 0.000 0.208 13 L C 2.203 178.989 176.870 -0.140 0.000 1.071 13 L CA 2.066 56.809 54.840 -0.163 0.000 0.745 13 L CB -0.954 40.959 42.059 -0.244 0.000 0.892 13 L HN 0.438 nan 8.230 nan 0.000 0.431 14 Y N -0.039 120.201 120.300 -0.101 0.000 2.421 14 Y HA -0.087 4.262 4.550 -0.335 0.000 0.292 14 Y C 2.506 178.401 175.900 -0.008 0.000 1.136 14 Y CA 0.903 58.920 58.100 -0.138 0.000 1.255 14 Y CB -0.890 37.302 38.460 -0.447 0.000 0.991 14 Y HN 0.435 nan 8.280 nan 0.000 0.552 15 Q N -0.614 119.272 119.800 0.143 0.000 2.403 15 Q HA 0.038 4.180 4.340 -0.331 0.000 0.203 15 Q C 0.218 176.267 176.000 0.082 0.000 0.932 15 Q CA 0.220 56.107 55.803 0.139 0.000 0.945 15 Q CB 0.043 28.869 28.738 0.147 0.000 1.045 15 Q HN 0.194 nan 8.270 nan 0.000 0.511 16 T N 0.987 115.573 114.554 0.053 0.000 2.870 16 T HA 0.034 4.185 4.350 -0.331 0.000 0.300 16 T C 0.132 174.857 174.700 0.042 0.000 0.989 16 T CA -0.026 62.092 62.100 0.029 0.000 1.139 16 T CB 1.166 70.037 68.868 0.005 0.000 0.920 16 T HN 0.038 nan 8.240 nan 0.000 0.537 17 S N 2.322 118.041 115.700 0.032 0.000 2.563 17 S HA 0.343 4.615 4.470 -0.331 0.000 0.294 17 S C 1.617 176.234 174.600 0.029 0.000 1.279 17 S CA 0.866 59.087 58.200 0.033 0.000 1.069 17 S CB -0.455 62.760 63.200 0.024 0.000 0.828 17 S HN 1.167 nan 8.310 nan 0.000 0.497 18 G N 3.093 111.912 108.800 0.032 0.000 2.225 18 G HA2 -0.268 3.494 3.960 -0.331 0.000 0.254 18 G HA3 -0.268 3.494 3.960 -0.331 0.000 0.254 18 G C 0.815 175.732 174.900 0.028 0.000 0.988 18 G CA 0.303 45.418 45.100 0.024 0.000 0.625 18 G HN 0.761 nan 8.290 nan 0.000 0.527 19 V N 1.101 121.042 119.914 0.046 0.000 2.307 19 V HA 0.148 4.070 4.120 -0.331 0.000 0.245 19 V C 1.821 177.956 176.094 0.069 0.000 1.045 19 V CA 1.867 64.218 62.300 0.084 0.000 1.024 19 V CB -0.297 31.601 31.823 0.124 0.000 0.651 19 V HN 0.424 nan 8.190 nan 0.000 0.449 20 L N 0.802 121.993 121.223 -0.054 0.000 2.350 20 L HA 0.346 4.488 4.340 -0.331 0.000 0.275 20 L C 0.729 177.468 176.870 -0.218 0.000 1.099 20 L CA -0.198 54.423 54.840 -0.364 0.000 0.808 20 L CB 1.149 43.006 42.059 -0.337 0.000 1.149 20 L HN 0.325 nan 8.230 nan 0.000 0.442 21 T N -0.479 113.868 114.554 -0.344 0.000 2.902 21 T HA 0.610 4.762 4.350 -0.331 0.000 0.287 21 T C 0.327 175.074 174.700 0.079 0.000 1.048 21 T CA -0.714 61.343 62.100 -0.072 0.000 0.941 21 T CB 0.909 69.768 68.868 -0.015 0.000 1.432 21 T HN 0.641 nan 8.240 nan 0.000 0.586 22 A N -0.578 122.312 122.820 0.118 0.000 2.540 22 A HA 0.482 4.604 4.320 -0.331 0.000 0.239 22 A C 1.650 179.367 177.584 0.222 0.000 1.061 22 A CA 0.367 52.488 52.037 0.140 0.000 0.758 22 A CB -1.508 17.548 19.000 0.093 0.000 0.991 22 A HN 2.247 nan 8.150 nan 0.000 0.502 23 G N 0.863 109.761 108.800 0.164 0.000 2.217 23 G HA2 -0.222 3.540 3.960 -0.331 0.000 0.246 23 G HA3 -0.222 3.540 3.960 -0.331 0.000 0.246 23 G C 0.001 174.947 174.900 0.076 0.000 0.990 23 G CA 0.266 45.421 45.100 0.091 0.000 0.627 23 G HN 0.708 nan 8.290 nan 0.000 0.522 24 F N 2.501 122.451 119.950 -0.000 0.000 2.445 24 F HA 0.682 5.011 4.527 -0.330 0.000 0.359 24 F C 1.099 176.941 175.800 0.071 0.000 1.101 24 F CA -0.232 57.790 58.000 0.037 0.000 1.177 24 F CB 1.128 40.124 39.000 -0.006 0.000 1.110 24 F HN 0.379 nan 8.300 nan 0.000 0.522 25 A N 3.884 126.816 122.820 0.186 0.000 2.448 25 A HA 0.209 4.331 4.320 -0.331 0.000 0.239 25 A C 0.264 177.972 177.584 0.206 0.000 1.080 25 A CA -0.706 51.426 52.037 0.159 0.000 0.779 25 A CB 0.185 19.258 19.000 0.120 0.000 1.026 25 A HN 0.628 nan 8.150 nan 0.000 0.499 26 Q N -0.022 119.867 119.800 0.149 0.000 2.330 26 Q HA 0.030 4.171 4.340 -0.331 0.000 0.279 26 Q C -0.577 175.502 176.000 0.133 0.000 1.024 26 Q CA 0.400 56.297 55.803 0.158 0.000 0.900 26 Q CB 0.279 29.085 28.738 0.113 0.000 1.221 26 Q HN 0.628 nan 8.270 nan 0.000 0.396 27 Y N 2.188 122.518 120.300 0.049 0.000 2.610 27 Y HA 0.077 4.430 4.550 -0.329 0.000 0.332 27 Y C -0.083 175.719 175.900 -0.163 0.000 1.201 27 Y CA 0.356 58.411 58.100 -0.075 0.000 1.465 27 Y CB 0.403 38.915 38.460 0.086 0.000 1.283 27 Y HN 0.492 nan 8.280 nan 0.000 0.563 28 I N 6.006 126.038 120.570 -0.896 0.000 2.354 28 I HA 0.304 4.275 4.170 -0.331 0.000 0.286 28 I C 0.455 176.080 176.117 -0.820 0.000 1.007 28 I CA -0.606 60.272 61.300 -0.703 0.000 1.167 28 I CB 1.307 38.875 38.000 -0.720 0.000 1.320 28 I HN 0.834 nan 8.210 nan 0.000 0.458 29 G N 5.053 113.647 108.800 -0.342 0.000 2.338 29 G HA2 0.438 4.200 3.960 -0.331 0.000 0.295 29 G HA3 0.438 4.200 3.960 -0.331 0.000 0.295 29 G C 0.584 175.395 174.900 -0.147 0.000 1.132 29 G CA -0.242 44.765 45.100 -0.154 0.000 0.922 29 G HN 0.619 nan 8.290 nan 0.000 0.427 30 V N -0.071 119.766 119.914 -0.128 0.000 3.392 30 V HA 0.702 4.624 4.120 -0.331 0.000 0.294 30 V C 0.782 176.871 176.094 -0.009 0.000 1.561 30 V CA 0.179 62.440 62.300 -0.065 0.000 1.056 30 V CB -0.366 31.430 31.823 -0.046 0.000 0.882 30 V HN 1.916 nan 8.190 nan 0.000 0.440 31 G N 0.570 109.380 108.800 0.017 0.000 2.650 31 G HA2 -0.048 3.714 3.960 -0.331 0.000 0.686 31 G HA3 -0.048 3.714 3.960 -0.331 0.000 0.686 31 G C 0.136 175.086 174.900 0.083 0.000 1.205 31 G CA -0.069 45.066 45.100 0.058 0.000 0.781 31 G HN 0.344 nan 8.290 nan 0.000 0.648 32 S N 0.509 116.276 115.700 0.110 0.000 2.383 32 S HA -0.025 4.247 4.470 -0.331 0.000 0.227 32 S C 2.721 177.385 174.600 0.105 0.000 1.026 32 S CA 2.340 60.612 58.200 0.121 0.000 0.981 32 S CB -0.478 62.806 63.200 0.139 0.000 0.818 32 S HN 1.702 nan 8.310 nan 0.000 0.472 33 G N 2.679 111.539 108.800 0.100 0.000 2.446 33 G HA2 -0.257 3.504 3.960 -0.331 0.000 0.217 33 G HA3 -0.257 3.504 3.960 -0.331 0.000 0.217 33 G C 1.382 176.324 174.900 0.070 0.000 1.168 33 G CA 0.865 46.017 45.100 0.088 0.000 0.771 33 G HN 0.423 nan 8.290 nan 0.000 0.551 34 N N 1.120 119.857 118.700 0.062 0.000 2.188 34 N HA -0.080 4.461 4.740 -0.331 0.000 0.184 34 N C 2.375 177.920 175.510 0.059 0.000 1.018 34 N CA 1.243 54.319 53.050 0.043 0.000 0.858 34 N CB -0.709 37.801 38.487 0.039 0.000 0.989 34 N HN 0.320 nan 8.380 nan 0.000 0.426 35 G N 1.800 110.663 108.800 0.105 0.000 2.446 35 G HA2 -0.247 3.515 3.960 -0.331 0.000 0.217 35 G HA3 -0.247 3.515 3.960 -0.331 0.000 0.217 35 G C 1.622 176.588 174.900 0.110 0.000 1.168 35 G CA 0.705 45.897 45.100 0.154 0.000 0.771 35 G HN 0.306 nan 8.290 nan 0.000 0.551 36 K N 0.609 121.067 120.400 0.096 0.000 2.032 36 K HA -0.017 4.104 4.320 -0.331 0.000 0.209 36 K C 2.966 179.631 176.600 0.108 0.000 1.048 36 K CA 1.107 57.457 56.287 0.104 0.000 0.927 36 K CB -0.289 32.267 32.500 0.093 0.000 0.712 36 K HN 0.272 nan 8.250 nan 0.000 0.441 37 A N 1.602 124.458 122.820 0.061 0.000 1.933 37 A HA -0.121 4.000 4.320 -0.331 0.000 0.218 37 A C 2.395 179.962 177.584 -0.028 0.000 1.175 37 A CA 1.830 53.885 52.037 0.030 0.000 0.628 37 A CB -0.663 18.343 19.000 0.009 0.000 0.814 37 A HN 0.347 nan 8.150 nan 0.000 0.444 38 A N -1.101 121.650 122.820 -0.117 0.000 1.883 38 A HA -0.087 4.034 4.320 -0.331 0.000 0.217 38 A C 2.092 179.556 177.584 -0.201 0.000 1.186 38 A CA 1.721 53.555 52.037 -0.338 0.000 0.624 38 A CB -0.727 17.766 19.000 -0.844 0.000 0.822 38 A HN 0.700 nan 8.150 nan 0.000 0.444 39 F N 0.305 120.155 119.950 -0.167 0.000 2.128 39 F HA -0.038 4.294 4.527 -0.326 0.000 0.295 39 F C 1.910 177.750 175.800 0.067 0.000 1.100 39 F CA 1.618 59.576 58.000 -0.070 0.000 1.260 39 F CB -0.212 38.757 39.000 -0.052 0.000 1.009 39 F HN 0.116 nan 8.300 nan 0.000 0.476 40 L N 0.205 121.562 121.223 0.225 0.000 2.141 40 L HA -0.196 3.946 4.340 -0.331 0.000 0.209 40 L C 1.376 178.388 176.870 0.236 0.000 1.094 40 L CA 1.129 56.145 54.840 0.295 0.000 0.763 40 L CB -0.572 41.649 42.059 0.269 0.000 0.908 40 L HN 0.231 nan 8.230 nan 0.000 0.437 41 N N -0.412 118.348 118.700 0.100 0.000 2.205 41 N HA -0.032 4.510 4.740 -0.331 0.000 0.201 41 N C 0.037 175.579 175.510 0.052 0.000 1.128 41 N CA 0.042 53.129 53.050 0.062 0.000 0.867 41 N CB 0.213 38.709 38.487 0.014 0.000 0.996 41 N HN 0.139 nan 8.380 nan 0.000 0.503 42 N N 2.112 120.808 118.700 -0.008 0.000 2.688 42 N HA -0.219 4.323 4.740 -0.331 0.000 0.258 42 N C -1.481 173.960 175.510 -0.114 0.000 1.016 42 N CA 0.493 53.473 53.050 -0.117 0.000 0.747 42 N CB -1.039 37.404 38.487 -0.073 0.000 0.895 42 N HN 0.225 nan 8.380 nan 0.000 0.543 43 D N 0.055 120.357 120.400 -0.164 0.000 2.438 43 D HA 0.141 4.583 4.640 -0.331 0.000 0.257 43 D C 0.573 176.733 176.300 -0.235 0.000 1.148 43 D CA -0.559 53.358 54.000 -0.139 0.000 0.902 43 D CB -0.178 40.557 40.800 -0.108 0.000 1.062 43 D HN 0.354 nan 8.370 nan 0.000 0.518 44 Y N 2.357 122.490 120.300 -0.277 0.000 2.403 44 Y HA -0.191 4.161 4.550 -0.331 0.000 0.291 44 Y C 2.275 178.067 175.900 -0.180 0.000 1.143 44 Y CA 2.019 59.945 58.100 -0.291 0.000 1.257 44 Y CB 0.196 38.570 38.460 -0.143 0.000 0.984 44 Y HN 0.453 nan 8.280 nan 0.000 0.550 45 T N -2.753 111.763 114.554 -0.062 0.000 2.977 45 T HA -0.136 4.016 4.350 -0.331 0.000 0.271 45 T C 1.688 176.313 174.700 -0.124 0.000 1.105 45 T CA 0.945 63.011 62.100 -0.057 0.000 1.116 45 T CB -0.157 68.703 68.868 -0.014 0.000 0.878 45 T HN 0.128 nan 8.240 nan 0.000 0.509 46 K N 0.029 120.302 120.400 -0.212 0.000 2.365 46 K HA 0.134 4.255 4.320 -0.331 0.000 0.199 46 K C 1.438 177.988 176.600 -0.084 0.000 1.045 46 K CA 0.480 56.666 56.287 -0.169 0.000 0.962 46 K CB -0.266 32.112 32.500 -0.204 0.000 0.759 46 K HN 0.425 nan 8.250 nan 0.000 0.469 47 F N 0.883 120.597 119.950 -0.393 0.000 2.317 47 F HA 0.133 4.461 4.527 -0.332 0.000 0.290 47 F C 0.549 176.103 175.800 -0.411 0.000 1.075 47 F CA 0.317 58.011 58.000 -0.509 0.000 1.380 47 F CB 0.008 38.486 39.000 -0.871 0.000 1.093 47 F HN -0.085 nan 8.300 nan 0.000 0.524 48 Q N -0.013 119.669 119.800 -0.197 0.000 2.350 48 Q HA 0.556 4.698 4.340 -0.331 0.000 0.255 48 Q C -0.538 175.457 176.000 -0.007 0.000 0.951 48 Q CA -0.587 55.180 55.803 -0.061 0.000 0.751 48 Q CB 2.201 30.958 28.738 0.031 0.000 1.296 48 Q HN 0.102 nan 8.270 nan 0.000 0.453 49 A N 1.192 124.006 122.820 -0.010 0.000 2.587 49 A HA 0.369 4.491 4.320 -0.331 0.000 0.235 49 A C 1.389 178.990 177.584 0.028 0.000 1.044 49 A CA 1.358 53.397 52.037 0.004 0.000 0.754 49 A CB -0.400 18.600 19.000 -0.001 0.000 0.968 49 A HN 1.184 nan 8.150 nan 0.000 0.509 50 G N 0.653 109.473 108.800 0.034 0.000 2.199 50 G HA2 -0.173 3.588 3.960 -0.331 0.000 0.254 50 G HA3 -0.173 3.588 3.960 -0.331 0.000 0.254 50 G C 0.191 175.128 174.900 0.063 0.000 0.982 50 G CA 0.240 45.364 45.100 0.040 0.000 0.632 50 G HN 1.599 nan 8.290 nan 0.000 0.529 51 V N 1.969 121.950 119.914 0.111 0.000 2.350 51 V HA 0.610 4.532 4.120 -0.331 0.000 0.276 51 V C 1.163 177.363 176.094 0.175 0.000 1.028 51 V CA 0.632 63.026 62.300 0.156 0.000 0.860 51 V CB 1.296 33.282 31.823 0.271 0.000 0.990 51 V HN 0.660 nan 8.190 nan 0.000 0.453 52 T N -0.582 114.013 114.554 0.069 0.000 3.003 52 T HA 0.029 4.181 4.350 -0.331 0.000 0.261 52 T C 0.870 175.553 174.700 -0.029 0.000 1.003 52 T CA 0.122 62.245 62.100 0.038 0.000 0.917 52 T CB -0.172 68.711 68.868 0.024 0.000 1.084 52 T HN 0.581 nan 8.240 nan 0.000 0.522 53 N N 1.523 120.177 118.700 -0.078 0.000 2.389 53 N HA 0.225 4.766 4.740 -0.331 0.000 0.237 53 N C -0.369 175.028 175.510 -0.189 0.000 1.148 53 N CA -0.494 52.497 53.050 -0.100 0.000 0.854 53 N CB -0.004 38.443 38.487 -0.066 0.000 1.115 53 N HN 0.418 nan 8.380 nan 0.000 0.492 54 K N -0.314 119.899 120.400 -0.312 0.000 2.477 54 K HA 0.371 4.493 4.320 -0.331 0.000 0.255 54 K C -0.909 175.534 176.600 -0.262 0.000 0.952 54 K CA -0.850 55.197 56.287 -0.399 0.000 0.826 54 K CB 1.446 33.411 32.500 -0.893 0.000 1.331 54 K HN -0.033 nan 8.250 nan 0.000 0.437 55 N N 0.360 118.947 118.700 -0.189 0.000 2.476 55 N HA 0.305 4.847 4.740 -0.331 0.000 0.275 55 N C -0.850 174.501 175.510 -0.264 0.000 1.190 55 N CA -0.450 52.445 53.050 -0.259 0.000 0.977 55 N CB 1.368 39.621 38.487 -0.390 0.000 1.200 55 N HN 0.133 nan 8.380 nan 0.000 0.515 56 V N 1.611 121.327 119.914 -0.330 0.000 2.407 56 V HA 0.162 4.084 4.120 -0.331 0.000 0.278 56 V C 0.303 176.189 176.094 -0.346 0.000 1.037 56 V CA -0.214 61.947 62.300 -0.230 0.000 0.900 56 V CB 0.961 32.585 31.823 -0.331 0.000 0.983 56 V HN 0.697 nan 8.190 nan 0.000 0.459 57 H N 3.519 122.697 119.070 0.181 0.000 2.604 57 H HA 0.230 4.587 4.556 -0.331 0.000 0.273 57 H C 0.140 175.775 175.328 0.512 0.000 0.971 57 H CA 0.430 56.680 56.048 0.338 0.000 1.249 57 H CB 0.672 30.564 29.762 0.217 0.000 1.449 57 H HN 0.723 nan 8.280 nan 0.000 0.512 58 W N -0.465 120.938 121.300 0.172 0.000 2.989 58 W HA 0.756 5.217 4.660 -0.331 0.000 0.344 58 W C -1.985 174.509 176.519 -0.042 0.000 1.233 58 W CA -1.487 55.711 57.345 -0.245 0.000 1.187 58 W CB 0.764 29.438 29.460 -1.310 0.000 1.443 58 W HN -0.094 nan 8.180 nan 0.000 0.573 59 A N 0.797 123.549 122.820 -0.114 0.000 2.498 59 A HA 0.812 4.934 4.320 -0.331 0.000 0.298 59 A C -0.538 177.082 177.584 0.060 0.000 1.075 59 A CA -0.220 51.730 52.037 -0.145 0.000 0.714 59 A CB 1.391 20.404 19.000 0.022 0.000 1.299 59 A HN 1.271 nan 8.150 nan 0.000 0.407 60 G N -0.001 108.859 108.800 0.100 0.000 2.356 60 G HA2 0.544 4.306 3.960 -0.331 0.000 0.298 60 G HA3 0.544 4.306 3.960 -0.331 0.000 0.298 60 G C -0.373 174.672 174.900 0.240 0.000 1.145 60 G CA 0.132 45.424 45.100 0.320 0.000 0.850 60 G HN 1.233 nan 8.290 nan 0.000 0.487 61 S N 0.286 116.120 115.700 0.223 0.000 2.566 61 S HA 0.353 4.625 4.470 -0.331 0.000 0.273 61 S C -0.446 174.263 174.600 0.182 0.000 1.157 61 S CA -0.680 57.627 58.200 0.179 0.000 0.938 61 S CB 1.366 64.647 63.200 0.134 0.000 1.087 61 S HN 0.617 nan 8.310 nan 0.000 0.474 62 D N 1.792 122.296 120.400 0.174 0.000 2.363 62 D HA 0.214 4.656 4.640 -0.331 0.000 0.214 62 D C 0.269 176.675 176.300 0.176 0.000 1.093 62 D CA -0.138 53.966 54.000 0.174 0.000 0.837 62 D CB 0.622 41.519 40.800 0.161 0.000 0.948 62 D HN 0.261 nan 8.370 nan 0.000 0.507 63 S N 0.524 116.321 115.700 0.161 0.000 2.437 63 S HA 0.215 4.486 4.470 -0.331 0.000 0.305 63 S C 0.028 174.711 174.600 0.138 0.000 1.109 63 S CA -0.938 57.353 58.200 0.152 0.000 1.099 63 S CB 0.670 63.955 63.200 0.141 0.000 1.004 63 S HN -0.051 nan 8.310 nan 0.000 0.475 64 K N 3.360 123.844 120.400 0.139 0.000 2.414 64 K HA 0.138 4.260 4.320 -0.331 0.000 0.272 64 K C -0.182 176.482 176.600 0.107 0.000 0.993 64 K CA -0.027 56.335 56.287 0.126 0.000 0.964 64 K CB 0.276 32.851 32.500 0.126 0.000 0.925 64 K HN 0.634 nan 8.250 nan 0.000 0.487 65 L N 2.696 123.975 121.223 0.095 0.000 2.455 65 L HA -0.042 4.100 4.340 -0.331 0.000 0.272 65 L C 1.009 177.933 176.870 0.090 0.000 1.174 65 L CA 0.023 54.913 54.840 0.084 0.000 0.869 65 L CB 0.523 42.622 42.059 0.068 0.000 1.130 65 L HN 0.728 nan 8.230 nan 0.000 0.474 66 S N 2.450 118.202 115.700 0.087 0.000 2.624 66 S HA 0.357 4.629 4.470 -0.331 0.000 0.263 66 S C 1.211 175.859 174.600 0.080 0.000 1.287 66 S CA -0.256 57.993 58.200 0.082 0.000 0.990 66 S CB 1.535 64.781 63.200 0.077 0.000 0.950 66 S HN 0.684 nan 8.310 nan 0.000 0.561 67 A N 1.466 124.330 122.820 0.073 0.000 1.917 67 A HA -0.065 4.057 4.320 -0.331 0.000 0.219 67 A C 2.242 179.868 177.584 0.070 0.000 1.182 67 A CA 2.312 54.391 52.037 0.069 0.000 0.633 67 A CB -1.962 17.073 19.000 0.058 0.000 0.819 67 A HN 0.900 nan 8.150 nan 0.000 0.448 68 T N -0.277 114.316 114.554 0.066 0.000 2.777 68 T HA -0.115 4.037 4.350 -0.331 0.000 0.266 68 T C 1.773 176.521 174.700 0.080 0.000 1.040 68 T CA 1.565 63.703 62.100 0.064 0.000 1.141 68 T CB -0.249 68.651 68.868 0.054 0.000 0.868 68 T HN 0.664 nan 8.240 nan 0.000 0.444 69 E N 0.748 121.002 120.200 0.090 0.000 2.085 69 E HA -0.073 4.079 4.350 -0.331 0.000 0.194 69 E C 2.211 178.896 176.600 0.143 0.000 0.994 69 E CA 0.906 57.373 56.400 0.112 0.000 0.801 69 E CB -0.288 29.474 29.700 0.104 0.000 0.743 69 E HN 0.402 nan 8.360 nan 0.000 0.453 70 L N 0.341 121.638 121.223 0.124 0.000 2.027 70 L HA -0.185 3.957 4.340 -0.331 0.000 0.206 70 L C 2.706 179.669 176.870 0.155 0.000 1.074 70 L CA 1.053 55.979 54.840 0.143 0.000 0.745 70 L CB -0.452 41.678 42.059 0.117 0.000 0.898 70 L HN 0.127 nan 8.230 nan 0.000 0.433 71 S N -0.871 114.896 115.700 0.112 0.000 2.368 71 S HA -0.191 4.081 4.470 -0.331 0.000 0.225 71 S C 1.993 176.641 174.600 0.080 0.000 1.030 71 S CA 2.037 60.289 58.200 0.087 0.000 0.999 71 S CB -0.220 63.017 63.200 0.061 0.000 0.844 71 S HN 0.425 nan 8.310 nan 0.000 0.459 72 T N 0.227 114.834 114.554 0.088 0.000 2.746 72 T HA -0.073 4.078 4.350 -0.331 0.000 0.267 72 T C 1.456 176.197 174.700 0.068 0.000 1.039 72 T CA 1.552 63.689 62.100 0.061 0.000 1.142 72 T CB -0.538 68.368 68.868 0.064 0.000 0.866 72 T HN 0.594 nan 8.240 nan 0.000 0.444 73 Y N 1.766 122.080 120.300 0.023 0.000 2.200 73 Y HA 0.026 4.379 4.550 -0.328 0.000 0.290 73 Y C 2.528 178.431 175.900 0.004 0.000 1.137 73 Y CA 0.859 58.973 58.100 0.024 0.000 1.163 73 Y CB -0.524 38.001 38.460 0.109 0.000 0.988 73 Y HN 0.186 nan 8.280 nan 0.000 0.518 74 A N -0.619 122.303 122.820 0.169 0.000 1.933 74 A HA -0.202 3.920 4.320 -0.331 0.000 0.218 74 A C 2.410 179.976 177.584 -0.029 0.000 1.175 74 A CA 2.194 54.284 52.037 0.089 0.000 0.628 74 A CB -1.162 17.905 19.000 0.112 0.000 0.814 74 A HN 0.571 nan 8.150 nan 0.000 0.444 75 S N -0.534 115.140 115.700 -0.045 0.000 2.388 75 S HA 0.263 4.535 4.470 -0.331 0.000 0.223 75 S C 2.061 176.567 174.600 -0.157 0.000 1.034 75 S CA 1.036 59.189 58.200 -0.078 0.000 0.963 75 S CB -0.450 62.721 63.200 -0.049 0.000 0.827 75 S HN 0.790 nan 8.310 nan 0.000 0.481 76 A N 1.580 124.270 122.820 -0.216 0.000 1.943 76 A HA 0.251 4.372 4.320 -0.331 0.000 0.213 76 A C 2.162 179.432 177.584 -0.523 0.000 1.181 76 A CA 0.685 52.535 52.037 -0.313 0.000 0.653 76 A CB -0.054 18.781 19.000 -0.274 0.000 0.833 76 A HN 0.374 nan 8.150 nan 0.000 0.451 77 K N -1.041 118.938 120.400 -0.702 0.000 2.367 77 K HA 0.102 4.223 4.320 -0.331 0.000 0.198 77 K C 1.979 178.149 176.600 -0.718 0.000 1.132 77 K CA 0.821 56.463 56.287 -1.076 0.000 0.941 77 K CB -0.588 30.949 32.500 -1.606 0.000 1.052 77 K HN 0.583 nan 8.250 nan 0.000 0.507 78 Q N 1.683 121.196 119.800 -0.479 0.000 2.112 78 Q HA -0.128 4.014 4.340 -0.331 0.000 0.206 78 Q C -1.066 174.882 176.000 -0.086 0.000 0.987 78 Q CA 1.947 57.674 55.803 -0.127 0.000 0.858 78 Q CB -0.772 27.978 28.738 0.020 0.000 0.905 78 Q HN 0.053 nan 8.270 nan 0.000 0.420 79 P HA -0.134 nan 4.420 nan 0.000 0.218 79 P C 0.956 178.216 177.300 -0.068 0.000 1.148 79 P CA 2.224 65.271 63.100 -0.088 0.000 0.822 79 P CB -0.099 31.533 31.700 -0.113 0.000 0.784 80 T N -7.593 106.883 114.554 -0.129 0.000 2.990 80 T HA 0.065 4.217 4.350 -0.331 0.000 0.249 80 T C 1.082 175.913 174.700 0.219 0.000 1.039 80 T CA -0.040 62.047 62.100 -0.022 0.000 1.036 80 T CB -0.498 68.308 68.868 -0.105 0.000 0.994 80 T HN -0.023 nan 8.240 nan 0.000 0.489 81 W N 2.189 123.431 121.300 -0.097 0.000 3.058 81 W HA 0.643 5.104 4.660 -0.332 0.000 0.306 81 W C 1.324 177.823 176.519 -0.033 0.000 1.188 81 W CA -0.239 57.056 57.345 -0.084 0.000 1.651 81 W CB -0.456 28.928 29.460 -0.127 0.000 1.051 81 W HN 0.645 nan 8.180 nan 0.000 0.592 82 G N 1.283 110.204 108.800 0.202 0.000 2.756 82 G HA2 -0.223 3.538 3.960 -0.331 0.000 0.678 82 G HA3 -0.223 3.538 3.960 -0.331 0.000 0.678 82 G C -0.300 174.748 174.900 0.246 0.000 1.349 82 G CA -1.027 44.173 45.100 0.167 0.000 0.847 82 G HN -0.028 nan 8.290 nan 0.000 0.548 83 K N -0.016 120.510 120.400 0.210 0.000 2.436 83 K HA 0.354 4.476 4.320 -0.331 0.000 0.275 83 K C 1.020 177.786 176.600 0.277 0.000 0.999 83 K CA -0.125 56.311 56.287 0.249 0.000 0.980 83 K CB 0.390 33.001 32.500 0.184 0.000 0.919 83 K HN 0.724 nan 8.250 nan 0.000 0.484 84 L N 1.096 122.495 121.223 0.293 0.000 2.453 84 L HA 0.472 4.614 4.340 -0.331 0.000 0.261 84 L C -0.315 176.570 176.870 0.026 0.000 1.179 84 L CA 0.058 54.982 54.840 0.140 0.000 0.813 84 L CB 0.248 42.255 42.059 -0.086 0.000 1.110 84 L HN 0.423 nan 8.230 nan 0.000 0.466 85 I N 1.669 122.189 120.570 -0.083 0.000 2.406 85 I HA 0.440 4.412 4.170 -0.331 0.000 0.290 85 I C -0.414 175.563 176.117 -0.233 0.000 0.999 85 I CA -0.327 60.801 61.300 -0.286 0.000 1.124 85 I CB 1.681 39.362 38.000 -0.530 0.000 1.289 85 I HN 0.735 nan 8.210 nan 0.000 0.441 86 Q N 6.319 125.987 119.800 -0.220 0.000 2.310 86 Q HA 0.680 4.822 4.340 -0.331 0.000 0.270 86 Q C -2.035 173.935 176.000 -0.050 0.000 1.025 86 Q CA -0.454 55.306 55.803 -0.072 0.000 0.772 86 Q CB 2.810 31.563 28.738 0.025 0.000 1.253 86 Q HN 0.562 nan 8.270 nan 0.000 0.450 87 V N 5.476 125.402 119.914 0.020 0.000 2.971 87 V HA 0.649 4.571 4.120 -0.331 0.000 0.309 87 V C -2.588 173.626 176.094 0.200 0.000 1.130 87 V CA -2.219 60.141 62.300 0.101 0.000 0.964 87 V CB 2.664 34.413 31.823 -0.122 0.000 1.029 87 V HN 0.754 nan 8.190 nan 0.000 0.427 88 P HA 0.162 nan 4.420 nan 0.000 0.271 88 P C 0.018 177.480 177.300 0.270 0.000 1.218 88 P CA 0.400 63.576 63.100 0.127 0.000 0.780 88 P CB 1.640 33.177 31.700 -0.272 0.000 0.901 89 S N 2.166 118.033 115.700 0.279 0.000 2.527 89 S HA 0.174 4.446 4.470 -0.331 0.000 0.225 89 S C 0.660 175.355 174.600 0.159 0.000 1.046 89 S CA 0.835 59.227 58.200 0.320 0.000 0.929 89 S CB -0.257 63.181 63.200 0.397 0.000 0.851 89 S HN 0.480 nan 8.310 nan 0.000 0.565 90 V N -1.372 118.609 119.914 0.111 0.000 3.188 90 V HA 0.891 4.812 4.120 -0.331 0.000 0.305 90 V C -0.057 176.050 176.094 0.021 0.000 1.232 90 V CA -0.524 61.785 62.300 0.015 0.000 1.043 90 V CB 0.961 32.713 31.823 -0.118 0.000 1.068 90 V HN 0.308 nan 8.190 nan 0.000 0.439 91 G N 0.029 108.780 108.800 -0.081 0.000 2.448 91 G HA2 0.597 4.359 3.960 -0.331 0.000 0.285 91 G HA3 0.597 4.359 3.960 -0.331 0.000 0.285 91 G C -0.407 174.401 174.900 -0.153 0.000 1.176 91 G CA 0.128 45.019 45.100 -0.348 0.000 0.852 91 G HN 1.371 nan 8.290 nan 0.000 0.530 92 T N -1.153 113.303 114.554 -0.164 0.000 2.923 92 T HA 0.557 4.709 4.350 -0.331 0.000 0.311 92 T C 0.337 175.025 174.700 -0.019 0.000 1.183 92 T CA -0.208 61.918 62.100 0.045 0.000 1.020 92 T CB 1.154 70.096 68.868 0.124 0.000 1.165 92 T HN 1.019 nan 8.240 nan 0.000 0.482 93 S N 2.001 117.701 115.700 0.000 0.000 2.645 93 S HA 0.709 4.981 4.470 -0.331 0.000 0.266 93 S C -0.286 174.332 174.600 0.031 0.000 1.258 93 S CA -0.618 57.574 58.200 -0.013 0.000 0.990 93 S CB 0.952 64.054 63.200 -0.163 0.000 0.967 93 S HN 0.603 nan 8.310 nan 0.000 0.556 94 V N 1.464 121.427 119.914 0.081 0.000 2.378 94 V HA 0.687 4.608 4.120 -0.331 0.000 0.288 94 V C 0.511 176.639 176.094 0.056 0.000 1.016 94 V CA -0.575 61.763 62.300 0.064 0.000 0.840 94 V CB 0.579 32.447 31.823 0.076 0.000 0.994 94 V HN 1.169 nan 8.190 nan 0.000 0.431 95 A N 6.015 128.817 122.820 -0.030 0.000 2.286 95 A HA 0.809 4.931 4.320 -0.331 0.000 0.286 95 A C -0.236 177.344 177.584 -0.007 0.000 1.097 95 A CA -0.437 51.570 52.037 -0.050 0.000 0.821 95 A CB 0.501 19.437 19.000 -0.107 0.000 1.076 95 A HN 0.649 nan 8.150 nan 0.000 0.490 96 I N 2.648 123.261 120.570 0.071 0.000 2.697 96 I HA 0.245 4.217 4.170 -0.331 0.000 0.279 96 I C -2.474 173.775 176.117 0.220 0.000 1.171 96 I CA -2.177 59.208 61.300 0.142 0.000 1.135 96 I CB 0.148 38.280 38.000 0.221 0.000 1.445 96 I HN 0.351 nan 8.210 nan 0.000 0.541 97 P HA 0.437 nan 4.420 nan 0.000 0.277 97 P C -0.880 176.539 177.300 0.198 0.000 1.240 97 P CA 0.067 63.201 63.100 0.057 0.000 0.798 97 P CB 1.097 32.770 31.700 -0.045 0.000 0.979 98 F N -1.269 118.728 119.950 0.078 0.000 2.645 98 F HA 0.604 4.932 4.527 -0.331 0.000 0.310 98 F C -1.012 174.814 175.800 0.044 0.000 1.102 98 F CA -1.304 56.774 58.000 0.131 0.000 0.952 98 F CB 1.226 40.415 39.000 0.315 0.000 1.326 98 F HN 0.083 nan 8.300 nan 0.000 0.456 99 N N 2.227 121.048 118.700 0.203 0.000 2.706 99 N HA 0.399 4.941 4.740 -0.331 0.000 0.240 99 N C -1.768 173.763 175.510 0.036 0.000 1.039 99 N CA -0.326 52.742 53.050 0.031 0.000 0.888 99 N CB 0.817 39.313 38.487 0.016 0.000 1.128 99 N HN 0.753 nan 8.380 nan 0.000 0.512 100 K N 1.185 121.576 120.400 -0.015 0.000 2.670 100 K HA 0.351 4.473 4.320 -0.331 0.000 0.274 100 K C -1.159 175.346 176.600 -0.158 0.000 1.068 100 K CA -0.364 55.760 56.287 -0.272 0.000 0.967 100 K CB 0.521 32.415 32.500 -1.009 0.000 1.297 100 K HN 0.265 nan 8.250 nan 0.000 0.477 101 S N 1.254 116.865 115.700 -0.149 0.000 2.584 101 S HA 0.722 4.994 4.470 -0.331 0.000 0.270 101 S C 0.062 174.611 174.600 -0.085 0.000 1.346 101 S CA 0.636 58.779 58.200 -0.096 0.000 1.018 101 S CB 0.924 64.073 63.200 -0.085 0.000 0.899 101 S HN 0.911 nan 8.310 nan 0.000 0.542 102 G N 0.237 109.009 108.800 -0.046 0.000 2.312 102 G HA2 0.163 3.925 3.960 -0.331 0.000 0.322 102 G HA3 0.163 3.925 3.960 -0.331 0.000 0.322 102 G C 0.326 175.223 174.900 -0.005 0.000 1.645 102 G CA -0.120 44.961 45.100 -0.031 0.000 0.919 102 G HN 0.758 nan 8.290 nan 0.000 0.699 103 S N 0.330 116.026 115.700 -0.006 0.000 2.428 103 S HA 0.396 4.668 4.470 -0.331 0.000 0.230 103 S C 1.598 176.209 174.600 0.018 0.000 1.014 103 S CA 1.519 59.720 58.200 0.003 0.000 0.957 103 S CB 0.036 63.233 63.200 -0.004 0.000 0.784 103 S HN 2.232 nan 8.310 nan 0.000 0.499 104 A N 1.869 124.701 122.820 0.020 0.000 2.511 104 A HA 0.611 4.732 4.320 -0.331 0.000 0.242 104 A C 0.637 178.255 177.584 0.056 0.000 1.069 104 A CA 0.029 52.084 52.037 0.031 0.000 0.763 104 A CB -0.408 18.606 19.000 0.024 0.000 1.001 104 A HN 0.898 nan 8.150 nan 0.000 0.498 105 A N 2.491 125.347 122.820 0.060 0.000 2.450 105 A HA 0.482 4.604 4.320 -0.331 0.000 0.255 105 A C 0.124 177.763 177.584 0.092 0.000 1.096 105 A CA -0.238 51.851 52.037 0.087 0.000 0.778 105 A CB -0.065 18.977 19.000 0.069 0.000 1.031 105 A HN 1.045 nan 8.150 nan 0.000 0.494 106 V N 3.861 123.857 119.914 0.137 0.000 2.385 106 V HA 0.282 4.203 4.120 -0.331 0.000 0.269 106 V C -0.292 175.859 176.094 0.096 0.000 1.043 106 V CA -0.061 62.280 62.300 0.068 0.000 0.906 106 V CB 1.026 32.773 31.823 -0.128 0.000 0.995 106 V HN 0.907 nan 8.190 nan 0.000 0.467 107 D N 5.150 125.589 120.400 0.065 0.000 2.473 107 D HA 0.378 4.820 4.640 -0.331 0.000 0.253 107 D C -0.713 175.617 176.300 0.051 0.000 1.233 107 D CA -0.346 53.697 54.000 0.072 0.000 0.908 107 D CB 1.308 42.146 40.800 0.063 0.000 1.170 107 D HN 0.353 nan 8.370 nan 0.000 0.558 108 L N 2.619 123.877 121.223 0.058 0.000 2.305 108 L HA 0.339 4.480 4.340 -0.331 0.000 0.281 108 L C 1.130 178.023 176.870 0.038 0.000 1.085 108 L CA -0.646 54.219 54.840 0.043 0.000 0.813 108 L CB 1.341 43.438 42.059 0.063 0.000 1.157 108 L HN 0.418 nan 8.230 nan 0.000 0.436 109 S N 1.940 117.657 115.700 0.029 0.000 2.584 109 S HA 0.130 4.401 4.470 -0.331 0.000 0.270 109 S C 1.213 175.837 174.600 0.040 0.000 1.346 109 S CA -0.914 57.302 58.200 0.028 0.000 1.018 109 S CB 1.411 64.623 63.200 0.020 0.000 0.899 109 S HN 0.341 nan 8.310 nan 0.000 0.542 110 V N 1.639 121.579 119.914 0.043 0.000 2.332 110 V HA -0.162 3.759 4.120 -0.331 0.000 0.248 110 V C 2.799 178.917 176.094 0.039 0.000 1.055 110 V CA 1.889 64.229 62.300 0.067 0.000 1.038 110 V CB -0.959 30.896 31.823 0.054 0.000 0.651 110 V HN 0.800 nan 8.190 nan 0.000 0.450 111 Q N -0.273 119.538 119.800 0.019 0.000 2.167 111 Q HA -0.177 3.964 4.340 -0.331 0.000 0.202 111 Q C 2.210 178.225 176.000 0.025 0.000 0.970 111 Q CA 1.365 57.177 55.803 0.016 0.000 0.855 111 Q CB -0.248 28.495 28.738 0.009 0.000 0.911 111 Q HN 0.723 nan 8.270 nan 0.000 0.438 112 E N 0.420 120.634 120.200 0.023 0.000 2.072 112 E HA -0.164 3.988 4.350 -0.331 0.000 0.191 112 E C 2.015 178.640 176.600 0.042 0.000 0.985 112 E CA 0.616 57.023 56.400 0.011 0.000 0.801 112 E CB -0.117 29.580 29.700 -0.004 0.000 0.750 112 E HN 0.112 nan 8.360 nan 0.000 0.452 113 L N 0.847 122.127 121.223 0.094 0.000 2.012 113 L HA -0.237 3.905 4.340 -0.331 0.000 0.210 113 L C 2.238 179.250 176.870 0.238 0.000 1.073 113 L CA 1.753 56.717 54.840 0.208 0.000 0.748 113 L CB -0.487 41.695 42.059 0.204 0.000 0.891 113 L HN 0.212 nan 8.230 nan 0.000 0.431 114 c N 0.008 118.675 118.600 0.113 0.000 2.413 114 c HA -0.133 4.239 4.570 -0.331 0.000 0.276 114 c C 2.786 176.959 174.090 0.139 0.000 1.236 114 c CA 0.826 57.214 56.329 0.098 0.000 1.735 114 c CB -2.076 40.475 42.510 0.069 0.000 2.031 114 c HN 0.789 nan 8.230 nan 0.000 0.474 115 G N -0.052 108.787 108.800 0.065 0.000 2.422 115 G HA2 -0.124 3.638 3.960 -0.331 0.000 0.218 115 G HA3 -0.124 3.638 3.960 -0.331 0.000 0.218 115 G C 1.663 176.539 174.900 -0.040 0.000 1.146 115 G CA 1.194 46.296 45.100 0.002 0.000 0.769 115 G HN 0.412 nan 8.290 nan 0.000 0.547 116 V N 0.118 120.003 119.914 -0.048 0.000 2.307 116 V HA -0.074 3.848 4.120 -0.331 0.000 0.245 116 V C 2.366 178.312 176.094 -0.248 0.000 1.045 116 V CA 1.415 63.584 62.300 -0.218 0.000 1.024 116 V CB -0.539 31.089 31.823 -0.325 0.000 0.651 116 V HN 0.348 nan 8.190 nan 0.000 0.449 117 F N 0.591 120.592 119.950 0.084 0.000 2.710 117 F HA -0.024 4.307 4.527 -0.328 0.000 0.298 117 F C 2.444 178.414 175.800 0.283 0.000 1.137 117 F CA 0.996 59.140 58.000 0.240 0.000 1.444 117 F CB -0.276 38.890 39.000 0.276 0.000 1.111 117 F HN 0.254 nan 8.300 nan 0.000 0.580 118 S N -1.203 114.576 115.700 0.132 0.000 2.524 118 S HA 0.340 4.612 4.470 -0.331 0.000 0.216 118 S C 1.882 176.291 174.600 -0.318 0.000 0.987 118 S CA 0.514 58.397 58.200 -0.528 0.000 0.909 118 S CB 0.181 62.859 63.200 -0.869 0.000 0.781 118 S HN 0.476 nan 8.310 nan 0.000 0.521 119 G N 2.048 110.768 108.800 -0.134 0.000 2.195 119 G HA2 -0.362 3.400 3.960 -0.331 0.000 0.246 119 G HA3 -0.362 3.400 3.960 -0.331 0.000 0.246 119 G C 0.899 175.749 174.900 -0.082 0.000 0.984 119 G CA 0.457 45.502 45.100 -0.092 0.000 0.633 119 G HN 0.599 nan 8.290 nan 0.000 0.525 120 R N 0.347 120.794 120.500 -0.089 0.000 2.091 120 R HA 0.127 4.269 4.340 -0.331 0.000 0.238 120 R C 0.948 177.209 176.300 -0.065 0.000 1.136 120 R CA 1.399 57.466 56.100 -0.056 0.000 0.959 120 R CB -0.189 30.086 30.300 -0.042 0.000 0.856 120 R HN 0.463 nan 8.270 nan 0.000 0.437 121 I N 2.512 123.026 120.570 -0.093 0.000 2.307 121 I HA 0.101 4.073 4.170 -0.331 0.000 0.289 121 I C -0.419 175.591 176.117 -0.177 0.000 1.021 121 I CA -0.575 60.651 61.300 -0.123 0.000 1.224 121 I CB 1.517 39.437 38.000 -0.133 0.000 1.376 121 I HN 0.318 nan 8.210 nan 0.000 0.470 122 N N 2.971 121.578 118.700 -0.155 0.000 2.194 122 N HA 0.062 4.604 4.740 -0.331 0.000 0.231 122 N C -0.163 175.243 175.510 -0.172 0.000 1.247 122 N CA -0.361 52.588 53.050 -0.168 0.000 0.884 122 N CB 0.589 39.019 38.487 -0.096 0.000 1.146 122 N HN 0.519 nan 8.380 nan 0.000 0.516 123 T N -5.025 109.417 114.554 -0.187 0.000 2.900 123 T HA 0.354 4.506 4.350 -0.331 0.000 0.295 123 T C -0.071 174.516 174.700 -0.188 0.000 1.044 123 T CA -0.828 61.196 62.100 -0.127 0.000 0.995 123 T CB 0.832 69.687 68.868 -0.021 0.000 1.072 123 T HN 0.101 nan 8.240 nan 0.000 0.473 124 W N 0.862 122.133 121.300 -0.048 0.000 2.392 124 W HA 0.061 4.522 4.660 -0.331 0.000 0.279 124 W C 1.329 177.816 176.519 -0.054 0.000 1.225 124 W CA 1.001 58.307 57.345 -0.065 0.000 1.233 124 W CB -0.403 29.020 29.460 -0.062 0.000 1.122 124 W HN 0.806 nan 8.180 nan 0.000 0.561 125 D N -1.068 119.419 120.400 0.144 0.000 2.263 125 D HA -0.124 4.318 4.640 -0.331 0.000 0.208 125 D C 2.320 178.637 176.300 0.027 0.000 0.971 125 D CA 1.545 55.590 54.000 0.076 0.000 0.867 125 D CB -0.875 39.957 40.800 0.052 0.000 0.929 125 D HN 0.214 nan 8.370 nan 0.000 0.492 126 G N -0.210 108.581 108.800 -0.015 0.000 2.813 126 G HA2 0.072 3.833 3.960 -0.331 0.000 0.209 126 G HA3 0.072 3.833 3.960 -0.331 0.000 0.209 126 G C 0.465 175.333 174.900 -0.053 0.000 1.150 126 G CA -0.218 44.855 45.100 -0.044 0.000 0.785 126 G HN 0.216 nan 8.290 nan 0.000 0.535 127 I N 2.363 122.906 120.570 -0.046 0.000 2.315 127 I HA 0.183 4.155 4.170 -0.331 0.000 0.291 127 I C 0.558 176.682 176.117 0.011 0.000 1.006 127 I CA -0.624 60.656 61.300 -0.032 0.000 1.265 127 I CB 1.639 39.611 38.000 -0.047 0.000 1.387 127 I HN 0.050 nan 8.210 nan 0.000 0.475 128 S N 4.369 120.073 115.700 0.007 0.000 2.562 128 S HA 0.320 4.592 4.470 -0.331 0.000 0.281 128 S C 1.207 175.822 174.600 0.026 0.000 1.333 128 S CA -0.026 58.184 58.200 0.017 0.000 1.052 128 S CB 1.120 64.328 63.200 0.012 0.000 0.884 128 S HN 1.174 nan 8.310 nan 0.000 0.506 129 G N 1.774 110.590 108.800 0.028 0.000 2.203 129 G HA2 -0.335 3.426 3.960 -0.331 0.000 0.263 129 G HA3 -0.335 3.426 3.960 -0.331 0.000 0.263 129 G C 0.841 175.764 174.900 0.038 0.000 1.012 129 G CA 0.794 45.912 45.100 0.030 0.000 0.749 129 G HN 1.759 nan 8.290 nan 0.000 0.512 130 S N -1.052 114.678 115.700 0.050 0.000 2.470 130 S HA 0.345 4.617 4.470 -0.331 0.000 0.225 130 S C 2.425 177.051 174.600 0.044 0.000 1.006 130 S CA 1.385 59.624 58.200 0.065 0.000 0.934 130 S CB -0.073 63.207 63.200 0.133 0.000 0.778 130 S HN 2.315 nan 8.310 nan 0.000 0.517 131 G N 1.120 109.942 108.800 0.037 0.000 2.175 131 G HA2 -0.299 3.463 3.960 -0.331 0.000 0.265 131 G HA3 -0.299 3.463 3.960 -0.331 0.000 0.265 131 G C 0.133 175.038 174.900 0.009 0.000 0.979 131 G CA 0.556 45.668 45.100 0.019 0.000 0.663 131 G HN 0.665 nan 8.290 nan 0.000 0.533 132 R N -0.826 119.693 120.500 0.032 0.000 2.803 132 R HA 0.785 4.926 4.340 -0.331 0.000 0.276 132 R C -0.257 176.107 176.300 0.105 0.000 0.978 132 R CA -0.089 56.018 56.100 0.012 0.000 0.939 132 R CB 2.032 32.277 30.300 -0.093 0.000 1.179 132 R HN 0.144 nan 8.270 nan 0.000 0.472 133 T N -0.342 114.260 114.554 0.081 0.000 2.865 133 T HA 0.775 4.927 4.350 -0.331 0.000 0.294 133 T C -0.688 174.112 174.700 0.166 0.000 1.119 133 T CA 0.351 62.529 62.100 0.131 0.000 1.007 133 T CB 1.602 70.511 68.868 0.069 0.000 1.225 133 T HN 0.870 nan 8.240 nan 0.000 0.515 134 G N 2.135 111.041 108.800 0.176 0.000 2.603 134 G HA2 0.032 3.794 3.960 -0.331 0.000 0.686 134 G HA3 0.032 3.794 3.960 -0.331 0.000 0.686 134 G C -3.214 171.845 174.900 0.265 0.000 1.286 134 G CA -0.617 44.591 45.100 0.181 0.000 0.871 134 G HN 0.706 nan 8.290 nan 0.000 0.568 135 P HA 0.455 nan 4.420 nan 0.000 0.271 135 P C -0.026 177.380 177.300 0.177 0.000 1.218 135 P CA -0.058 63.119 63.100 0.128 0.000 0.780 135 P CB 0.733 32.487 31.700 0.089 0.000 0.901 136 I N 2.231 122.755 120.570 -0.077 0.000 2.353 136 I HA 0.238 4.210 4.170 -0.331 0.000 0.293 136 I C 0.157 176.239 176.117 -0.059 0.000 0.992 136 I CA -0.843 60.339 61.300 -0.196 0.000 1.268 136 I CB 1.506 39.146 38.000 -0.600 0.000 1.387 136 I HN 0.000 nan 8.210 nan 0.000 0.478 137 V N 7.348 127.282 119.914 0.034 0.000 2.409 137 V HA 0.281 4.202 4.120 -0.331 0.000 0.291 137 V C 0.023 176.127 176.094 0.017 0.000 1.020 137 V CA -0.706 61.616 62.300 0.037 0.000 0.848 137 V CB 1.972 33.843 31.823 0.079 0.000 0.990 137 V HN 0.368 nan 8.190 nan 0.000 0.430 138 V N 6.297 126.212 119.914 0.002 0.000 2.461 138 V HA 0.330 4.252 4.120 -0.331 0.000 0.275 138 V C 0.104 176.291 176.094 0.155 0.000 1.047 138 V CA -0.285 62.018 62.300 0.004 0.000 0.955 138 V CB 1.627 33.430 31.823 -0.033 0.000 0.988 138 V HN 0.609 nan 8.190 nan 0.000 0.471 139 V N 6.728 126.715 119.914 0.121 0.000 2.472 139 V HA 0.580 4.501 4.120 -0.331 0.000 0.290 139 V C -0.490 175.669 176.094 0.108 0.000 1.037 139 V CA -0.515 61.831 62.300 0.077 0.000 0.908 139 V CB 1.142 32.950 31.823 -0.026 0.000 0.985 139 V HN 0.883 nan 8.190 nan 0.000 0.454 140 Y N 2.454 122.760 120.300 0.009 0.000 2.644 140 Y HA 0.762 5.113 4.550 -0.331 0.000 0.338 140 Y C -0.334 175.587 175.900 0.035 0.000 1.119 140 Y CA -1.674 56.431 58.100 0.009 0.000 1.060 140 Y CB 1.207 39.817 38.460 0.251 0.000 1.294 140 Y HN 0.311 nan 8.280 nan 0.000 0.472 141 R N 1.553 122.165 120.500 0.187 0.000 2.316 141 R HA 0.145 4.287 4.340 -0.331 0.000 0.314 141 R C 0.962 177.388 176.300 0.211 0.000 1.069 141 R CA 0.592 56.759 56.100 0.113 0.000 0.959 141 R CB 1.287 31.702 30.300 0.191 0.000 0.987 141 R HN 1.068 nan 8.270 nan 0.000 0.446 142 S N 1.620 117.331 115.700 0.019 0.000 2.402 142 S HA -0.115 4.156 4.470 -0.331 0.000 0.229 142 S C 0.841 175.535 174.600 0.157 0.000 1.021 142 S CA 0.556 58.805 58.200 0.081 0.000 0.974 142 S CB 0.059 63.251 63.200 -0.012 0.000 0.800 142 S HN 0.684 nan 8.310 nan 0.000 0.484 143 E N 1.516 121.793 120.200 0.128 0.000 2.405 143 E HA 0.375 4.527 4.350 -0.331 0.000 0.249 143 E C -0.771 175.921 176.600 0.154 0.000 1.028 143 E CA -0.891 55.581 56.400 0.120 0.000 0.897 143 E CB 0.790 30.534 29.700 0.073 0.000 1.262 143 E HN 0.046 nan 8.360 nan 0.000 0.442 144 S N 0.235 116.012 115.700 0.129 0.000 2.429 144 S HA 0.183 4.455 4.470 -0.331 0.000 0.292 144 S C -0.472 174.214 174.600 0.144 0.000 1.183 144 S CA -0.136 58.147 58.200 0.139 0.000 1.088 144 S CB -0.654 62.613 63.200 0.112 0.000 1.018 144 S HN 0.491 nan 8.310 nan 0.000 0.511 145 S N 3.514 119.322 115.700 0.182 0.000 2.532 145 S HA 0.611 4.883 4.470 -0.331 0.000 0.299 145 S C 1.157 175.878 174.600 0.202 0.000 1.105 145 S CA -0.267 58.046 58.200 0.189 0.000 1.018 145 S CB 1.264 64.600 63.200 0.227 0.000 1.021 145 S HN 0.804 nan 8.310 nan 0.000 0.483 146 G N 2.567 111.477 108.800 0.183 0.000 2.421 146 G HA2 -0.075 3.686 3.960 -0.331 0.000 0.217 146 G HA3 -0.075 3.686 3.960 -0.331 0.000 0.217 146 G C 1.114 176.140 174.900 0.209 0.000 1.143 146 G CA 1.248 46.460 45.100 0.187 0.000 0.784 146 G HN 0.732 nan 8.290 nan 0.000 0.541 147 T N 1.093 115.783 114.554 0.227 0.000 2.746 147 T HA -0.129 4.022 4.350 -0.331 0.000 0.267 147 T C 2.616 177.509 174.700 0.321 0.000 1.039 147 T CA 1.739 64.000 62.100 0.268 0.000 1.142 147 T CB -0.538 68.492 68.868 0.269 0.000 0.866 147 T HN 0.266 nan 8.240 nan 0.000 0.444 148 T N 1.614 116.390 114.554 0.370 0.000 2.720 148 T HA -0.152 4.000 4.350 -0.331 0.000 0.268 148 T C 1.917 176.745 174.700 0.214 0.000 1.037 148 T CA 1.580 63.855 62.100 0.291 0.000 1.144 148 T CB -0.286 68.817 68.868 0.391 0.000 0.864 148 T HN 0.560 nan 8.240 nan 0.000 0.444 149 E N 0.536 120.864 120.200 0.214 0.000 2.051 149 E HA -0.103 4.049 4.350 -0.331 0.000 0.192 149 E C 2.190 178.904 176.600 0.191 0.000 0.991 149 E CA 0.882 57.393 56.400 0.186 0.000 0.799 149 E CB -0.215 29.592 29.700 0.179 0.000 0.748 149 E HN 0.433 nan 8.360 nan 0.000 0.449 150 L N 0.029 121.379 121.223 0.213 0.000 2.083 150 L HA -0.167 3.975 4.340 -0.331 0.000 0.209 150 L C 2.475 179.484 176.870 0.231 0.000 1.083 150 L CA 0.989 55.968 54.840 0.232 0.000 0.752 150 L CB -0.427 41.761 42.059 0.215 0.000 0.899 150 L HN 0.249 nan 8.230 nan 0.000 0.433 151 F N 1.132 121.066 119.950 -0.027 0.000 2.163 151 F HA -0.177 4.150 4.527 -0.333 0.000 0.297 151 F C 2.771 178.490 175.800 -0.136 0.000 1.094 151 F CA 1.768 59.659 58.000 -0.181 0.000 1.290 151 F CB -0.587 38.106 39.000 -0.511 0.000 1.017 151 F HN 0.111 nan 8.300 nan 0.000 0.483 152 T N -1.715 112.748 114.554 -0.150 0.000 2.962 152 T HA -0.105 4.047 4.350 -0.331 0.000 0.270 152 T C 2.106 176.765 174.700 -0.069 0.000 1.088 152 T CA 0.892 62.880 62.100 -0.188 0.000 1.127 152 T CB -0.535 68.344 68.868 0.018 0.000 0.883 152 T HN 0.289 nan 8.240 nan 0.000 0.493 153 R N -0.365 120.177 120.500 0.071 0.000 2.091 153 R HA 0.014 4.156 4.340 -0.331 0.000 0.238 153 R C 2.113 178.527 176.300 0.189 0.000 1.136 153 R CA 1.649 57.860 56.100 0.186 0.000 0.959 153 R CB -0.560 29.931 30.300 0.319 0.000 0.856 153 R HN 0.462 nan 8.270 nan 0.000 0.437 154 F N 1.369 121.241 119.950 -0.130 0.000 2.128 154 F HA -0.089 4.237 4.527 -0.334 0.000 0.295 154 F C 1.934 177.463 175.800 -0.451 0.000 1.100 154 F CA 1.267 58.968 58.000 -0.499 0.000 1.260 154 F CB -0.179 38.409 39.000 -0.687 0.000 1.009 154 F HN -0.125 nan 8.300 nan 0.000 0.476 155 L N 0.313 121.228 121.223 -0.514 0.000 2.042 155 L HA -0.285 3.857 4.340 -0.331 0.000 0.210 155 L C 2.500 179.198 176.870 -0.287 0.000 1.076 155 L CA 1.764 56.222 54.840 -0.635 0.000 0.749 155 L CB -1.122 40.224 42.059 -1.188 0.000 0.893 155 L HN 0.342 nan 8.230 nan 0.000 0.432 156 N N 0.770 119.391 118.700 -0.133 0.000 2.104 156 N HA -0.201 4.341 4.740 -0.331 0.000 0.190 156 N C 1.790 177.285 175.510 -0.025 0.000 1.024 156 N CA 1.638 54.697 53.050 0.016 0.000 0.853 156 N CB 0.148 38.667 38.487 0.055 0.000 1.008 156 N HN 0.336 nan 8.380 nan 0.000 0.424 157 A N 0.357 123.127 122.820 -0.085 0.000 1.968 157 A HA 0.002 4.124 4.320 -0.331 0.000 0.217 157 A C 2.048 179.524 177.584 -0.180 0.000 1.169 157 A CA 0.970 52.969 52.037 -0.063 0.000 0.638 157 A CB 0.062 19.121 19.000 0.099 0.000 0.812 157 A HN 0.195 nan 8.150 nan 0.000 0.446 158 K N -1.559 118.625 120.400 -0.360 0.000 2.436 158 K HA 0.165 4.287 4.320 -0.331 0.000 0.198 158 K C -0.080 176.398 176.600 -0.203 0.000 1.174 158 K CA 0.300 56.356 56.287 -0.384 0.000 0.951 158 K CB 0.073 32.094 32.500 -0.798 0.000 1.040 158 K HN 0.366 nan 8.250 nan 0.000 0.536 159 c N 4.577 123.104 118.600 -0.122 0.000 2.298 159 c HA 0.171 4.543 4.570 -0.331 0.000 0.451 159 c C 1.289 175.434 174.090 0.091 0.000 1.028 159 c CA -0.808 55.542 56.329 0.035 0.000 1.324 159 c CB -1.761 40.870 42.510 0.202 0.000 1.534 159 c HN 0.389 nan 8.230 nan 0.000 0.528 160 N N 0.930 119.650 118.700 0.034 0.000 2.270 160 N HA 0.076 4.618 4.740 -0.331 0.000 0.198 160 N C 0.518 176.050 175.510 0.038 0.000 1.117 160 N CA 0.240 53.310 53.050 0.033 0.000 0.845 160 N CB 0.265 38.756 38.487 0.006 0.000 0.980 160 N HN 0.554 nan 8.380 nan 0.000 0.486 161 A N -0.139 122.712 122.820 0.052 0.000 2.616 161 A HA 0.281 4.403 4.320 -0.331 0.000 0.294 161 A C -0.031 177.591 177.584 0.062 0.000 1.091 161 A CA -0.430 51.632 52.037 0.043 0.000 0.971 161 A CB 0.379 19.395 19.000 0.027 0.000 1.222 161 A HN 0.053 nan 8.150 nan 0.000 0.521 162 E N -0.144 120.117 120.200 0.101 0.000 2.254 162 E HA 0.355 4.507 4.350 -0.331 0.000 0.261 162 E C -0.468 176.211 176.600 0.131 0.000 1.051 162 E CA -0.447 56.041 56.400 0.145 0.000 0.902 162 E CB 0.614 30.467 29.700 0.255 0.000 1.168 162 E HN 0.067 nan 8.360 nan 0.000 0.423 163 T N 1.136 115.789 114.554 0.165 0.000 3.945 163 T HA 0.512 4.663 4.350 -0.331 0.000 0.306 163 T C 0.236 174.924 174.700 -0.019 0.000 1.475 163 T CA 0.140 62.283 62.100 0.072 0.000 1.177 163 T CB -0.441 68.462 68.868 0.058 0.000 1.272 163 T HN 0.632 nan 8.240 nan 0.000 0.930 164 G N 2.510 111.230 108.800 -0.133 0.000 2.353 164 G HA2 0.205 3.966 3.960 -0.331 0.000 0.424 164 G HA3 0.205 3.966 3.960 -0.331 0.000 0.424 164 G C -1.622 173.068 174.900 -0.350 0.000 1.320 164 G CA -1.069 43.738 45.100 -0.489 0.000 0.995 164 G HN 0.721 nan 8.290 nan 0.000 0.580 165 N N -1.742 116.655 118.700 -0.506 0.000 2.455 165 N HA 0.766 5.308 4.740 -0.331 0.000 0.278 165 N C -1.275 174.100 175.510 -0.225 0.000 1.291 165 N CA -1.083 51.858 53.050 -0.181 0.000 0.780 165 N CB 1.285 39.735 38.487 -0.061 0.000 1.520 165 N HN 0.425 nan 8.380 nan 0.000 0.486 166 F N 0.412 120.438 119.950 0.126 0.000 2.411 166 F HA 0.635 4.964 4.527 -0.329 0.000 0.350 166 F C 0.908 176.702 175.800 -0.009 0.000 1.114 166 F CA -0.599 57.450 58.000 0.080 0.000 1.135 166 F CB 1.093 40.120 39.000 0.045 0.000 1.120 166 F HN 0.702 nan 8.300 nan 0.000 0.495 167 A N 3.134 126.031 122.820 0.129 0.000 2.316 167 A HA 0.599 4.721 4.320 -0.331 0.000 0.284 167 A C -0.430 177.213 177.584 0.098 0.000 1.115 167 A CA -0.680 51.403 52.037 0.077 0.000 0.812 167 A CB 0.449 19.463 19.000 0.024 0.000 1.064 167 A HN 0.542 nan 8.150 nan 0.000 0.489 168 V N 2.000 121.964 119.914 0.084 0.000 2.529 168 V HA 0.467 4.388 4.120 -0.331 0.000 0.292 168 V C 0.774 176.924 176.094 0.093 0.000 1.028 168 V CA 0.855 63.211 62.300 0.092 0.000 1.074 168 V CB 0.347 32.227 31.823 0.096 0.000 0.958 168 V HN 1.078 nan 8.190 nan 0.000 0.481 169 T N 2.134 116.754 114.554 0.111 0.000 2.769 169 T HA 0.336 4.488 4.350 -0.331 0.000 0.306 169 T C 0.693 175.485 174.700 0.154 0.000 1.400 169 T CA 0.214 62.384 62.100 0.117 0.000 1.007 169 T CB 1.950 70.877 68.868 0.098 0.000 1.392 169 T HN 0.809 nan 8.240 nan 0.000 0.500 170 T N -0.771 113.876 114.554 0.156 0.000 3.060 170 T HA 0.258 4.410 4.350 -0.331 0.000 0.249 170 T C 0.479 175.313 174.700 0.224 0.000 1.079 170 T CA 0.163 62.374 62.100 0.186 0.000 1.013 170 T CB -0.101 68.862 68.868 0.158 0.000 0.975 170 T HN 0.504 nan 8.240 nan 0.000 0.518 171 T N 2.301 116.982 114.554 0.210 0.000 2.963 171 T HA 0.388 4.540 4.350 -0.331 0.000 0.343 171 T C 0.040 174.901 174.700 0.268 0.000 1.146 171 T CA -0.702 61.544 62.100 0.244 0.000 1.016 171 T CB 0.579 69.551 68.868 0.173 0.000 1.046 171 T HN 0.218 nan 8.240 nan 0.000 0.496 172 F N 2.918 123.024 119.950 0.261 0.000 2.202 172 F HA -0.013 4.315 4.527 -0.332 0.000 0.301 172 F C 2.264 178.112 175.800 0.080 0.000 1.082 172 F CA 1.743 59.877 58.000 0.222 0.000 1.313 172 F CB -0.140 39.084 39.000 0.374 0.000 1.024 172 F HN 0.652 nan 8.300 nan 0.000 0.495 173 G N -1.238 107.616 108.800 0.090 0.000 2.499 173 G HA2 -0.294 3.468 3.960 -0.331 0.000 0.221 173 G HA3 -0.294 3.468 3.960 -0.331 0.000 0.221 173 G C 1.376 176.219 174.900 -0.095 0.000 1.109 173 G CA 1.424 46.479 45.100 -0.074 0.000 0.749 173 G HN 0.477 nan 8.290 nan 0.000 0.568 174 T N -3.623 110.891 114.554 -0.066 0.000 3.044 174 T HA 0.310 4.461 4.350 -0.331 0.000 0.260 174 T C 2.000 176.640 174.700 -0.100 0.000 1.019 174 T CA 0.882 62.944 62.100 -0.064 0.000 0.921 174 T CB 0.550 69.414 68.868 -0.006 0.000 1.053 174 T HN 0.088 nan 8.240 nan 0.000 0.533 175 S N 0.596 116.192 115.700 -0.174 0.000 2.338 175 S HA 0.129 4.401 4.470 -0.331 0.000 0.218 175 S C 0.353 174.912 174.600 -0.069 0.000 1.032 175 S CA 0.127 58.269 58.200 -0.096 0.000 0.999 175 S CB -0.459 62.666 63.200 -0.125 0.000 0.905 175 S HN 0.549 nan 8.310 nan 0.000 0.439 176 F N 2.630 122.359 119.950 -0.368 0.000 2.438 176 F HA 0.358 4.687 4.527 -0.331 0.000 0.356 176 F C 1.489 177.075 175.800 -0.356 0.000 1.099 176 F CA -0.425 57.240 58.000 -0.559 0.000 1.185 176 F CB 1.077 39.624 39.000 -0.754 0.000 1.115 176 F HN 0.242 nan 8.300 nan 0.000 0.526 177 S N 2.582 117.725 115.700 -0.929 0.000 2.442 177 S HA -0.063 4.208 4.470 -0.331 0.000 0.236 177 S C 1.758 175.973 174.600 -0.642 0.000 1.007 177 S CA 0.794 58.605 58.200 -0.649 0.000 0.965 177 S CB -0.660 62.219 63.200 -0.535 0.000 0.773 177 S HN 0.811 nan 8.310 nan 0.000 0.504 178 G N 0.462 108.636 108.800 -1.044 0.000 3.233 178 G HA2 0.516 4.278 3.960 -0.331 0.000 0.227 178 G HA3 0.516 4.278 3.960 -0.331 0.000 0.227 178 G C 0.737 175.625 174.900 -0.021 0.000 1.175 178 G CA -0.038 44.815 45.100 -0.412 0.000 0.781 178 G HN 1.146 nan 8.290 nan 0.000 0.542 179 G N -0.556 108.233 108.800 -0.018 0.000 2.757 179 G HA2 -0.164 3.598 3.960 -0.331 0.000 0.638 179 G HA3 -0.164 3.598 3.960 -0.331 0.000 0.638 179 G C -0.212 174.753 174.900 0.107 0.000 1.344 179 G CA -0.695 44.425 45.100 0.034 0.000 0.855 179 G HN 0.478 nan 8.290 nan 0.000 0.537 180 L N 1.313 122.554 121.223 0.029 0.000 2.452 180 L HA 0.366 4.508 4.340 -0.331 0.000 0.267 180 L C -1.360 175.551 176.870 0.069 0.000 1.188 180 L CA -1.437 53.422 54.840 0.031 0.000 0.821 180 L CB 0.452 42.504 42.059 -0.013 0.000 1.102 180 L HN 0.433 nan 8.230 nan 0.000 0.470 181 P HA 0.073 nan 4.420 nan 0.000 0.268 181 P C -0.738 176.600 177.300 0.063 0.000 1.205 181 P CA -0.346 62.785 63.100 0.051 0.000 0.771 181 P CB 0.569 32.288 31.700 0.032 0.000 0.858 182 A N 2.891 125.738 122.820 0.045 0.000 2.565 182 A HA 0.371 4.493 4.320 -0.331 0.000 0.237 182 A C 1.600 179.220 177.584 0.059 0.000 1.053 182 A CA 0.770 52.837 52.037 0.049 0.000 0.755 182 A CB -1.318 17.702 19.000 0.033 0.000 0.980 182 A HN 0.940 nan 8.150 nan 0.000 0.506 183 G N 0.712 109.557 108.800 0.075 0.000 2.184 183 G HA2 0.116 3.878 3.960 -0.331 0.000 0.264 183 G HA3 0.116 3.878 3.960 -0.331 0.000 0.264 183 G C 0.682 175.651 174.900 0.115 0.000 0.975 183 G CA 0.657 45.806 45.100 0.081 0.000 0.642 183 G HN 2.313 nan 8.290 nan 0.000 0.536 184 A N -0.583 122.334 122.820 0.162 0.000 2.520 184 A HA 0.559 4.681 4.320 -0.331 0.000 0.235 184 A C 0.484 178.254 177.584 0.310 0.000 1.065 184 A CA 0.858 53.055 52.037 0.267 0.000 0.764 184 A CB 0.770 19.982 19.000 0.353 0.000 1.002 184 A HN 1.212 nan 8.150 nan 0.000 0.502 185 V N 1.880 121.943 119.914 0.248 0.000 2.448 185 V HA 0.574 4.496 4.120 -0.331 0.000 0.295 185 V C 0.591 176.543 176.094 -0.235 0.000 1.025 185 V CA -0.186 62.149 62.300 0.058 0.000 0.859 185 V CB 1.290 33.124 31.823 0.019 0.000 0.988 185 V HN 1.197 nan 8.190 nan 0.000 0.431 186 A N 4.090 126.666 122.820 -0.406 0.000 2.309 186 A HA 0.944 5.066 4.320 -0.331 0.000 0.298 186 A C 0.154 177.524 177.584 -0.357 0.000 1.165 186 A CA 0.206 51.784 52.037 -0.765 0.000 0.821 186 A CB 0.982 19.665 19.000 -0.530 0.000 1.102 186 A HN 1.428 nan 8.150 nan 0.000 0.500 187 A N 1.218 123.841 122.820 -0.329 0.000 2.564 187 A HA 0.872 4.994 4.320 -0.331 0.000 0.288 187 A C -0.351 177.145 177.584 -0.146 0.000 1.164 187 A CA -0.524 51.401 52.037 -0.186 0.000 0.712 187 A CB 1.136 20.040 19.000 -0.160 0.000 1.303 187 A HN 0.832 nan 8.150 nan 0.000 0.418 188 T N 0.597 115.087 114.554 -0.107 0.000 2.812 188 T HA 0.683 4.834 4.350 -0.331 0.000 0.282 188 T C 0.176 174.819 174.700 -0.094 0.000 0.990 188 T CA 0.600 62.653 62.100 -0.077 0.000 0.960 188 T CB 1.016 69.852 68.868 -0.054 0.000 0.948 188 T HN 2.431 nan 8.240 nan 0.000 0.438 189 G N 2.151 110.900 108.800 -0.086 0.000 2.755 189 G HA2 -0.181 3.581 3.960 -0.331 0.000 0.686 189 G HA3 -0.181 3.581 3.960 -0.331 0.000 0.686 189 G C 0.819 175.610 174.900 -0.181 0.000 1.427 189 G CA -0.267 44.761 45.100 -0.121 0.000 0.873 189 G HN 0.635 nan 8.290 nan 0.000 0.580 190 S N 0.231 115.783 115.700 -0.246 0.000 2.359 190 S HA -0.180 4.091 4.470 -0.331 0.000 0.224 190 S C 2.380 176.745 174.600 -0.392 0.000 1.035 190 S CA 2.386 60.386 58.200 -0.333 0.000 1.018 190 S CB -0.274 62.637 63.200 -0.482 0.000 0.876 190 S HN 0.707 nan 8.310 nan 0.000 0.448 191 Q N 0.240 119.742 119.800 -0.497 0.000 2.119 191 Q HA -0.008 4.133 4.340 -0.331 0.000 0.201 191 Q C 2.524 178.404 176.000 -0.200 0.000 0.972 191 Q CA 1.173 56.762 55.803 -0.357 0.000 0.847 191 Q CB -0.509 28.029 28.738 -0.334 0.000 0.903 191 Q HN 0.623 nan 8.270 nan 0.000 0.433 192 G N 0.224 108.916 108.800 -0.181 0.000 2.418 192 G HA2 -0.225 3.537 3.960 -0.331 0.000 0.217 192 G HA3 -0.225 3.537 3.960 -0.331 0.000 0.217 192 G C 1.492 176.313 174.900 -0.131 0.000 1.158 192 G CA 0.806 45.827 45.100 -0.131 0.000 0.771 192 G HN 0.210 nan 8.290 nan 0.000 0.545 193 V N 1.138 120.956 119.914 -0.160 0.000 2.358 193 V HA -0.151 3.770 4.120 -0.331 0.000 0.246 193 V C 2.941 178.957 176.094 -0.129 0.000 1.047 193 V CA 1.639 63.841 62.300 -0.164 0.000 1.035 193 V CB -0.280 31.410 31.823 -0.221 0.000 0.658 193 V HN 0.275 nan 8.190 nan 0.000 0.452 194 M N -0.558 118.968 119.600 -0.124 0.000 2.229 194 M HA -0.119 4.163 4.480 -0.331 0.000 0.264 194 M C 2.245 178.504 176.300 -0.067 0.000 1.063 194 M CA 1.729 56.979 55.300 -0.083 0.000 1.114 194 M CB -1.663 30.902 32.600 -0.059 0.000 1.387 194 M HN 0.370 nan 8.290 nan 0.000 0.420 195 T N 1.206 115.716 114.554 -0.074 0.000 2.746 195 T HA -0.051 4.101 4.350 -0.331 0.000 0.267 195 T C 1.912 176.582 174.700 -0.051 0.000 1.039 195 T CA 1.636 63.702 62.100 -0.058 0.000 1.142 195 T CB -0.258 68.574 68.868 -0.060 0.000 0.866 195 T HN 0.484 nan 8.240 nan 0.000 0.444 196 A N 1.090 123.873 122.820 -0.062 0.000 1.933 196 A HA 0.015 4.137 4.320 -0.331 0.000 0.218 196 A C 2.220 179.784 177.584 -0.033 0.000 1.175 196 A CA 1.102 53.109 52.037 -0.051 0.000 0.628 196 A CB -0.819 18.139 19.000 -0.071 0.000 0.814 196 A HN 0.403 nan 8.150 nan 0.000 0.444 197 L N -0.370 120.831 121.223 -0.037 0.000 2.079 197 L HA -0.136 4.006 4.340 -0.331 0.000 0.210 197 L C 2.558 179.425 176.870 -0.004 0.000 1.081 197 L CA 2.105 56.938 54.840 -0.011 0.000 0.752 197 L CB -0.371 41.675 42.059 -0.021 0.000 0.896 197 L HN 0.344 nan 8.230 nan 0.000 0.433 198 A N -1.473 121.333 122.820 -0.023 0.000 2.169 198 A HA 0.296 4.418 4.320 -0.331 0.000 0.212 198 A C 2.137 179.711 177.584 -0.017 0.000 1.153 198 A CA 0.784 52.807 52.037 -0.025 0.000 0.756 198 A CB -0.640 18.339 19.000 -0.035 0.000 0.813 198 A HN 0.432 nan 8.150 nan 0.000 0.471 199 A N -0.771 122.041 122.820 -0.013 0.000 2.251 199 A HA 0.507 4.628 4.320 -0.331 0.000 0.209 199 A C 1.012 178.597 177.584 0.002 0.000 1.187 199 A CA 0.773 52.805 52.037 -0.009 0.000 0.823 199 A CB -0.384 18.608 19.000 -0.014 0.000 0.846 199 A HN 1.031 nan 8.150 nan 0.000 0.486 200 G N -0.903 107.904 108.800 0.012 0.000 2.732 200 G HA2 0.436 4.198 3.960 -0.331 0.000 0.296 200 G HA3 0.436 4.198 3.960 -0.331 0.000 0.296 200 G C -1.933 172.989 174.900 0.037 0.000 1.448 200 G CA -0.473 44.642 45.100 0.025 0.000 0.911 200 G HN -0.010 nan 8.290 nan 0.000 0.528 201 D N -0.110 120.311 120.400 0.035 0.000 2.372 201 D HA 0.455 4.896 4.640 -0.331 0.000 0.243 201 D C 1.432 177.790 176.300 0.096 0.000 1.121 201 D CA 1.538 55.558 54.000 0.034 0.000 0.898 201 D CB 1.038 41.843 40.800 0.009 0.000 1.202 201 D HN 1.507 nan 8.370 nan 0.000 0.428 202 G N 2.435 111.301 108.800 0.109 0.000 2.147 202 G HA2 -0.280 3.482 3.960 -0.331 0.000 0.244 202 G HA3 -0.280 3.482 3.960 -0.331 0.000 0.244 202 G C 0.316 175.530 174.900 0.524 0.000 1.005 202 G CA 0.172 45.486 45.100 0.357 0.000 0.713 202 G HN 0.574 nan 8.290 nan 0.000 0.515 203 R N -0.737 119.960 120.500 0.329 0.000 2.500 203 R HA 0.808 4.950 4.340 -0.331 0.000 0.277 203 R C 0.011 176.512 176.300 0.336 0.000 1.026 203 R CA -0.423 55.831 56.100 0.256 0.000 1.058 203 R CB 1.504 31.885 30.300 0.136 0.000 1.078 203 R HN 0.362 nan 8.270 nan 0.000 0.509 204 I N -0.020 120.676 120.570 0.209 0.000 2.802 204 I HA 0.407 4.379 4.170 -0.331 0.000 0.298 204 I C -0.933 175.267 176.117 0.139 0.000 1.176 204 I CA -0.198 61.233 61.300 0.219 0.000 1.025 204 I CB 2.626 40.688 38.000 0.104 0.000 1.243 204 I HN 0.625 nan 8.210 nan 0.000 0.424 205 T N 3.576 118.251 114.554 0.201 0.000 2.671 205 T HA 0.539 4.691 4.350 -0.331 0.000 0.300 205 T C -1.934 172.807 174.700 0.067 0.000 1.238 205 T CA -0.370 61.806 62.100 0.127 0.000 1.020 205 T CB 1.127 69.917 68.868 -0.129 0.000 1.503 205 T HN 0.460 nan 8.240 nan 0.000 0.497 206 Y N 0.830 120.962 120.300 -0.280 0.000 2.468 206 Y HA 0.920 5.271 4.550 -0.331 0.000 0.342 206 Y C -0.525 175.189 175.900 -0.311 0.000 1.021 206 Y CA -1.379 56.361 58.100 -0.600 0.000 1.079 206 Y CB 1.508 39.023 38.460 -1.575 0.000 1.226 206 Y HN 0.667 nan 8.280 nan 0.000 0.460 207 M N 2.348 121.864 119.600 -0.139 0.000 2.490 207 M HA 0.348 4.630 4.480 -0.331 0.000 0.286 207 M C -0.956 175.357 176.300 0.023 0.000 1.185 207 M CA -0.576 54.675 55.300 -0.081 0.000 0.912 207 M CB 2.281 34.830 32.600 -0.085 0.000 1.744 207 M HN 0.820 nan 8.290 nan 0.000 0.494 208 S N 4.613 120.376 115.700 0.105 0.000 2.593 208 S HA 0.186 4.458 4.470 -0.331 0.000 0.300 208 S C -1.647 172.989 174.600 0.060 0.000 1.267 208 S CA -0.306 58.001 58.200 0.179 0.000 1.065 208 S CB 0.407 63.824 63.200 0.361 0.000 0.807 208 S HN 0.618 nan 8.310 nan 0.000 0.499 209 P HA -0.061 nan 4.420 nan 0.000 0.225 209 P C 0.728 177.843 177.300 -0.308 0.000 1.148 209 P CA 0.784 63.774 63.100 -0.183 0.000 0.779 209 P CB 0.076 31.635 31.700 -0.235 0.000 0.780 210 D N -1.402 118.746 120.400 -0.420 0.000 2.312 210 D HA -0.055 4.387 4.640 -0.331 0.000 0.211 210 D C 1.028 176.938 176.300 -0.650 0.000 0.964 210 D CA 0.759 54.377 54.000 -0.635 0.000 0.877 210 D CB -0.281 40.036 40.800 -0.805 0.000 0.924 210 D HN 0.106 nan 8.370 nan 0.000 0.515 211 F N -0.680 119.193 119.950 -0.128 0.000 2.724 211 F HA 0.406 4.734 4.527 -0.331 0.000 0.306 211 F C 2.096 177.830 175.800 -0.111 0.000 1.100 211 F CA -0.030 57.910 58.000 -0.101 0.000 1.255 211 F CB -0.066 38.893 39.000 -0.068 0.000 1.072 211 F HN -0.100 nan 8.300 nan 0.000 0.589 212 A N 0.349 123.173 122.820 0.007 0.000 2.121 212 A HA 0.470 4.592 4.320 -0.331 0.000 0.218 212 A C 1.147 178.680 177.584 -0.084 0.000 1.154 212 A CA 1.177 53.188 52.037 -0.044 0.000 0.679 212 A CB -0.602 18.354 19.000 -0.072 0.000 0.795 212 A HN 0.163 nan 8.150 nan 0.000 0.458 213 A N -1.549 121.209 122.820 -0.105 0.000 2.549 213 A HA 0.634 4.756 4.320 -0.331 0.000 0.297 213 A C -2.298 175.216 177.584 -0.117 0.000 1.061 213 A CA -1.103 50.863 52.037 -0.117 0.000 0.690 213 A CB 0.553 19.471 19.000 -0.137 0.000 1.287 213 A HN -0.032 nan 8.150 nan 0.000 0.402 214 P HA 0.011 nan 4.420 nan 0.000 0.223 214 P C 0.611 177.841 177.300 -0.116 0.000 1.151 214 P CA 1.870 64.914 63.100 -0.093 0.000 0.787 214 P CB 0.099 31.756 31.700 -0.072 0.000 0.788 215 T N -4.926 109.554 114.554 -0.123 0.000 2.906 215 T HA 0.395 4.547 4.350 -0.331 0.000 0.295 215 T C 0.904 175.516 174.700 -0.146 0.000 1.075 215 T CA -0.861 61.163 62.100 -0.128 0.000 1.005 215 T CB 0.933 69.739 68.868 -0.102 0.000 1.136 215 T HN -0.231 nan 8.240 nan 0.000 0.498 216 L N 1.178 122.309 121.223 -0.153 0.000 2.042 216 L HA -0.033 4.109 4.340 -0.331 0.000 0.210 216 L C 3.194 179.982 176.870 -0.137 0.000 1.076 216 L CA 1.850 56.592 54.840 -0.163 0.000 0.749 216 L CB -0.953 41.011 42.059 -0.158 0.000 0.893 216 L HN 0.956 nan 8.230 nan 0.000 0.432 217 A N 0.350 123.103 122.820 -0.112 0.000 2.019 217 A HA -0.128 3.993 4.320 -0.331 0.000 0.219 217 A C 2.369 179.895 177.584 -0.097 0.000 1.164 217 A CA 1.554 53.534 52.037 -0.095 0.000 0.644 217 A CB -1.143 17.810 19.000 -0.078 0.000 0.805 217 A HN 0.473 nan 8.150 nan 0.000 0.449 218 G N -0.146 108.589 108.800 -0.108 0.000 2.479 218 G HA2 -0.156 3.606 3.960 -0.331 0.000 0.220 218 G HA3 -0.156 3.606 3.960 -0.331 0.000 0.220 218 G C 1.404 176.232 174.900 -0.120 0.000 1.115 218 G CA 0.945 45.979 45.100 -0.111 0.000 0.757 218 G HN 0.484 nan 8.290 nan 0.000 0.560 219 L N 0.322 121.465 121.223 -0.133 0.000 2.275 219 L HA -0.002 4.139 4.340 -0.331 0.000 0.215 219 L C 1.661 178.463 176.870 -0.114 0.000 1.119 219 L CA 0.782 55.536 54.840 -0.143 0.000 0.790 219 L CB -0.118 41.831 42.059 -0.183 0.000 0.919 219 L HN 0.099 nan 8.230 nan 0.000 0.443 220 D N -0.953 119.391 120.400 -0.094 0.000 2.339 220 D HA -0.037 4.404 4.640 -0.331 0.000 0.217 220 D C 0.387 176.663 176.300 -0.041 0.000 1.050 220 D CA 0.414 54.376 54.000 -0.063 0.000 0.856 220 D CB 0.088 40.853 40.800 -0.058 0.000 0.922 220 D HN 0.143 nan 8.370 nan 0.000 0.518 221 D N 0.760 121.126 120.400 -0.056 0.000 2.422 221 D HA 0.202 4.644 4.640 -0.331 0.000 0.227 221 D C 0.797 177.083 176.300 -0.024 0.000 1.190 221 D CA -0.349 53.622 54.000 -0.048 0.000 0.905 221 D CB 0.889 41.641 40.800 -0.079 0.000 1.034 221 D HN -0.082 nan 8.370 nan 0.000 0.507 222 A N 2.912 125.752 122.820 0.035 0.000 2.235 222 A HA -0.042 4.080 4.320 -0.331 0.000 0.208 222 A C 1.797 179.511 177.584 0.218 0.000 1.172 222 A CA 0.977 53.091 52.037 0.128 0.000 0.786 222 A CB -0.455 18.618 19.000 0.122 0.000 0.804 222 A HN 0.576 nan 8.150 nan 0.000 0.479 223 T N -4.149 110.460 114.554 0.091 0.000 3.100 223 T HA 0.194 4.346 4.350 -0.331 0.000 0.253 223 T C 1.261 175.842 174.700 -0.199 0.000 1.118 223 T CA 1.014 63.171 62.100 0.094 0.000 1.058 223 T CB 0.003 68.876 68.868 0.008 0.000 0.953 223 T HN 0.475 nan 8.240 nan 0.000 0.515 224 K N -0.360 119.772 120.400 -0.445 0.000 2.585 224 K HA 0.337 4.459 4.320 -0.331 0.000 0.210 224 K C -0.708 175.372 176.600 -0.867 0.000 1.504 224 K CA 0.009 55.774 56.287 -0.870 0.000 1.029 224 K CB 1.845 34.091 32.500 -0.423 0.000 1.332 224 K HN 0.134 nan 8.250 nan 0.000 0.569 225 V N 2.059 121.786 119.914 -0.311 0.000 2.443 225 V HA 0.440 4.362 4.120 -0.331 0.000 0.293 225 V C -0.578 175.667 176.094 0.253 0.000 1.021 225 V CA -1.197 61.086 62.300 -0.028 0.000 0.848 225 V CB 1.321 33.100 31.823 -0.072 0.000 0.998 225 V HN 0.235 nan 8.190 nan 0.000 0.424 226 A N 5.608 128.707 122.820 0.466 0.000 2.477 226 A HA 0.509 4.630 4.320 -0.331 0.000 0.246 226 A C 0.535 178.270 177.584 0.252 0.000 1.078 226 A CA -0.104 52.177 52.037 0.405 0.000 0.770 226 A CB 0.133 19.325 19.000 0.320 0.000 1.011 226 A HN 0.859 nan 8.150 nan 0.000 0.494 227 R N 0.535 121.156 120.500 0.203 0.000 2.641 227 R HA 0.436 4.578 4.340 -0.331 0.000 0.269 227 R C -0.829 175.578 176.300 0.177 0.000 1.074 227 R CA -0.111 56.100 56.100 0.185 0.000 1.133 227 R CB 0.674 31.052 30.300 0.128 0.000 1.029 227 R HN 0.452 nan 8.270 nan 0.000 0.488 228 V N 0.589 120.608 119.914 0.175 0.000 2.709 228 V HA 0.610 4.532 4.120 -0.331 0.000 0.308 228 V C 0.689 176.755 176.094 -0.047 0.000 1.062 228 V CA -0.045 62.262 62.300 0.012 0.000 0.901 228 V CB 1.798 33.515 31.823 -0.176 0.000 1.003 228 V HN 1.047 nan 8.190 nan 0.000 0.425 229 G N 3.184 111.969 108.800 -0.025 0.000 2.164 229 G HA2 -0.164 3.598 3.960 -0.331 0.000 0.154 229 G HA3 -0.164 3.598 3.960 -0.331 0.000 0.154 229 G C 0.137 175.046 174.900 0.015 0.000 1.014 229 G CA -0.019 45.073 45.100 -0.013 0.000 0.683 229 G HN 0.754 nan 8.290 nan 0.000 0.500 230 K N 0.605 121.020 120.400 0.024 0.000 2.489 230 K HA 0.219 4.341 4.320 -0.331 0.000 0.278 230 K C -0.465 176.148 176.600 0.022 0.000 1.000 230 K CA 0.110 56.413 56.287 0.027 0.000 1.012 230 K CB 0.195 32.712 32.500 0.029 0.000 0.903 230 K HN 0.147 nan 8.250 nan 0.000 0.485 231 N N 4.370 123.083 118.700 0.021 0.000 2.609 231 N HA 0.077 4.618 4.740 -0.331 0.000 0.268 231 N C 0.385 175.906 175.510 0.017 0.000 1.106 231 N CA -0.371 52.690 53.050 0.018 0.000 0.823 231 N CB 1.410 39.907 38.487 0.018 0.000 1.263 231 N HN 0.338 nan 8.380 nan 0.000 0.533 232 V N 2.633 122.556 119.914 0.016 0.000 2.343 232 V HA -0.211 3.711 4.120 -0.331 0.000 0.247 232 V C 2.462 178.564 176.094 0.014 0.000 1.051 232 V CA 2.369 64.678 62.300 0.015 0.000 1.036 232 V CB -0.845 30.986 31.823 0.014 0.000 0.654 232 V HN 0.718 nan 8.190 nan 0.000 0.451 233 A N 0.765 123.593 122.820 0.013 0.000 1.908 233 A HA -0.234 3.887 4.320 -0.331 0.000 0.218 233 A C 2.304 179.895 177.584 0.012 0.000 1.181 233 A CA 2.539 54.583 52.037 0.012 0.000 0.627 233 A CB -0.839 18.168 19.000 0.011 0.000 0.818 233 A HN 0.655 nan 8.150 nan 0.000 0.445 234 T N -4.372 110.190 114.554 0.014 0.000 3.122 234 T HA 0.197 4.348 4.350 -0.331 0.000 0.250 234 T C 0.555 175.264 174.700 0.015 0.000 1.067 234 T CA 0.497 62.606 62.100 0.014 0.000 0.966 234 T CB -0.392 68.486 68.868 0.016 0.000 1.002 234 T HN 0.484 nan 8.240 nan 0.000 0.542 235 N N 1.752 120.461 118.700 0.015 0.000 2.740 235 N HA -0.161 4.380 4.740 -0.331 0.000 0.248 235 N C -0.452 175.069 175.510 0.018 0.000 1.062 235 N CA 1.164 54.224 53.050 0.016 0.000 0.704 235 N CB -1.659 36.837 38.487 0.015 0.000 0.968 235 N HN 0.863 nan 8.380 nan 0.000 0.547 236 T N -2.132 112.434 114.554 0.020 0.000 2.771 236 T HA 0.428 4.579 4.350 -0.331 0.000 0.281 236 T C 0.072 174.787 174.700 0.025 0.000 0.982 236 T CA -0.857 61.256 62.100 0.022 0.000 0.978 236 T CB 1.757 70.638 68.868 0.022 0.000 0.930 236 T HN 0.177 nan 8.240 nan 0.000 0.447 237 Q N 1.674 121.491 119.800 0.028 0.000 2.327 237 Q HA 0.455 4.597 4.340 -0.331 0.000 0.254 237 Q C 0.914 176.937 176.000 0.039 0.000 0.952 237 Q CA -0.553 55.270 55.803 0.034 0.000 0.884 237 Q CB 1.096 29.854 28.738 0.034 0.000 1.224 237 Q HN 0.967 nan 8.270 nan 0.000 0.422 238 G N 0.782 109.610 108.800 0.046 0.000 2.651 238 G HA2 0.371 4.133 3.960 -0.331 0.000 0.260 238 G HA3 0.371 4.133 3.960 -0.331 0.000 0.260 238 G C -0.525 174.423 174.900 0.080 0.000 1.216 238 G CA -0.398 44.735 45.100 0.056 0.000 0.913 238 G HN 0.411 nan 8.290 nan 0.000 0.535 239 V N -0.338 119.649 119.914 0.121 0.000 2.960 239 V HA 0.559 4.480 4.120 -0.331 0.000 0.315 239 V C 0.605 176.834 176.094 0.224 0.000 1.087 239 V CA -0.557 61.833 62.300 0.150 0.000 0.982 239 V CB 1.825 33.741 31.823 0.155 0.000 1.039 239 V HN 1.087 nan 8.190 nan 0.000 0.437 240 S N 3.096 118.849 115.700 0.087 0.000 2.603 240 S HA 0.355 4.627 4.470 -0.331 0.000 0.268 240 S C -1.845 172.534 174.600 -0.369 0.000 1.317 240 S CA -0.985 57.184 58.200 -0.051 0.000 1.012 240 S CB 1.183 64.335 63.200 -0.081 0.000 0.926 240 S HN 0.669 nan 8.310 nan 0.000 0.539 241 P HA 0.217 nan 4.420 nan 0.000 0.255 241 P C 0.237 177.207 177.300 -0.549 0.000 1.357 241 P CA -0.038 62.341 63.100 -1.202 0.000 0.839 241 P CB -0.713 30.383 31.700 -1.006 0.000 1.356 242 A N 0.740 123.355 122.820 -0.342 0.000 2.561 242 A HA 0.296 4.418 4.320 -0.331 0.000 0.234 242 A C 1.881 179.349 177.584 -0.194 0.000 1.055 242 A CA 0.470 52.371 52.037 -0.227 0.000 0.756 242 A CB -0.017 18.890 19.000 -0.156 0.000 0.986 242 A HN 0.234 nan 8.150 nan 0.000 0.505 243 A N 2.407 125.127 122.820 -0.167 0.000 1.948 243 A HA 0.061 4.183 4.320 -0.331 0.000 0.220 243 A C 2.337 179.874 177.584 -0.078 0.000 1.177 243 A CA 2.415 54.382 52.037 -0.117 0.000 0.636 243 A CB -0.973 17.961 19.000 -0.109 0.000 0.815 243 A HN 1.855 nan 8.150 nan 0.000 0.449 244 A N -0.080 122.697 122.820 -0.073 0.000 2.070 244 A HA -0.151 3.970 4.320 -0.331 0.000 0.220 244 A C 1.664 179.233 177.584 -0.025 0.000 1.159 244 A CA 1.594 53.605 52.037 -0.043 0.000 0.656 244 A CB -0.477 18.498 19.000 -0.041 0.000 0.800 244 A HN 0.554 nan 8.150 nan 0.000 0.453 245 N N -0.434 118.245 118.700 -0.034 0.000 2.412 245 N HA -0.007 4.535 4.740 -0.331 0.000 0.184 245 N C 1.199 176.732 175.510 0.039 0.000 1.101 245 N CA 1.377 54.432 53.050 0.009 0.000 0.881 245 N CB 0.600 39.096 38.487 0.015 0.000 0.969 245 N HN 0.558 nan 8.380 nan 0.000 0.459 246 V N -4.442 115.474 119.914 0.003 0.000 3.432 246 V HA 0.317 4.239 4.120 -0.331 0.000 0.298 246 V C 1.707 177.796 176.094 -0.009 0.000 1.464 246 V CA -0.018 62.283 62.300 0.001 0.000 1.046 246 V CB 0.282 32.088 31.823 -0.027 0.000 0.887 246 V HN -0.111 nan 8.190 nan 0.000 0.441 247 S N 1.966 117.664 115.700 -0.004 0.000 2.368 247 S HA -0.075 4.197 4.470 -0.331 0.000 0.225 247 S C 2.265 176.887 174.600 0.037 0.000 1.030 247 S CA 2.024 60.228 58.200 0.007 0.000 0.999 247 S CB -0.373 62.828 63.200 0.003 0.000 0.844 247 S HN 0.934 nan 8.310 nan 0.000 0.459 248 A N 1.491 124.337 122.820 0.044 0.000 1.902 248 A HA 0.106 4.227 4.320 -0.331 0.000 0.217 248 A C 2.350 179.991 177.584 0.094 0.000 1.181 248 A CA 1.728 53.804 52.037 0.065 0.000 0.623 248 A CB -1.065 17.970 19.000 0.058 0.000 0.818 248 A HN 0.518 nan 8.150 nan 0.000 0.443 249 A N -0.124 122.752 122.820 0.094 0.000 1.898 249 A HA -0.028 4.094 4.320 -0.331 0.000 0.216 249 A C 2.012 179.725 177.584 0.215 0.000 1.181 249 A CA 1.515 53.642 52.037 0.150 0.000 0.620 249 A CB -0.461 18.604 19.000 0.109 0.000 0.819 249 A HN 0.399 nan 8.150 nan 0.000 0.442 250 I N 0.136 120.786 120.570 0.133 0.000 2.226 250 I HA -0.197 3.774 4.170 -0.331 0.000 0.245 250 I C 2.647 178.892 176.117 0.213 0.000 1.100 250 I CA 1.641 63.026 61.300 0.142 0.000 1.374 250 I CB -1.883 36.093 38.000 -0.039 0.000 1.057 250 I HN 0.366 nan 8.210 nan 0.000 0.413 251 G N 0.306 109.202 108.800 0.159 0.000 2.470 251 G HA2 -0.111 3.651 3.960 -0.331 0.000 0.220 251 G HA3 -0.111 3.651 3.960 -0.331 0.000 0.220 251 G C 1.638 176.662 174.900 0.207 0.000 1.121 251 G CA 0.757 45.961 45.100 0.173 0.000 0.766 251 G HN 0.501 nan 8.290 nan 0.000 0.553 252 A N -0.201 122.740 122.820 0.201 0.000 2.218 252 A HA 0.486 4.607 4.320 -0.331 0.000 0.209 252 A C 0.869 178.578 177.584 0.209 0.000 1.168 252 A CA -0.055 52.090 52.037 0.181 0.000 0.804 252 A CB 0.174 19.265 19.000 0.152 0.000 0.834 252 A HN 0.126 nan 8.150 nan 0.000 0.482 253 V N 2.633 122.722 119.914 0.291 0.000 2.479 253 V HA 0.154 4.076 4.120 -0.331 0.000 0.281 253 V C -2.207 174.125 176.094 0.397 0.000 1.031 253 V CA -1.267 61.212 62.300 0.300 0.000 1.038 253 V CB 0.617 32.666 31.823 0.377 0.000 0.981 253 V HN 0.259 nan 8.190 nan 0.000 0.478 254 P HA 0.177 nan 4.420 nan 0.000 0.272 254 P C -0.245 177.028 177.300 -0.046 0.000 1.223 254 P CA -0.173 62.966 63.100 0.064 0.000 0.784 254 P CB 0.494 32.175 31.700 -0.031 0.000 0.923 255 V N -0.444 119.177 119.914 -0.488 0.000 3.051 255 V HA 0.316 4.238 4.120 -0.331 0.000 0.306 255 V C -2.332 173.366 176.094 -0.660 0.000 1.083 255 V CA -1.935 59.724 62.300 -1.069 0.000 1.104 255 V CB -0.894 30.271 31.823 -1.096 0.000 1.027 255 V HN 0.400 nan 8.190 nan 0.000 0.483 256 P HA 0.279 nan 4.420 nan 0.000 0.268 256 P C -0.186 176.809 177.300 -0.509 0.000 1.205 256 P CA 0.285 63.008 63.100 -0.628 0.000 0.771 256 P CB 0.259 31.346 31.700 -1.020 0.000 0.858 257 A N 3.246 125.864 122.820 -0.337 0.000 2.540 257 A HA 0.301 4.423 4.320 -0.331 0.000 0.239 257 A C 1.749 179.180 177.584 -0.255 0.000 1.061 257 A CA 0.465 52.353 52.037 -0.248 0.000 0.758 257 A CB -0.486 18.413 19.000 -0.167 0.000 0.991 257 A HN 0.631 nan 8.150 nan 0.000 0.502 258 A N 3.041 125.735 122.820 -0.211 0.000 1.903 258 A HA -0.002 4.119 4.320 -0.331 0.000 0.219 258 A C 2.351 179.860 177.584 -0.124 0.000 1.191 258 A CA 2.576 54.510 52.037 -0.172 0.000 0.638 258 A CB -1.023 17.899 19.000 -0.129 0.000 0.823 258 A HN 1.872 nan 8.150 nan 0.000 0.451 259 A N -0.945 121.814 122.820 -0.100 0.000 2.125 259 A HA -0.084 4.037 4.320 -0.331 0.000 0.219 259 A C 1.360 178.912 177.584 -0.052 0.000 1.156 259 A CA 1.661 53.660 52.037 -0.063 0.000 0.671 259 A CB -0.314 18.654 19.000 -0.053 0.000 0.794 259 A HN 0.471 nan 8.150 nan 0.000 0.459 260 D N -1.131 119.217 120.400 -0.086 0.000 2.369 260 D HA 0.080 4.522 4.640 -0.331 0.000 0.211 260 D C 1.702 177.979 176.300 -0.039 0.000 1.077 260 D CA 0.092 54.053 54.000 -0.065 0.000 0.842 260 D CB -0.100 40.638 40.800 -0.102 0.000 0.947 260 D HN 0.402 nan 8.370 nan 0.000 0.509 261 R N 0.280 120.752 120.500 -0.046 0.000 2.237 261 R HA -0.015 4.126 4.340 -0.331 0.000 0.219 261 R C 1.973 178.515 176.300 0.403 0.000 1.080 261 R CA 0.580 56.747 56.100 0.111 0.000 0.995 261 R CB -0.032 30.309 30.300 0.067 0.000 0.875 261 R HN -0.066 nan 8.270 nan 0.000 0.462 262 S N 0.828 116.658 115.700 0.216 0.000 2.522 262 S HA -0.053 4.218 4.470 -0.331 0.000 0.227 262 S C 0.562 175.302 174.600 0.235 0.000 0.986 262 S CA 0.051 58.379 58.200 0.214 0.000 0.929 262 S CB -0.147 63.128 63.200 0.125 0.000 0.769 262 S HN 0.154 nan 8.310 nan 0.000 0.529 263 N N 1.624 120.465 118.700 0.235 0.000 2.439 263 N HA 0.331 4.873 4.740 -0.331 0.000 0.249 263 N C -2.184 173.524 175.510 0.330 0.000 1.003 263 N CA -2.265 50.914 53.050 0.216 0.000 0.942 263 N CB 1.567 40.134 38.487 0.134 0.000 1.115 263 N HN 0.004 nan 8.380 nan 0.000 0.505 264 P HA -0.104 nan 4.420 nan 0.000 0.219 264 P C 0.598 178.085 177.300 0.312 0.000 1.146 264 P CA 0.995 64.289 63.100 0.322 0.000 0.808 264 P CB 0.336 32.135 31.700 0.165 0.000 0.779 265 D N -0.409 120.121 120.400 0.217 0.000 2.178 265 D HA -0.135 4.307 4.640 -0.331 0.000 0.201 265 D C 1.850 178.248 176.300 0.163 0.000 0.980 265 D CA 1.101 55.201 54.000 0.168 0.000 0.842 265 D CB -0.456 40.415 40.800 0.118 0.000 0.948 265 D HN -0.002 nan 8.370 nan 0.000 0.472 266 A N -0.814 122.100 122.820 0.156 0.000 2.121 266 A HA -0.053 4.068 4.320 -0.331 0.000 0.218 266 A C 1.545 179.112 177.584 -0.029 0.000 1.154 266 A CA 0.546 52.595 52.037 0.019 0.000 0.679 266 A CB -0.912 18.041 19.000 -0.077 0.000 0.795 266 A HN 0.447 nan 8.150 nan 0.000 0.458 267 W N -0.762 120.604 121.300 0.110 0.000 2.658 267 W HA 0.193 4.669 4.660 -0.306 0.000 0.263 267 W C 0.255 176.870 176.519 0.160 0.000 1.274 267 W CA 0.343 57.790 57.345 0.169 0.000 1.343 267 W CB 0.201 29.790 29.460 0.214 0.000 1.106 267 W HN -0.071 nan 8.180 nan 0.000 0.615 268 V N 3.103 123.180 119.914 0.271 0.000 2.318 268 V HA 0.234 4.155 4.120 -0.331 0.000 0.271 268 V C -2.062 174.062 176.094 0.050 0.000 1.030 268 V CA -2.054 60.323 62.300 0.129 0.000 0.844 268 V CB 0.552 32.467 31.823 0.154 0.000 1.015 268 V HN -0.322 nan 8.190 nan 0.000 0.460 269 P HA 0.282 nan 4.420 nan 0.000 0.275 269 P C -0.656 176.684 177.300 0.067 0.000 1.227 269 P CA -0.028 63.035 63.100 -0.061 0.000 0.781 269 P CB 1.044 32.640 31.700 -0.174 0.000 0.906 270 V N 0.282 120.198 119.914 0.003 0.000 2.680 270 V HA 0.596 4.518 4.120 -0.331 0.000 0.309 270 V C -0.535 175.484 176.094 -0.125 0.000 1.052 270 V CA -0.945 61.401 62.300 0.076 0.000 0.908 270 V CB 1.236 33.128 31.823 0.115 0.000 1.001 270 V HN 0.191 nan 8.190 nan 0.000 0.431 271 F N 2.216 122.149 119.950 -0.029 0.000 2.370 271 F HA 0.940 5.274 4.527 -0.322 0.000 0.319 271 F C 1.215 176.841 175.800 -0.290 0.000 1.129 271 F CA 1.160 58.952 58.000 -0.347 0.000 1.109 271 F CB 1.788 40.330 39.000 -0.763 0.000 1.262 271 F HN 1.120 nan 8.300 nan 0.000 0.534 272 G N 0.379 109.042 108.800 -0.228 0.000 2.364 272 G HA2 0.374 4.136 3.960 -0.331 0.000 0.286 272 G HA3 0.374 4.136 3.960 -0.331 0.000 0.286 272 G C -3.259 171.702 174.900 0.101 0.000 1.241 272 G CA -0.897 44.249 45.100 0.078 0.000 0.887 272 G HN 0.279 nan 8.290 nan 0.000 0.484 273 P HA 0.222 nan 4.420 nan 0.000 0.268 273 P C -0.599 176.736 177.300 0.059 0.000 1.208 273 P CA -0.143 63.006 63.100 0.083 0.000 0.777 273 P CB 0.371 32.101 31.700 0.050 0.000 0.875 274 D N 1.275 121.712 120.400 0.062 0.000 2.419 274 D HA -0.023 4.418 4.640 -0.331 0.000 0.236 274 D C 0.442 176.759 176.300 0.029 0.000 1.165 274 D CA 0.528 54.557 54.000 0.049 0.000 0.882 274 D CB -0.532 40.297 40.800 0.049 0.000 1.201 274 D HN 0.401 nan 8.370 nan 0.000 0.443 275 N N -0.767 117.947 118.700 0.023 0.000 2.727 275 N HA -0.174 4.368 4.740 -0.331 0.000 0.249 275 N C -1.036 174.478 175.510 0.007 0.000 1.048 275 N CA 0.707 53.765 53.050 0.014 0.000 0.714 275 N CB -0.901 37.595 38.487 0.014 0.000 0.959 275 N HN 0.216 nan 8.380 nan 0.000 0.544 276 T N -0.146 114.410 114.554 0.003 0.000 2.906 276 T HA 0.625 4.777 4.350 -0.331 0.000 0.302 276 T C 0.306 174.998 174.700 -0.012 0.000 1.002 276 T CA -0.326 61.773 62.100 -0.001 0.000 0.988 276 T CB 1.408 70.279 68.868 0.005 0.000 0.972 276 T HN 0.387 nan 8.240 nan 0.000 0.447 277 A N 1.853 124.665 122.820 -0.013 0.000 2.498 277 A HA 0.566 4.688 4.320 -0.331 0.000 0.239 277 A C 1.584 179.153 177.584 -0.024 0.000 1.068 277 A CA 0.664 52.688 52.037 -0.021 0.000 0.766 277 A CB -0.607 18.382 19.000 -0.018 0.000 1.003 277 A HN 1.723 nan 8.150 nan 0.000 0.497 278 G N 0.010 108.788 108.800 -0.036 0.000 2.217 278 G HA2 -0.036 3.726 3.960 -0.331 0.000 0.246 278 G HA3 -0.036 3.726 3.960 -0.331 0.000 0.246 278 G C 0.400 175.272 174.900 -0.047 0.000 0.990 278 G CA 0.629 45.707 45.100 -0.036 0.000 0.627 278 G HN 2.392 nan 8.290 nan 0.000 0.522 279 V N -2.349 117.529 119.914 -0.060 0.000 2.823 279 V HA 0.865 4.787 4.120 -0.331 0.000 0.312 279 V C -0.397 175.606 176.094 -0.152 0.000 1.072 279 V CA -1.339 60.902 62.300 -0.098 0.000 0.937 279 V CB 2.010 33.800 31.823 -0.055 0.000 1.013 279 V HN 0.244 nan 8.190 nan 0.000 0.430 280 Q N 3.839 123.456 119.800 -0.304 0.000 2.267 280 Q HA 0.459 4.601 4.340 -0.331 0.000 0.255 280 Q C -2.572 173.305 176.000 -0.205 0.000 0.923 280 Q CA -2.110 53.471 55.803 -0.370 0.000 0.925 280 Q CB 1.313 29.523 28.738 -0.881 0.000 1.195 280 Q HN 0.638 nan 8.270 nan 0.000 0.417 281 P HA 0.054 nan 4.420 nan 0.000 0.275 281 P C -0.696 176.721 177.300 0.196 0.000 1.228 281 P CA -0.208 62.928 63.100 0.059 0.000 0.786 281 P CB 0.419 32.169 31.700 0.083 0.000 0.927 282 Y N 2.598 123.090 120.300 0.318 0.000 2.597 282 Y HA 0.074 4.431 4.550 -0.321 0.000 0.336 282 Y C -1.028 174.980 175.900 0.180 0.000 1.216 282 Y CA -1.237 57.023 58.100 0.267 0.000 1.463 282 Y CB -0.548 38.058 38.460 0.244 0.000 1.303 282 Y HN 0.325 nan 8.280 nan 0.000 0.576 283 P HA 0.020 nan 4.420 nan 0.000 0.275 283 P C 0.154 177.538 177.300 0.140 0.000 1.227 283 P CA -0.269 62.937 63.100 0.176 0.000 0.781 283 P CB 1.029 32.803 31.700 0.122 0.000 0.906 284 T N -2.046 112.574 114.554 0.110 0.000 3.186 284 T HA 0.245 4.396 4.350 -0.331 0.000 0.257 284 T C 0.471 175.208 174.700 0.062 0.000 1.029 284 T CA -0.281 61.868 62.100 0.081 0.000 0.916 284 T CB -0.486 68.425 68.868 0.072 0.000 1.041 284 T HN 0.502 nan 8.240 nan 0.000 0.562 285 S N -0.604 115.135 115.700 0.065 0.000 2.556 285 S HA 0.711 4.983 4.470 -0.331 0.000 0.271 285 S C 0.362 174.995 174.600 0.056 0.000 1.135 285 S CA 0.237 58.465 58.200 0.046 0.000 0.858 285 S CB 1.279 64.510 63.200 0.051 0.000 1.114 285 S HN 1.447 nan 8.310 nan 0.000 0.468 286 G N 1.865 110.698 108.800 0.055 0.000 2.593 286 G HA2 -0.209 3.553 3.960 -0.331 0.000 0.237 286 G HA3 -0.209 3.553 3.960 -0.331 0.000 0.237 286 G C -0.764 174.189 174.900 0.088 0.000 1.312 286 G CA 0.058 45.201 45.100 0.072 0.000 0.896 286 G HN 1.683 nan 8.290 nan 0.000 0.574 287 Y N 3.545 123.824 120.300 -0.035 0.000 2.335 287 Y HA 0.504 4.854 4.550 -0.334 0.000 0.331 287 Y C -0.615 175.230 175.900 -0.092 0.000 1.094 287 Y CA -1.104 56.956 58.100 -0.067 0.000 1.253 287 Y CB 1.767 40.175 38.460 -0.087 0.000 1.203 287 Y HN 0.298 nan 8.280 nan 0.000 0.508 288 P HA 0.028 nan 4.420 nan 0.000 0.230 288 P C -0.332 176.641 177.300 -0.544 0.000 1.168 288 P CA 0.997 63.870 63.100 -0.379 0.000 0.793 288 P CB 0.605 32.146 31.700 -0.265 0.000 0.851 289 I N 2.515 122.557 120.570 -0.881 0.000 2.297 289 I HA 0.356 4.328 4.170 -0.331 0.000 0.291 289 I C 0.470 176.493 176.117 -0.157 0.000 1.033 289 I CA -0.757 60.114 61.300 -0.715 0.000 1.253 289 I CB 0.674 38.191 38.000 -0.806 0.000 1.396 289 I HN -0.110 nan 8.210 nan 0.000 0.476 290 L N 3.886 125.029 121.223 -0.134 0.000 2.765 290 L HA 1.093 5.235 4.340 -0.331 0.000 0.263 290 L C -0.565 176.198 176.870 -0.178 0.000 1.068 290 L CA -0.557 54.173 54.840 -0.184 0.000 0.903 290 L CB 2.144 44.002 42.059 -0.336 0.000 1.512 290 L HN 0.635 nan 8.230 nan 0.000 0.404 291 G N -0.279 108.428 108.800 -0.155 0.000 2.348 291 G HA2 0.496 4.257 3.960 -0.331 0.000 0.296 291 G HA3 0.496 4.257 3.960 -0.331 0.000 0.296 291 G C -2.307 172.478 174.900 -0.193 0.000 1.258 291 G CA -0.686 44.451 45.100 0.062 0.000 0.868 291 G HN 0.535 nan 8.290 nan 0.000 0.488 292 F N 0.037 120.091 119.950 0.174 0.000 2.522 292 F HA 0.728 5.060 4.527 -0.325 0.000 0.324 292 F C 0.680 176.520 175.800 0.067 0.000 1.077 292 F CA -0.567 57.481 58.000 0.080 0.000 0.944 292 F CB 2.707 41.738 39.000 0.052 0.000 1.175 292 F HN 0.444 nan 8.300 nan 0.000 0.468 293 T N 2.559 117.224 114.554 0.185 0.000 2.895 293 T HA 0.526 4.677 4.350 -0.331 0.000 0.283 293 T C -0.690 174.133 174.700 0.205 0.000 1.014 293 T CA -0.641 61.544 62.100 0.142 0.000 1.037 293 T CB 0.425 69.288 68.868 -0.009 0.000 1.006 293 T HN 0.577 nan 8.240 nan 0.000 0.468 294 N N 2.163 120.998 118.700 0.225 0.000 2.469 294 N HA 0.623 5.165 4.740 -0.331 0.000 0.286 294 N C -1.327 174.345 175.510 0.270 0.000 1.275 294 N CA -0.636 52.557 53.050 0.237 0.000 0.790 294 N CB 1.623 40.228 38.487 0.196 0.000 1.446 294 N HN 0.547 nan 8.380 nan 0.000 0.501 295 L N -1.627 119.762 121.223 0.276 0.000 2.342 295 L HA 0.753 4.894 4.340 -0.331 0.000 0.271 295 L C -0.678 176.338 176.870 0.244 0.000 1.008 295 L CA -0.591 54.456 54.840 0.345 0.000 0.818 295 L CB 0.992 43.346 42.059 0.492 0.000 1.296 295 L HN 0.435 nan 8.230 nan 0.000 0.427 296 I N 2.641 123.283 120.570 0.119 0.000 2.410 296 I HA 0.570 4.542 4.170 -0.331 0.000 0.286 296 I C -1.004 174.888 176.117 -0.376 0.000 1.009 296 I CA 0.018 61.188 61.300 -0.216 0.000 1.111 296 I CB 1.358 39.055 38.000 -0.506 0.000 1.262 296 I HN 0.485 nan 8.210 nan 0.000 0.443 297 F N 2.615 122.432 119.950 -0.222 0.000 2.654 297 F HA 0.507 4.835 4.527 -0.331 0.000 0.334 297 F C 0.492 176.377 175.800 0.142 0.000 1.078 297 F CA -0.699 57.373 58.000 0.119 0.000 0.986 297 F CB 2.022 41.209 39.000 0.312 0.000 1.362 297 F HN 0.228 nan 8.300 nan 0.000 0.498 298 S N 0.236 116.287 115.700 0.585 0.000 2.585 298 S HA 0.148 4.420 4.470 -0.331 0.000 0.277 298 S C 0.712 175.379 174.600 0.112 0.000 1.241 298 S CA -0.411 57.933 58.200 0.241 0.000 1.041 298 S CB 1.410 64.462 63.200 -0.247 0.000 0.987 298 S HN 0.773 nan 8.310 nan 0.000 0.512 299 Q N 1.718 121.564 119.800 0.076 0.000 2.224 299 Q HA -0.017 4.125 4.340 -0.331 0.000 0.203 299 Q C -0.387 175.637 176.000 0.041 0.000 0.970 299 Q CA 0.946 56.783 55.803 0.058 0.000 0.865 299 Q CB 0.031 28.823 28.738 0.091 0.000 0.922 299 Q HN 0.784 nan 8.270 nan 0.000 0.445 300 c N -0.026 118.530 118.600 -0.073 0.000 2.547 300 c HA 0.562 4.933 4.570 -0.331 0.000 0.313 300 c C -1.314 172.572 174.090 -0.340 0.000 1.191 300 c CA -1.089 55.203 56.329 -0.062 0.000 1.474 300 c CB 0.608 43.127 42.510 0.015 0.000 2.081 300 c HN 0.271 nan 8.230 nan 0.000 0.476 301 Y N 0.264 120.611 120.300 0.079 0.000 2.391 301 Y HA 0.518 4.869 4.550 -0.332 0.000 0.341 301 Y C 0.977 176.897 175.900 0.035 0.000 0.965 301 Y CA -0.399 57.731 58.100 0.050 0.000 1.067 301 Y CB 1.664 40.168 38.460 0.072 0.000 1.199 301 Y HN 0.809 nan 8.280 nan 0.000 0.450 302 A N 1.329 124.224 122.820 0.124 0.000 1.940 302 A HA -0.188 3.933 4.320 -0.331 0.000 0.219 302 A C 0.624 178.267 177.584 0.099 0.000 1.176 302 A CA 1.702 53.794 52.037 0.091 0.000 0.631 302 A CB -0.531 18.506 19.000 0.063 0.000 0.814 302 A HN 0.802 nan 8.150 nan 0.000 0.446 303 D N -1.594 118.876 120.400 0.117 0.000 2.308 303 D HA 0.534 4.976 4.640 -0.331 0.000 0.251 303 D C 1.067 177.412 176.300 0.075 0.000 1.127 303 D CA 0.527 54.574 54.000 0.078 0.000 0.876 303 D CB 1.245 42.076 40.800 0.052 0.000 1.176 303 D HN 0.148 nan 8.370 nan 0.000 0.446 304 A N 2.865 125.716 122.820 0.052 0.000 1.902 304 A HA -0.146 3.976 4.320 -0.331 0.000 0.217 304 A C 2.073 179.672 177.584 0.026 0.000 1.181 304 A CA 1.703 53.767 52.037 0.045 0.000 0.623 304 A CB -0.687 18.334 19.000 0.036 0.000 0.818 304 A HN 0.674 nan 8.150 nan 0.000 0.443 305 T N 0.070 114.629 114.554 0.007 0.000 2.737 305 T HA -0.165 3.986 4.350 -0.331 0.000 0.265 305 T C 2.066 176.737 174.700 -0.048 0.000 1.038 305 T CA 1.651 63.744 62.100 -0.012 0.000 1.144 305 T CB -0.289 68.569 68.868 -0.017 0.000 0.866 305 T HN 0.611 nan 8.240 nan 0.000 0.434 306 Q N 0.433 120.181 119.800 -0.087 0.000 2.096 306 Q HA -0.117 4.025 4.340 -0.331 0.000 0.204 306 Q C 2.617 178.486 176.000 -0.219 0.000 0.982 306 Q CA 1.627 57.298 55.803 -0.220 0.000 0.850 306 Q CB -0.480 28.098 28.738 -0.266 0.000 0.901 306 Q HN 0.461 nan 8.270 nan 0.000 0.422 307 T N 0.622 115.147 114.554 -0.048 0.000 2.684 307 T HA -0.182 3.969 4.350 -0.331 0.000 0.267 307 T C 2.157 176.873 174.700 0.026 0.000 1.036 307 T CA 1.964 64.094 62.100 0.049 0.000 1.148 307 T CB -0.625 68.323 68.868 0.133 0.000 0.863 307 T HN 0.607 nan 8.240 nan 0.000 0.436 308 T N 1.115 115.683 114.554 0.024 0.000 2.746 308 T HA -0.162 3.990 4.350 -0.331 0.000 0.267 308 T C 1.976 176.712 174.700 0.060 0.000 1.039 308 T CA 1.179 63.302 62.100 0.038 0.000 1.142 308 T CB -0.524 68.364 68.868 0.033 0.000 0.866 308 T HN 0.400 nan 8.240 nan 0.000 0.444 309 Q N 0.464 120.291 119.800 0.045 0.000 2.124 309 Q HA -0.020 4.122 4.340 -0.331 0.000 0.202 309 Q C 2.651 178.818 176.000 0.277 0.000 0.977 309 Q CA 1.409 57.289 55.803 0.130 0.000 0.850 309 Q CB -0.428 28.342 28.738 0.052 0.000 0.901 309 Q HN 0.442 nan 8.270 nan 0.000 0.429 310 V N 0.906 120.909 119.914 0.148 0.000 2.295 310 V HA -0.280 3.642 4.120 -0.331 0.000 0.246 310 V C 2.180 178.417 176.094 0.237 0.000 1.049 310 V CA 1.843 64.297 62.300 0.255 0.000 1.024 310 V CB -0.496 31.370 31.823 0.072 0.000 0.648 310 V HN 0.308 nan 8.190 nan 0.000 0.447 311 R N 0.005 120.567 120.500 0.104 0.000 2.091 311 R HA -0.186 3.956 4.340 -0.331 0.000 0.238 311 R C 2.064 178.445 176.300 0.135 0.000 1.136 311 R CA 1.847 57.990 56.100 0.072 0.000 0.959 311 R CB -0.529 29.793 30.300 0.035 0.000 0.856 311 R HN 0.522 nan 8.270 nan 0.000 0.437 312 D N 0.119 120.603 120.400 0.139 0.000 2.144 312 D HA -0.172 4.269 4.640 -0.331 0.000 0.199 312 D C 1.531 177.894 176.300 0.104 0.000 0.984 312 D CA 0.928 54.995 54.000 0.112 0.000 0.834 312 D CB -0.244 40.620 40.800 0.106 0.000 0.955 312 D HN 0.114 nan 8.370 nan 0.000 0.465 313 F N 0.430 120.377 119.950 -0.005 0.000 2.113 313 F HA -0.114 4.217 4.527 -0.327 0.000 0.297 313 F C 1.996 177.729 175.800 -0.112 0.000 1.103 313 F CA 1.096 58.972 58.000 -0.207 0.000 1.248 313 F CB -0.599 38.089 39.000 -0.520 0.000 0.999 313 F HN -0.149 nan 8.300 nan 0.000 0.475 314 F N 0.511 120.245 119.950 -0.360 0.000 2.171 314 F HA -0.215 4.111 4.527 -0.335 0.000 0.300 314 F C 2.490 178.218 175.800 -0.121 0.000 1.090 314 F CA 1.845 59.693 58.000 -0.254 0.000 1.293 314 F CB -0.961 37.978 39.000 -0.102 0.000 1.013 314 F HN -0.114 nan 8.300 nan 0.000 0.486 315 T N -0.406 114.194 114.554 0.077 0.000 2.759 315 T HA -0.255 3.897 4.350 -0.331 0.000 0.269 315 T C 1.912 176.584 174.700 -0.046 0.000 1.042 315 T CA 1.617 63.739 62.100 0.037 0.000 1.140 315 T CB -0.201 68.691 68.868 0.039 0.000 0.864 315 T HN 0.219 nan 8.240 nan 0.000 0.455 316 K N -0.247 120.069 120.400 -0.140 0.000 2.021 316 K HA -0.091 4.031 4.320 -0.331 0.000 0.205 316 K C 2.315 178.746 176.600 -0.281 0.000 1.047 316 K CA 0.998 57.182 56.287 -0.172 0.000 0.943 316 K CB -0.179 32.235 32.500 -0.144 0.000 0.725 316 K HN 0.248 nan 8.250 nan 0.000 0.439 317 H N -0.979 117.665 119.070 -0.710 0.000 2.456 317 H HA -0.083 4.277 4.556 -0.327 0.000 0.296 317 H C 0.276 175.051 175.328 -0.922 0.000 1.079 317 H CA 1.757 57.239 56.048 -0.942 0.000 1.322 317 H CB 0.199 28.996 29.762 -1.608 0.000 1.388 317 H HN 0.279 nan 8.280 nan 0.000 0.538 318 Y N -1.039 119.097 120.300 -0.273 0.000 2.696 318 Y HA 0.328 4.676 4.550 -0.337 0.000 0.260 318 Y C 1.257 177.112 175.900 -0.075 0.000 1.165 318 Y CA -0.172 57.838 58.100 -0.150 0.000 1.189 318 Y CB 0.517 38.944 38.460 -0.056 0.000 1.180 318 Y HN 0.128 nan 8.280 nan 0.000 0.538 319 G N 0.109 108.891 108.800 -0.029 0.000 2.432 319 G HA2 0.348 4.110 3.960 -0.331 0.000 0.257 319 G HA3 0.348 4.110 3.960 -0.331 0.000 0.257 319 G C 0.901 175.800 174.900 -0.001 0.000 1.238 319 G CA 0.197 45.295 45.100 -0.004 0.000 0.838 319 G HN 0.401 nan 8.290 nan 0.000 0.547 320 A N 1.552 124.384 122.820 0.019 0.000 1.969 320 A HA 0.235 4.356 4.320 -0.331 0.000 0.218 320 A C 1.794 179.378 177.584 0.000 0.000 1.169 320 A CA 1.706 53.753 52.037 0.017 0.000 0.635 320 A CB -0.360 18.655 19.000 0.024 0.000 0.810 320 A HN 1.413 nan 8.150 nan 0.000 0.445 321 S N -2.492 113.205 115.700 -0.006 0.000 2.634 321 S HA 0.489 4.761 4.470 -0.331 0.000 0.296 321 S C -0.162 174.425 174.600 -0.021 0.000 1.104 321 S CA -0.209 57.984 58.200 -0.012 0.000 0.920 321 S CB 0.721 63.918 63.200 -0.005 0.000 1.111 321 S HN 0.473 nan 8.310 nan 0.000 0.493 322 N N 1.044 119.730 118.700 -0.022 0.000 2.688 322 N HA -0.217 4.324 4.740 -0.331 0.000 0.258 322 N C -0.593 174.892 175.510 -0.042 0.000 1.016 322 N CA 1.044 54.078 53.050 -0.025 0.000 0.747 322 N CB -1.539 36.938 38.487 -0.016 0.000 0.895 322 N HN 0.881 nan 8.380 nan 0.000 0.543 323 N N -0.798 117.868 118.700 -0.056 0.000 2.989 323 N HA 0.391 4.933 4.740 -0.331 0.000 0.338 323 N C -0.016 175.444 175.510 -0.083 0.000 1.369 323 N CA -0.842 52.152 53.050 -0.093 0.000 0.794 323 N CB 0.450 38.864 38.487 -0.121 0.000 1.359 323 N HN -0.076 nan 8.380 nan 0.000 0.609 324 N N -0.873 117.756 118.700 -0.119 0.000 2.235 324 N HA 0.090 4.632 4.740 -0.331 0.000 0.209 324 N C -0.372 175.093 175.510 -0.075 0.000 1.122 324 N CA 0.029 53.042 53.050 -0.061 0.000 0.845 324 N CB -0.004 38.502 38.487 0.033 0.000 1.004 324 N HN 0.466 nan 8.380 nan 0.000 0.499 325 D N 1.179 121.521 120.400 -0.096 0.000 2.144 325 D HA -0.067 4.374 4.640 -0.331 0.000 0.199 325 D C 1.857 178.128 176.300 -0.049 0.000 0.984 325 D CA 0.846 54.799 54.000 -0.080 0.000 0.834 325 D CB 0.001 40.759 40.800 -0.071 0.000 0.955 325 D HN 0.228 nan 8.370 nan 0.000 0.465 326 A N 0.912 123.707 122.820 -0.042 0.000 1.902 326 A HA -0.065 4.056 4.320 -0.331 0.000 0.217 326 A C 2.301 179.862 177.584 -0.038 0.000 1.181 326 A CA 2.260 54.274 52.037 -0.038 0.000 0.623 326 A CB -0.773 18.207 19.000 -0.034 0.000 0.818 326 A HN 0.237 nan 8.150 nan 0.000 0.443 327 A N -0.177 122.626 122.820 -0.028 0.000 1.933 327 A HA -0.056 4.066 4.320 -0.331 0.000 0.218 327 A C 2.104 179.679 177.584 -0.015 0.000 1.175 327 A CA 1.440 53.463 52.037 -0.023 0.000 0.628 327 A CB -0.601 18.399 19.000 -0.001 0.000 0.814 327 A HN 0.500 nan 8.150 nan 0.000 0.444 328 I N -0.456 120.117 120.570 0.005 0.000 2.127 328 I HA -0.257 3.715 4.170 -0.331 0.000 0.241 328 I C 2.601 178.730 176.117 0.019 0.000 1.075 328 I CA 1.901 63.234 61.300 0.056 0.000 1.334 328 I CB -0.626 37.388 38.000 0.023 0.000 1.040 328 I HN 0.246 nan 8.210 nan 0.000 0.405 329 T N 0.617 115.153 114.554 -0.030 0.000 2.788 329 T HA -0.124 4.027 4.350 -0.331 0.000 0.268 329 T C 1.976 176.602 174.700 -0.124 0.000 1.044 329 T CA 1.317 63.376 62.100 -0.069 0.000 1.139 329 T CB -0.307 68.527 68.868 -0.057 0.000 0.867 329 T HN 0.482 nan 8.240 nan 0.000 0.454 330 A N 1.918 124.670 122.820 -0.113 0.000 2.070 330 A HA -0.059 4.063 4.320 -0.331 0.000 0.220 330 A C 1.925 179.378 177.584 -0.218 0.000 1.159 330 A CA 1.036 52.989 52.037 -0.140 0.000 0.656 330 A CB -0.314 18.623 19.000 -0.104 0.000 0.800 330 A HN 0.427 nan 8.150 nan 0.000 0.453 331 N N -0.700 117.841 118.700 -0.264 0.000 2.251 331 N HA 0.308 4.850 4.740 -0.331 0.000 0.217 331 N C 0.542 175.497 175.510 -0.924 0.000 1.124 331 N CA 0.734 53.502 53.050 -0.470 0.000 0.843 331 N CB 0.470 38.784 38.487 -0.288 0.000 1.024 331 N HN 0.555 nan 8.380 nan 0.000 0.501 332 A N -0.163 122.285 122.820 -0.621 0.000 2.945 332 A HA -0.220 3.901 4.320 -0.331 0.000 0.251 332 A C -0.330 176.898 177.584 -0.594 0.000 1.355 332 A CA 0.821 52.500 52.037 -0.597 0.000 0.905 332 A CB -2.327 16.305 19.000 -0.614 0.000 1.104 332 A HN 0.257 nan 8.150 nan 0.000 0.733 333 F N -1.938 117.930 119.950 -0.137 0.000 2.613 333 F HA 0.694 5.023 4.527 -0.330 0.000 0.342 333 F C 0.518 176.252 175.800 -0.109 0.000 1.066 333 F CA -1.206 56.719 58.000 -0.124 0.000 1.002 333 F CB 1.502 40.431 39.000 -0.120 0.000 1.319 333 F HN -0.027 nan 8.300 nan 0.000 0.495 334 V N 2.551 122.542 119.914 0.128 0.000 2.357 334 V HA 0.376 4.298 4.120 -0.331 0.000 0.284 334 V C -2.331 173.772 176.094 0.014 0.000 1.018 334 V CA -2.084 60.232 62.300 0.027 0.000 0.841 334 V CB 1.308 33.120 31.823 -0.019 0.000 0.991 334 V HN 0.465 nan 8.190 nan 0.000 0.437 335 P HA 0.130 nan 4.420 nan 0.000 0.268 335 P C -0.233 177.067 177.300 0.000 0.000 1.208 335 P CA -0.093 62.991 63.100 -0.027 0.000 0.777 335 P CB 0.492 32.172 31.700 -0.033 0.000 0.875 336 L N 4.181 125.403 121.223 -0.003 0.000 2.426 336 L HA 0.205 4.347 4.340 -0.331 0.000 0.271 336 L C -1.819 175.121 176.870 0.117 0.000 1.169 336 L CA -1.840 53.030 54.840 0.050 0.000 0.836 336 L CB -0.340 41.776 42.059 0.095 0.000 1.112 336 L HN 0.239 nan 8.230 nan 0.000 0.465 337 P HA 0.003 nan 4.420 nan 0.000 0.268 337 P C 0.681 178.113 177.300 0.221 0.000 1.208 337 P CA -0.024 63.200 63.100 0.208 0.000 0.777 337 P CB 0.466 32.339 31.700 0.288 0.000 0.875 338 T N 1.205 115.847 114.554 0.148 0.000 2.699 338 T HA -0.233 3.919 4.350 -0.331 0.000 0.268 338 T C 1.727 176.510 174.700 0.139 0.000 1.036 338 T CA 2.096 64.268 62.100 0.121 0.000 1.147 338 T CB -0.656 68.258 68.868 0.077 0.000 0.862 338 T HN 0.490 nan 8.240 nan 0.000 0.446 339 A N -0.124 122.778 122.820 0.137 0.000 1.969 339 A HA -0.039 4.083 4.320 -0.331 0.000 0.218 339 A C 2.042 179.683 177.584 0.095 0.000 1.169 339 A CA 1.013 53.099 52.037 0.083 0.000 0.635 339 A CB -0.977 18.045 19.000 0.037 0.000 0.810 339 A HN 0.647 nan 8.150 nan 0.000 0.445 340 W N 0.480 121.824 121.300 0.073 0.000 2.355 340 W HA -0.105 4.541 4.660 -0.022 0.000 0.309 340 W C 2.365 178.966 176.519 0.137 0.000 1.206 340 W CA 1.830 59.236 57.345 0.102 0.000 1.284 340 W CB 0.027 29.561 29.460 0.122 0.000 1.145 340 W HN 0.219 nan 8.180 nan 0.000 0.502 341 K N -0.340 120.301 120.400 0.402 0.000 2.063 341 K HA -0.194 3.928 4.320 -0.331 0.000 0.208 341 K C 2.153 178.882 176.600 0.214 0.000 1.048 341 K CA 1.545 58.032 56.287 0.333 0.000 0.928 341 K CB -0.685 31.960 32.500 0.241 0.000 0.713 341 K HN 0.138 nan 8.250 nan 0.000 0.442 342 A N 0.963 123.871 122.820 0.146 0.000 1.933 342 A HA -0.158 3.964 4.320 -0.331 0.000 0.218 342 A C 2.223 179.842 177.584 0.058 0.000 1.175 342 A CA 2.036 54.122 52.037 0.081 0.000 0.628 342 A CB -0.861 18.167 19.000 0.046 0.000 0.814 342 A HN 0.268 nan 8.150 nan 0.000 0.444 343 T N -0.434 114.150 114.554 0.051 0.000 2.777 343 T HA -0.089 4.063 4.350 -0.331 0.000 0.266 343 T C 1.899 176.708 174.700 0.182 0.000 1.040 343 T CA 1.448 63.566 62.100 0.030 0.000 1.141 343 T CB -0.404 68.372 68.868 -0.154 0.000 0.868 343 T HN 0.160 nan 8.240 nan 0.000 0.444 344 V N 1.779 121.840 119.914 0.244 0.000 2.287 344 V HA -0.217 3.705 4.120 -0.331 0.000 0.248 344 V C 2.643 178.763 176.094 0.043 0.000 1.053 344 V CA 1.699 64.085 62.300 0.144 0.000 1.027 344 V CB -0.580 31.142 31.823 -0.169 0.000 0.646 344 V HN 0.404 nan 8.190 nan 0.000 0.447 345 R N 0.131 120.667 120.500 0.060 0.000 2.081 345 R HA -0.135 4.007 4.340 -0.331 0.000 0.235 345 R C 2.433 178.727 176.300 -0.009 0.000 1.131 345 R CA 1.482 57.617 56.100 0.058 0.000 0.960 345 R CB -0.655 29.693 30.300 0.079 0.000 0.856 345 R HN 0.546 nan 8.270 nan 0.000 0.436 346 A N 0.447 123.253 122.820 -0.023 0.000 1.933 346 A HA -0.138 3.984 4.320 -0.331 0.000 0.218 346 A C 2.198 179.702 177.584 -0.133 0.000 1.175 346 A CA 1.715 53.718 52.037 -0.056 0.000 0.628 346 A CB -0.249 18.726 19.000 -0.042 0.000 0.814 346 A HN 0.210 nan 8.150 nan 0.000 0.444 347 S N -1.564 113.980 115.700 -0.260 0.000 2.371 347 S HA 0.118 4.390 4.470 -0.331 0.000 0.221 347 S C 1.329 175.546 174.600 -0.638 0.000 1.036 347 S CA 0.999 58.864 58.200 -0.558 0.000 0.965 347 S CB -0.319 62.303 63.200 -0.963 0.000 0.845 347 S HN 0.604 nan 8.310 nan 0.000 0.475 348 F N 0.151 120.009 119.950 -0.153 0.000 2.731 348 F HA 0.413 4.736 4.527 -0.341 0.000 0.298 348 F C 1.542 177.205 175.800 -0.228 0.000 1.106 348 F CA 0.017 57.866 58.000 -0.251 0.000 1.329 348 F CB 0.194 38.956 39.000 -0.397 0.000 1.100 348 F HN 0.066 nan 8.300 nan 0.000 0.592 349 L N -1.193 120.023 121.223 -0.012 0.000 2.519 349 L HA 0.154 4.295 4.340 -0.331 0.000 0.194 349 L C 0.667 177.529 176.870 -0.014 0.000 1.072 349 L CA 0.276 55.111 54.840 -0.008 0.000 0.845 349 L CB -0.210 41.873 42.059 0.040 0.000 1.138 349 L HN -0.242 nan 8.230 nan 0.000 0.487 350 T N 1.363 115.904 114.554 -0.022 0.000 2.822 350 T HA 0.017 4.169 4.350 -0.331 0.000 0.288 350 T C 1.222 175.909 174.700 -0.021 0.000 0.991 350 T CA 0.456 62.544 62.100 -0.019 0.000 1.176 350 T CB 1.382 70.234 68.868 -0.026 0.000 0.951 350 T HN 0.335 nan 8.240 nan 0.000 0.526 351 A N 4.038 126.852 122.820 -0.009 0.000 1.892 351 A HA -0.124 3.997 4.320 -0.331 0.000 0.218 351 A C 2.526 180.106 177.584 -0.006 0.000 1.188 351 A CA 1.883 53.917 52.037 -0.004 0.000 0.631 351 A CB -0.745 18.257 19.000 0.003 0.000 0.822 351 A HN 0.700 nan 8.150 nan 0.000 0.447 352 S N 0.040 115.734 115.700 -0.009 0.000 2.474 352 S HA -0.050 4.222 4.470 -0.331 0.000 0.235 352 S C 0.967 175.557 174.600 -0.016 0.000 0.997 352 S CA -0.051 58.143 58.200 -0.009 0.000 0.949 352 S CB -0.462 62.732 63.200 -0.010 0.000 0.766 352 S HN 0.634 nan 8.310 nan 0.000 0.517 353 N N 1.299 119.982 118.700 -0.028 0.000 2.513 353 N HA 0.146 4.688 4.740 -0.331 0.000 0.268 353 N C 0.920 176.413 175.510 -0.028 0.000 1.180 353 N CA 0.260 53.285 53.050 -0.042 0.000 0.948 353 N CB 1.130 39.567 38.487 -0.082 0.000 1.083 353 N HN 0.168 nan 8.380 nan 0.000 0.455 354 A N 4.346 127.155 122.820 -0.018 0.000 2.131 354 A HA -0.082 4.040 4.320 -0.331 0.000 0.220 354 A C 1.855 179.450 177.584 0.017 0.000 1.158 354 A CA 1.059 53.099 52.037 0.005 0.000 0.665 354 A CB -0.182 18.825 19.000 0.013 0.000 0.795 354 A HN 0.756 nan 8.150 nan 0.000 0.460 355 L N 0.385 121.601 121.223 -0.012 0.000 2.607 355 L HA 0.079 4.220 4.340 -0.331 0.000 0.228 355 L C 0.959 177.868 176.870 0.065 0.000 1.123 355 L CA 0.153 55.009 54.840 0.027 0.000 0.890 355 L CB -0.137 41.873 42.059 -0.081 0.000 1.103 355 L HN 0.438 nan 8.230 nan 0.000 0.468 356 S N 0.568 116.273 115.700 0.008 0.000 2.549 356 S HA 0.319 4.591 4.470 -0.331 0.000 0.279 356 S C 0.109 174.725 174.600 0.026 0.000 1.321 356 S CA -0.622 57.582 58.200 0.008 0.000 1.054 356 S CB 0.657 63.845 63.200 -0.019 0.000 0.899 356 S HN 0.108 nan 8.310 nan 0.000 0.497 357 I N 3.041 123.602 120.570 -0.014 0.000 2.741 357 I HA 0.246 4.218 4.170 -0.331 0.000 0.288 357 I C 1.572 177.705 176.117 0.027 0.000 1.192 357 I CA 1.061 62.349 61.300 -0.021 0.000 1.426 357 I CB -0.483 37.426 38.000 -0.152 0.000 1.367 357 I HN 1.114 nan 8.210 nan 0.000 0.563 358 G N 4.503 113.345 108.800 0.070 0.000 2.155 358 G HA2 -0.328 3.434 3.960 -0.331 0.000 0.257 358 G HA3 -0.328 3.434 3.960 -0.331 0.000 0.257 358 G C 0.479 175.410 174.900 0.051 0.000 0.983 358 G CA 0.067 45.213 45.100 0.076 0.000 0.676 358 G HN 0.808 nan 8.290 nan 0.000 0.528 359 N N 1.072 119.797 118.700 0.042 0.000 2.223 359 N HA 0.028 4.570 4.740 -0.331 0.000 0.271 359 N C 1.859 177.391 175.510 0.036 0.000 1.315 359 N CA 1.365 54.435 53.050 0.032 0.000 0.835 359 N CB 0.508 39.014 38.487 0.031 0.000 1.066 359 N HN 0.589 nan 8.380 nan 0.000 0.486 360 T N 0.833 115.406 114.554 0.030 0.000 3.035 360 T HA -0.092 4.060 4.350 -0.331 0.000 0.268 360 T C 1.424 176.142 174.700 0.029 0.000 1.109 360 T CA 0.687 62.806 62.100 0.031 0.000 1.119 360 T CB 0.105 68.989 68.868 0.026 0.000 0.900 360 T HN 0.454 nan 8.240 nan 0.000 0.503 361 N N 1.033 119.750 118.700 0.027 0.000 2.322 361 N HA 0.032 4.574 4.740 -0.331 0.000 0.186 361 N C 1.870 177.398 175.510 0.030 0.000 1.037 361 N CA 0.972 54.037 53.050 0.025 0.000 0.869 361 N CB -0.344 38.155 38.487 0.020 0.000 1.036 361 N HN 0.273 nan 8.380 nan 0.000 0.439 362 V N 0.683 120.617 119.914 0.033 0.000 2.407 362 V HA -0.187 3.735 4.120 -0.331 0.000 0.248 362 V C 1.966 178.088 176.094 0.048 0.000 1.055 362 V CA 1.238 63.562 62.300 0.040 0.000 1.049 362 V CB -0.455 31.394 31.823 0.044 0.000 0.662 362 V HN 0.419 nan 8.190 nan 0.000 0.455 363 c N 0.241 118.871 118.600 0.050 0.000 2.673 363 c HA 0.156 4.527 4.570 -0.331 0.000 0.274 363 c C 1.263 175.385 174.090 0.053 0.000 1.276 363 c CA -0.872 55.491 56.329 0.056 0.000 1.701 363 c CB -2.147 40.401 42.510 0.063 0.000 1.836 363 c HN 0.582 nan 8.230 nan 0.000 0.596 364 N N 1.334 120.061 118.700 0.045 0.000 2.414 364 N HA 0.098 4.639 4.740 -0.331 0.000 0.268 364 N C 1.210 176.746 175.510 0.043 0.000 1.286 364 N CA 1.366 54.440 53.050 0.041 0.000 0.896 364 N CB 0.266 38.772 38.487 0.033 0.000 1.093 364 N HN 0.628 nan 8.380 nan 0.000 0.480 365 G N 3.392 112.219 108.800 0.046 0.000 2.155 365 G HA2 -0.252 3.510 3.960 -0.331 0.000 0.257 365 G HA3 -0.252 3.510 3.960 -0.331 0.000 0.257 365 G C 0.129 175.066 174.900 0.061 0.000 0.983 365 G CA 0.416 45.545 45.100 0.048 0.000 0.676 365 G HN 0.612 nan 8.290 nan 0.000 0.528 366 I N -0.286 120.325 120.570 0.068 0.000 2.910 366 I HA 0.761 4.733 4.170 -0.331 0.000 0.310 366 I C 0.693 176.862 176.117 0.087 0.000 1.043 366 I CA -0.319 61.033 61.300 0.087 0.000 1.053 366 I CB 2.217 40.264 38.000 0.079 0.000 1.242 366 I HN 0.714 nan 8.210 nan 0.000 0.452 367 G N 2.397 111.263 108.800 0.111 0.000 2.326 367 G HA2 0.034 3.795 3.960 -0.331 0.000 0.413 367 G HA3 0.034 3.795 3.960 -0.331 0.000 0.413 367 G C -1.259 173.566 174.900 -0.125 0.000 1.444 367 G CA -1.109 43.998 45.100 0.011 0.000 1.002 367 G HN 0.537 nan 8.290 nan 0.000 0.649 368 R N 1.252 121.501 120.500 -0.418 0.000 2.640 368 R HA 0.281 4.423 4.340 -0.331 0.000 0.270 368 R C -1.862 174.188 176.300 -0.417 0.000 1.024 368 R CA -0.566 55.015 56.100 -0.864 0.000 1.085 368 R CB 0.413 30.229 30.300 -0.807 0.000 0.963 368 R HN 0.412 nan 8.270 nan 0.000 0.426 369 P HA -0.049 nan 4.420 nan 0.000 0.274 369 P C 0.086 177.362 177.300 -0.040 0.000 1.231 369 P CA -0.229 62.788 63.100 -0.138 0.000 0.790 369 P CB 0.765 32.420 31.700 -0.075 0.000 0.951 370 L N 3.434 124.672 121.223 0.026 0.000 2.007 370 L HA 0.048 4.190 4.340 -0.331 0.000 0.205 370 L C 0.938 177.830 176.870 0.037 0.000 1.073 370 L CA 1.582 56.451 54.840 0.049 0.000 0.744 370 L CB -0.945 41.139 42.059 0.041 0.000 0.898 370 L HN 0.240 nan 8.230 nan 0.000 0.435 371 L N 0.594 121.838 121.223 0.035 0.000 2.439 371 L HA 0.220 4.361 4.340 -0.331 0.000 0.261 371 L C 0.374 177.277 176.870 0.056 0.000 1.153 371 L CA -0.305 54.556 54.840 0.034 0.000 0.808 371 L CB 0.270 42.342 42.059 0.021 0.000 1.126 371 L HN 0.165 nan 8.230 nan 0.000 0.460 372 E N 3.081 123.305 120.200 0.040 0.000 2.197 372 E HA 0.301 4.453 4.350 -0.331 0.000 0.281 372 E C -1.104 175.590 176.600 0.157 0.000 0.995 372 E CA -0.111 56.315 56.400 0.043 0.000 0.808 372 E CB 0.823 30.507 29.700 -0.026 0.000 1.093 372 E HN 0.720 nan 8.360 nan 0.000 0.394 373 H N 0.000 119.063 119.070 -0.011 0.000 2.539 373 H HA 0.000 4.358 4.556 -0.330 0.000 0.296 373 H CA 0.000 56.048 56.048 0.000 0.000 1.023 373 H CB 0.000 29.763 29.762 0.002 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496