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 3p09_1_B DATA FIRST_RESID 20 DATA SEQUENCE QLDDSFKNLE NKYDGKIGIY TLNTDXXXNI KYNESYHFPI cSVFKFLLVG DATA SEQUENCE AILDYDXHNQ GFLDKKIPIN QDDIGKLGYA PITAKNVGKT LTISQLNYAA DATA SEQUENCE ILSDSPASNI LVRELGGLQN LNKFIKKLGD NDTIITADEP EINYTQPHSN DATA SEQUENCE INKTTPKAIT KDIYKLAFGN ILDKKHKDIF IKYLQDNNTG ANRIAFSXPK DATA SEQUENCE DWIIGDKTGT cGQYAATNDV AIIWPKNQQP IALGILYTNP NDKNAPSNEE DATA SEQUENCE IIQQAAKLIA NDLTNTY 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 175.926 176.000 -0.123 0.000 1.003 20 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 20 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 21 L N 2.158 123.293 121.223 -0.146 0.000 2.046 21 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 21 L C 2.192 178.832 176.870 -0.384 0.000 1.077 21 L CA 1.876 56.511 54.840 -0.342 0.000 0.747 21 L CB -0.407 41.521 42.059 -0.219 0.000 0.896 21 L HN 0.301 nan 8.230 nan 0.000 0.432 22 D N 0.439 120.831 120.400 -0.014 0.000 2.133 22 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 22 D C 1.590 177.933 176.300 0.072 0.000 0.997 22 D CA 1.653 55.778 54.000 0.208 0.000 0.840 22 D CB 0.010 40.977 40.800 0.279 0.000 0.947 22 D HN 0.277 nan 8.370 nan 0.000 0.452 23 D N -0.764 119.627 120.400 -0.015 0.000 2.144 23 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 23 D C 2.252 178.486 176.300 -0.109 0.000 0.978 23 D CA 0.960 54.944 54.000 -0.026 0.000 0.833 23 D CB -0.350 40.432 40.800 -0.031 0.000 0.961 23 D HN 0.101 nan 8.370 nan 0.000 0.470 24 S N 0.007 115.558 115.700 -0.249 0.000 2.368 24 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 24 S C 1.641 176.049 174.600 -0.319 0.000 1.030 24 S CA 0.739 58.740 58.200 -0.331 0.000 0.999 24 S CB -0.312 62.583 63.200 -0.509 0.000 0.844 24 S HN 0.180 nan 8.310 nan 0.000 0.459 25 F N 1.760 121.534 119.950 -0.292 0.000 2.206 25 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 25 F C 2.259 177.853 175.800 -0.343 0.000 1.090 25 F CA 0.748 58.453 58.000 -0.492 0.000 1.323 25 F CB -0.756 37.531 39.000 -1.188 0.000 1.028 25 F HN 0.048 nan 8.300 nan 0.000 0.492 26 K N 0.853 121.229 120.400 -0.040 0.000 2.103 26 K HA -0.157 4.162 4.320 -0.000 0.000 0.207 26 K C 1.742 178.390 176.600 0.079 0.000 1.048 26 K CA 1.490 57.857 56.287 0.135 0.000 0.930 26 K CB -0.495 32.114 32.500 0.180 0.000 0.716 26 K HN 0.079 nan 8.250 nan 0.000 0.444 27 N N 0.396 119.108 118.700 0.019 0.000 2.166 27 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 27 N C 1.702 177.220 175.510 0.013 0.000 1.019 27 N CA 1.289 54.340 53.050 0.001 0.000 0.856 27 N CB -0.104 38.362 38.487 -0.034 0.000 0.993 27 N HN 0.221 nan 8.380 nan 0.000 0.426 28 L N 1.429 122.683 121.223 0.051 0.000 2.042 28 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 28 L C 2.154 179.129 176.870 0.176 0.000 1.076 28 L CA 1.288 56.206 54.840 0.131 0.000 0.749 28 L CB -0.422 41.741 42.059 0.173 0.000 0.893 28 L HN 0.182 nan 8.230 nan 0.000 0.432 29 E N -0.060 120.243 120.200 0.171 0.000 2.077 29 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 29 E C 1.954 178.640 176.600 0.143 0.000 0.989 29 E CA 0.996 57.521 56.400 0.208 0.000 0.800 29 E CB -0.088 29.744 29.700 0.219 0.000 0.746 29 E HN 0.473 nan 8.360 nan 0.000 0.452 30 N N 1.151 119.901 118.700 0.082 0.000 2.120 30 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 30 N C 1.634 177.131 175.510 -0.022 0.000 1.024 30 N CA 1.003 54.073 53.050 0.034 0.000 0.852 30 N CB -0.225 38.270 38.487 0.014 0.000 1.003 30 N HN 0.113 nan 8.380 nan 0.000 0.424 31 K N -0.427 119.915 120.400 -0.098 0.000 2.057 31 K HA -0.125 4.194 4.320 -0.000 0.000 0.207 31 K C 0.691 177.069 176.600 -0.371 0.000 1.049 31 K CA 1.341 57.434 56.287 -0.324 0.000 0.931 31 K CB -0.002 32.170 32.500 -0.546 0.000 0.714 31 K HN 0.202 nan 8.250 nan 0.000 0.440 32 Y N 0.818 121.142 120.300 0.040 0.000 2.500 32 Y HA 0.186 4.736 4.550 -0.000 0.000 0.246 32 Y C -0.567 175.417 175.900 0.139 0.000 1.146 32 Y CA -0.663 57.469 58.100 0.052 0.000 1.230 32 Y CB 0.620 39.060 38.460 -0.032 0.000 1.214 32 Y HN 0.080 nan 8.280 nan 0.000 0.526 33 D N -0.486 120.063 120.400 0.248 0.000 10.852 33 D HA 0.028 4.668 4.640 -0.000 0.000 0.361 33 D C 0.760 177.249 176.300 0.315 0.000 3.101 33 D CA 1.818 55.952 54.000 0.224 0.000 2.575 33 D CB -0.647 40.263 40.800 0.184 0.000 1.168 33 D HN 0.619 nan 8.370 nan 0.000 0.953 34 G N -0.265 108.652 108.800 0.196 0.000 2.681 34 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.220 34 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.220 34 G C -1.087 173.892 174.900 0.132 0.000 1.353 34 G CA 0.167 45.334 45.100 0.112 0.000 0.872 34 G HN 0.565 nan 8.290 nan 0.000 0.557 35 K N -0.541 119.876 120.400 0.028 0.000 2.324 35 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 35 K C -0.766 176.061 176.600 0.378 0.000 0.932 35 K CA -0.805 55.515 56.287 0.056 0.000 0.799 35 K CB 2.449 34.697 32.500 -0.419 0.000 1.154 35 K HN 0.668 nan 8.250 nan 0.000 0.425 36 I N 0.509 121.330 120.570 0.418 0.000 2.441 36 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 36 I C -0.305 175.992 176.117 0.300 0.000 0.994 36 I CA -0.116 61.404 61.300 0.366 0.000 1.144 36 I CB 1.815 39.943 38.000 0.212 0.000 1.314 36 I HN 0.621 nan 8.210 nan 0.000 0.445 37 G N 7.593 116.357 108.800 -0.060 0.000 2.530 37 G HA2 0.736 4.695 3.960 -0.000 0.000 0.316 37 G HA3 0.736 4.695 3.960 -0.000 0.000 0.316 37 G C -1.381 173.401 174.900 -0.197 0.000 1.298 37 G CA -0.378 44.644 45.100 -0.131 0.000 0.948 37 G HN 0.528 nan 8.290 nan 0.000 0.486 38 I N 1.081 121.606 120.570 -0.076 0.000 2.656 38 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 38 I C -1.520 174.649 176.117 0.086 0.000 1.144 38 I CA -0.795 60.439 61.300 -0.110 0.000 1.038 38 I CB 2.723 40.479 38.000 -0.406 0.000 1.244 38 I HN 0.550 nan 8.210 nan 0.000 0.420 39 Y N 4.066 124.330 120.300 -0.059 0.000 2.442 39 Y HA 0.581 5.131 4.550 -0.000 0.000 0.330 39 Y C -0.591 175.306 175.900 -0.005 0.000 1.100 39 Y CA -0.517 57.573 58.100 -0.016 0.000 1.034 39 Y CB 2.046 40.502 38.460 -0.007 0.000 1.285 39 Y HN 0.620 nan 8.280 nan 0.000 0.440 40 T N 3.489 117.795 114.554 -0.414 0.000 2.885 40 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 40 T C -1.907 172.566 174.700 -0.379 0.000 1.019 40 T CA -0.799 61.154 62.100 -0.245 0.000 1.010 40 T CB 1.893 70.670 68.868 -0.152 0.000 1.022 40 T HN 0.482 nan 8.240 nan 0.000 0.466 41 L N 2.511 123.636 121.223 -0.164 0.000 2.404 41 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 41 L C -1.034 175.709 176.870 -0.211 0.000 0.980 41 L CA -0.524 54.187 54.840 -0.214 0.000 0.836 41 L CB 1.378 43.326 42.059 -0.184 0.000 1.238 41 L HN 0.833 nan 8.230 nan 0.000 0.408 42 N N 1.691 120.268 118.700 -0.205 0.000 2.508 42 N HA 0.489 5.229 4.740 -0.000 0.000 0.285 42 N C 0.801 176.223 175.510 -0.146 0.000 1.144 42 N CA -0.262 52.712 53.050 -0.127 0.000 0.978 42 N CB 1.352 39.791 38.487 -0.082 0.000 1.180 42 N HN 0.580 nan 8.380 nan 0.000 0.484 43 T N -0.328 114.189 114.554 -0.061 0.000 2.809 43 T HA -0.039 4.310 4.350 -0.000 0.000 0.260 43 T C 0.188 174.860 174.700 -0.046 0.000 1.039 43 T CA 0.813 62.895 62.100 -0.029 0.000 1.141 43 T CB -0.136 68.671 68.868 -0.101 0.000 0.869 43 T HN 0.505 nan 8.240 nan 0.000 0.437 49 I N -0.045 120.438 120.570 -0.145 0.000 2.412 49 I HA 0.521 4.691 4.170 -0.000 0.000 0.296 49 I C -0.437 175.634 176.117 -0.076 0.000 0.987 49 I CA -0.690 60.588 61.300 -0.036 0.000 1.180 49 I CB 1.579 39.611 38.000 0.053 0.000 1.340 49 I HN 0.716 nan 8.210 nan 0.000 0.455 50 K N 5.594 126.032 120.400 0.063 0.000 2.557 50 K HA 0.570 4.889 4.320 -0.000 0.000 0.261 50 K C -1.864 174.877 176.600 0.235 0.000 0.932 50 K CA -1.071 55.288 56.287 0.119 0.000 0.829 50 K CB 2.294 34.886 32.500 0.154 0.000 1.358 50 K HN 0.526 nan 8.250 nan 0.000 0.430 51 Y N 1.820 122.137 120.300 0.028 0.000 2.390 51 Y HA 0.234 4.784 4.550 -0.000 0.000 0.324 51 Y C -0.764 175.160 175.900 0.041 0.000 1.151 51 Y CA -0.527 57.584 58.100 0.019 0.000 1.053 51 Y CB 1.587 39.969 38.460 -0.130 0.000 1.277 51 Y HN 0.913 nan 8.280 nan 0.000 0.432 52 N N 3.373 121.913 118.700 -0.266 0.000 2.721 52 N HA -0.220 4.519 4.740 -0.000 0.000 0.249 52 N C 0.982 176.589 175.510 0.161 0.000 1.072 52 N CA 1.422 54.438 53.050 -0.056 0.000 0.710 52 N CB -0.267 38.231 38.487 0.019 0.000 0.993 52 N HN 0.911 nan 8.380 nan 0.000 0.547 53 E N -1.552 118.720 120.200 0.120 0.000 2.418 53 E HA 0.007 4.357 4.350 -0.000 0.000 0.197 53 E C 0.459 177.089 176.600 0.050 0.000 1.026 53 E CA 0.803 57.281 56.400 0.131 0.000 0.862 53 E CB 0.030 29.860 29.700 0.216 0.000 0.799 53 E HN 0.230 nan 8.360 nan 0.000 0.518 54 S N -0.192 115.547 115.700 0.065 0.000 2.578 54 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 54 S C -0.327 174.283 174.600 0.017 0.000 0.994 54 S CA -0.642 57.555 58.200 -0.006 0.000 0.956 54 S CB -0.177 63.021 63.200 -0.002 0.000 0.870 54 S HN 0.332 nan 8.310 nan 0.000 0.494 55 Y N 3.676 123.975 120.300 -0.001 0.000 2.346 55 Y HA 0.174 4.724 4.550 -0.000 0.000 0.330 55 Y C 0.571 176.404 175.900 -0.113 0.000 1.178 55 Y CA -0.272 57.797 58.100 -0.053 0.000 1.331 55 Y CB 0.363 38.749 38.460 -0.123 0.000 1.253 55 Y HN 0.241 nan 8.280 nan 0.000 0.529 56 H N 6.771 125.559 119.070 -0.469 0.000 2.620 56 H HA 0.211 4.766 4.556 -0.000 0.000 0.313 56 H C -1.210 173.951 175.328 -0.278 0.000 1.075 56 H CA -0.027 55.881 56.048 -0.234 0.000 1.397 56 H CB 0.524 30.130 29.762 -0.261 0.000 1.446 56 H HN 0.516 nan 8.280 nan 0.000 0.493 57 F N 2.672 122.684 119.950 0.104 0.000 2.546 57 F HA 0.290 4.817 4.527 -0.000 0.000 0.320 57 F C -2.046 173.778 175.800 0.041 0.000 1.076 57 F CA -2.890 55.166 58.000 0.095 0.000 0.928 57 F CB 1.313 40.374 39.000 0.101 0.000 1.189 57 F HN 0.352 nan 8.300 nan 0.000 0.465 58 P HA 0.023 nan 4.420 nan 0.000 0.262 58 P C 0.897 178.275 177.300 0.130 0.000 1.182 58 P CA 0.583 63.745 63.100 0.102 0.000 0.761 58 P CB 0.634 32.375 31.700 0.068 0.000 0.795 59 I N 3.135 123.763 120.570 0.098 0.000 2.500 59 I HA -0.176 3.994 4.170 -0.000 0.000 0.252 59 I C 0.476 176.666 176.117 0.123 0.000 1.142 59 I CA 1.086 62.453 61.300 0.113 0.000 1.451 59 I CB -0.006 38.056 38.000 0.102 0.000 1.093 59 I HN 0.495 nan 8.210 nan 0.000 0.430 60 c N -0.927 117.728 118.600 0.092 0.000 0.168 60 c HA -0.297 4.272 4.570 -0.000 0.000 0.017 60 c C 2.167 176.397 174.090 0.234 0.000 0.171 60 c CA 0.270 56.658 56.329 0.098 0.000 0.499 60 c CB -1.910 40.637 42.510 0.062 0.000 3.212 60 c HN 0.536 nan 8.230 nan 0.000 1.118 61 S N 0.184 115.995 115.700 0.185 0.000 2.555 61 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 61 S C 1.411 176.070 174.600 0.098 0.000 0.978 61 S CA 1.064 59.374 58.200 0.182 0.000 0.934 61 S CB -0.213 63.024 63.200 0.061 0.000 0.766 61 S HN 0.553 nan 8.310 nan 0.000 0.533 62 V N 2.280 122.285 119.914 0.152 0.000 2.688 62 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 62 V C 1.911 178.029 176.094 0.039 0.000 1.084 62 V CA 1.666 64.066 62.300 0.166 0.000 1.103 62 V CB -1.084 30.865 31.823 0.210 0.000 0.688 62 V HN 0.791 nan 8.190 nan 0.000 0.480 63 F N 1.456 121.372 119.950 -0.057 0.000 2.307 63 F HA -0.136 4.391 4.527 -0.000 0.000 0.301 63 F C 1.945 177.670 175.800 -0.124 0.000 1.076 63 F CA 1.363 59.277 58.000 -0.142 0.000 1.383 63 F CB -0.758 38.200 39.000 -0.070 0.000 1.055 63 F HN 0.044 nan 8.300 nan 0.000 0.526 64 K N 0.456 120.296 120.400 -0.933 0.000 2.209 64 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 64 K C 1.816 178.287 176.600 -0.215 0.000 1.048 64 K CA 1.758 57.581 56.287 -0.774 0.000 0.940 64 K CB -0.636 31.515 32.500 -0.581 0.000 0.729 64 K HN 0.586 nan 8.250 nan 0.000 0.451 65 F N -0.064 119.851 119.950 -0.058 0.000 2.367 65 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 65 F C 1.413 177.363 175.800 0.249 0.000 1.094 65 F CA 0.668 58.761 58.000 0.154 0.000 1.409 65 F CB -0.553 38.577 39.000 0.216 0.000 1.064 65 F HN -0.179 nan 8.300 nan 0.000 0.528 66 L N -0.013 120.968 121.223 -0.404 0.000 2.056 66 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 66 L C 2.541 179.455 176.870 0.073 0.000 1.078 66 L CA 0.804 55.568 54.840 -0.128 0.000 0.749 66 L CB -0.774 41.166 42.059 -0.198 0.000 0.901 66 L HN 0.310 nan 8.230 nan 0.000 0.433 67 L N -0.284 120.944 121.223 0.008 0.000 1.989 67 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 67 L C 2.406 179.290 176.870 0.023 0.000 1.071 67 L CA 1.772 56.625 54.840 0.021 0.000 0.749 67 L CB -0.521 41.518 42.059 -0.034 0.000 0.890 67 L HN -0.075 nan 8.230 nan 0.000 0.431 68 V N 0.291 120.254 119.914 0.082 0.000 2.392 68 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 68 V C 2.610 178.838 176.094 0.223 0.000 1.059 68 V CA 1.723 64.124 62.300 0.169 0.000 1.051 68 V CB -1.601 30.357 31.823 0.225 0.000 0.658 68 V HN 0.672 nan 8.190 nan 0.000 0.455 69 G N -0.385 108.546 108.800 0.218 0.000 2.418 69 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.217 69 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.217 69 G C 1.770 176.425 174.900 -0.408 0.000 1.158 69 G CA 0.972 46.100 45.100 0.047 0.000 0.771 69 G HN 0.609 nan 8.290 nan 0.000 0.545 70 A N 0.774 123.177 122.820 -0.695 0.000 1.933 70 A HA 0.029 4.348 4.320 -0.000 0.000 0.218 70 A C 2.330 179.662 177.584 -0.421 0.000 1.175 70 A CA 1.249 52.601 52.037 -1.142 0.000 0.628 70 A CB -0.250 18.402 19.000 -0.579 0.000 0.814 70 A HN 0.300 nan 8.150 nan 0.000 0.444 71 I N -0.203 120.295 120.570 -0.121 0.000 2.252 71 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 71 I C 2.427 178.674 176.117 0.217 0.000 1.102 71 I CA 1.168 62.538 61.300 0.116 0.000 1.385 71 I CB -1.171 36.939 38.000 0.184 0.000 1.064 71 I HN 0.311 nan 8.210 nan 0.000 0.414 72 L N 0.193 121.514 121.223 0.162 0.000 2.056 72 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 72 L C 2.416 179.310 176.870 0.040 0.000 1.078 72 L CA 1.479 56.461 54.840 0.237 0.000 0.749 72 L CB -0.639 41.595 42.059 0.291 0.000 0.901 72 L HN 0.336 nan 8.230 nan 0.000 0.433 73 D N -0.372 119.989 120.400 -0.065 0.000 2.117 73 D HA -0.282 4.358 4.640 -0.000 0.000 0.197 73 D C 2.100 178.464 176.300 0.107 0.000 0.987 73 D CA 1.306 55.295 54.000 -0.018 0.000 0.829 73 D CB 0.047 40.814 40.800 -0.056 0.000 0.961 73 D HN 0.337 nan 8.370 nan 0.000 0.460 74 Y N 1.447 121.694 120.300 -0.088 0.000 2.181 74 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 74 Y C 1.051 176.912 175.900 -0.065 0.000 1.146 74 Y CA 1.616 59.636 58.100 -0.135 0.000 1.164 74 Y CB -0.400 37.856 38.460 -0.340 0.000 0.982 74 Y HN -0.019 nan 8.280 nan 0.000 0.515 78 N N 2.131 120.719 118.700 -0.186 0.000 2.790 78 N HA 0.036 4.776 4.740 -0.000 0.000 0.256 78 N C -0.818 174.712 175.510 0.033 0.000 1.409 78 N CA -0.264 52.690 53.050 -0.160 0.000 0.799 78 N CB 1.791 40.026 38.487 -0.420 0.000 1.170 78 N HN 0.183 nan 8.380 nan 0.000 0.507 79 Q N 0.375 120.199 119.800 0.040 0.000 2.304 79 Q HA -0.039 4.300 4.340 -0.000 0.000 0.315 79 Q C 1.034 177.116 176.000 0.137 0.000 1.075 79 Q CA 1.777 57.633 55.803 0.088 0.000 0.988 79 Q CB 0.340 29.109 28.738 0.052 0.000 1.146 79 Q HN 0.873 nan 8.270 nan 0.000 0.383 80 G N 4.358 113.256 108.800 0.162 0.000 2.175 80 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 80 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 80 G C 0.355 175.376 174.900 0.203 0.000 0.982 80 G CA 0.284 45.473 45.100 0.148 0.000 0.641 80 G HN 0.663 nan 8.290 nan 0.000 0.527 81 F N 1.316 121.340 119.950 0.124 0.000 2.161 81 F HA 0.068 4.595 4.527 -0.000 0.000 0.300 81 F C 2.490 178.368 175.800 0.132 0.000 1.089 81 F CA 2.162 60.258 58.000 0.161 0.000 1.282 81 F CB -0.268 38.897 39.000 0.275 0.000 1.010 81 F HN 0.230 nan 8.300 nan 0.000 0.485 82 L N -0.336 120.957 121.223 0.118 0.000 2.187 82 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 82 L C 1.452 178.289 176.870 -0.056 0.000 1.100 82 L CA 1.416 56.264 54.840 0.013 0.000 0.765 82 L CB -0.641 41.486 42.059 0.114 0.000 0.904 82 L HN 0.133 nan 8.230 nan 0.000 0.437 83 D N -0.427 119.956 120.400 -0.029 0.000 2.339 83 D HA -0.016 4.624 4.640 -0.000 0.000 0.217 83 D C 0.824 177.087 176.300 -0.061 0.000 1.050 83 D CA 0.137 54.118 54.000 -0.033 0.000 0.856 83 D CB 0.283 41.083 40.800 0.001 0.000 0.922 83 D HN 0.224 nan 8.370 nan 0.000 0.518 84 K N 2.061 122.389 120.400 -0.119 0.000 2.451 84 K HA -0.009 4.311 4.320 -0.000 0.000 0.280 84 K C -0.161 176.372 176.600 -0.111 0.000 1.020 84 K CA 0.153 56.376 56.287 -0.108 0.000 1.008 84 K CB 0.558 32.964 32.500 -0.157 0.000 0.917 84 K HN -0.226 nan 8.250 nan 0.000 0.478 85 K N 4.973 125.339 120.400 -0.057 0.000 2.276 85 K HA 0.263 4.583 4.320 -0.000 0.000 0.285 85 K C -0.428 176.146 176.600 -0.044 0.000 1.062 85 K CA -0.574 55.684 56.287 -0.048 0.000 0.918 85 K CB 0.834 33.318 32.500 -0.026 0.000 1.055 85 K HN 0.416 nan 8.250 nan 0.000 0.477 86 I N 5.298 125.838 120.570 -0.051 0.000 2.389 86 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 86 I C -2.390 173.711 176.117 -0.026 0.000 0.999 86 I CA -3.265 58.011 61.300 -0.040 0.000 1.129 86 I CB 1.179 39.146 38.000 -0.056 0.000 1.288 86 I HN 0.284 nan 8.210 nan 0.000 0.444 87 P HA 0.258 nan 4.420 nan 0.000 0.276 87 P C -0.594 176.699 177.300 -0.011 0.000 1.230 87 P CA -0.242 62.852 63.100 -0.011 0.000 0.776 87 P CB 0.680 32.377 31.700 -0.005 0.000 0.888 88 I N 3.240 123.803 120.570 -0.011 0.000 2.312 88 I HA 0.291 4.460 4.170 -0.000 0.000 0.290 88 I C 0.384 176.497 176.117 -0.007 0.000 1.008 88 I CA -0.320 60.974 61.300 -0.010 0.000 1.226 88 I CB 0.179 38.170 38.000 -0.014 0.000 1.371 88 I HN 0.333 nan 8.210 nan 0.000 0.468 89 N N 4.731 123.429 118.700 -0.004 0.000 2.384 89 N HA 0.269 5.008 4.740 -0.000 0.000 0.301 89 N C 0.864 176.374 175.510 -0.001 0.000 1.133 89 N CA -0.758 52.291 53.050 -0.002 0.000 0.853 89 N CB 1.514 40.002 38.487 0.001 0.000 1.241 89 N HN 0.343 nan 8.380 nan 0.000 0.502 90 Q N 0.969 120.769 119.800 -0.000 0.000 2.197 90 Q HA -0.188 4.151 4.340 -0.000 0.000 0.207 90 Q C 0.935 176.937 176.000 0.004 0.000 0.984 90 Q CA 1.503 57.306 55.803 0.001 0.000 0.869 90 Q CB -0.297 28.441 28.738 0.001 0.000 0.906 90 Q HN 0.760 nan 8.270 nan 0.000 0.426 91 D N -0.257 120.146 120.400 0.005 0.000 2.310 91 D HA -0.159 4.480 4.640 -0.000 0.000 0.212 91 D C 0.859 177.165 176.300 0.010 0.000 0.965 91 D CA 0.729 54.733 54.000 0.007 0.000 0.879 91 D CB -0.212 40.592 40.800 0.007 0.000 0.921 91 D HN 0.146 nan 8.370 nan 0.000 0.510 92 D N 0.006 120.410 120.400 0.008 0.000 2.194 92 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 92 D C 2.011 178.319 176.300 0.013 0.000 0.964 92 D CA 0.391 54.397 54.000 0.010 0.000 0.846 92 D CB 0.198 41.001 40.800 0.006 0.000 0.962 92 D HN 0.246 nan 8.370 nan 0.000 0.490 93 I N 0.704 121.279 120.570 0.009 0.000 2.277 93 I HA 0.005 4.175 4.170 -0.000 0.000 0.243 93 I C 2.027 178.154 176.117 0.017 0.000 1.094 93 I CA 1.018 62.324 61.300 0.010 0.000 1.393 93 I CB -0.905 37.096 38.000 0.001 0.000 1.078 93 I HN 0.081 nan 8.210 nan 0.000 0.417 94 G N 0.781 109.590 108.800 0.015 0.000 2.651 94 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.315 94 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.315 94 G C 0.915 175.828 174.900 0.020 0.000 1.258 94 G CA 0.670 45.781 45.100 0.017 0.000 1.002 94 G HN 0.368 nan 8.290 nan 0.000 0.551 95 K N 0.249 120.665 120.400 0.026 0.000 2.437 95 K HA 0.369 4.689 4.320 -0.000 0.000 0.205 95 K C 0.344 176.971 176.600 0.044 0.000 1.026 95 K CA -0.257 56.048 56.287 0.030 0.000 1.153 95 K CB 0.160 32.676 32.500 0.027 0.000 0.863 95 K HN 0.311 nan 8.250 nan 0.000 0.502 96 L N 0.617 121.868 121.223 0.047 0.000 2.313 96 L HA 0.125 4.465 4.340 -0.000 0.000 0.282 96 L C 1.501 178.411 176.870 0.065 0.000 1.092 96 L CA -0.298 54.582 54.840 0.066 0.000 0.831 96 L CB 1.020 43.119 42.059 0.067 0.000 1.159 96 L HN 0.216 nan 8.230 nan 0.000 0.442 97 G N 2.312 111.165 108.800 0.088 0.000 2.494 97 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 97 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 97 G C 0.306 175.281 174.900 0.125 0.000 1.140 97 G CA 0.057 45.211 45.100 0.091 0.000 0.801 97 G HN 0.518 nan 8.290 nan 0.000 0.536 98 Y N 1.115 121.425 120.300 0.017 0.000 2.594 98 Y HA 0.511 5.061 4.550 -0.000 0.000 0.342 98 Y C 0.155 176.056 175.900 0.003 0.000 1.010 98 Y CA -0.773 57.332 58.100 0.008 0.000 1.270 98 Y CB 0.941 39.406 38.460 0.007 0.000 1.125 98 Y HN 0.073 nan 8.280 nan 0.000 0.513 99 A N 7.856 130.480 122.820 -0.325 0.000 3.365 99 A HA 0.318 4.638 4.320 -0.000 0.000 0.258 99 A C -2.176 175.233 177.584 -0.292 0.000 0.964 99 A CA -0.938 50.955 52.037 -0.240 0.000 0.988 99 A CB 0.032 18.972 19.000 -0.100 0.000 1.193 99 A HN 0.578 nan 8.150 nan 0.000 0.508 100 P HA -0.129 nan 4.420 nan 0.000 0.219 100 P C 0.979 178.184 177.300 -0.159 0.000 1.146 100 P CA 1.163 64.069 63.100 -0.324 0.000 0.808 100 P CB 0.351 31.819 31.700 -0.387 0.000 0.779 101 I N -0.370 120.122 120.570 -0.130 0.000 3.039 101 I HA -0.054 4.116 4.170 -0.000 0.000 0.270 101 I C 2.470 178.555 176.117 -0.053 0.000 1.150 101 I CA 1.456 62.721 61.300 -0.060 0.000 1.448 101 I CB -1.501 36.487 38.000 -0.020 0.000 1.197 101 I HN -0.033 nan 8.210 nan 0.000 0.450 102 T N -0.973 113.543 114.554 -0.063 0.000 2.857 102 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 102 T C 2.055 176.731 174.700 -0.040 0.000 1.048 102 T CA 0.893 62.967 62.100 -0.044 0.000 1.139 102 T CB -0.680 68.165 68.868 -0.037 0.000 0.874 102 T HN 0.186 nan 8.240 nan 0.000 0.455 103 A N 2.482 125.270 122.820 -0.053 0.000 1.908 103 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 103 A C 2.404 179.968 177.584 -0.033 0.000 1.181 103 A CA 1.870 53.882 52.037 -0.042 0.000 0.627 103 A CB -0.728 18.241 19.000 -0.052 0.000 0.818 103 A HN 0.593 nan 8.150 nan 0.000 0.445 104 K N -0.300 120.078 120.400 -0.037 0.000 2.152 104 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 104 K C 0.835 177.423 176.600 -0.021 0.000 1.048 104 K CA 1.378 57.649 56.287 -0.027 0.000 0.933 104 K CB -0.146 32.338 32.500 -0.027 0.000 0.721 104 K HN 0.425 nan 8.250 nan 0.000 0.447 105 N N 0.688 119.375 118.700 -0.022 0.000 2.235 105 N HA 0.038 4.777 4.740 -0.000 0.000 0.209 105 N C -0.628 174.873 175.510 -0.015 0.000 1.122 105 N CA 0.057 53.096 53.050 -0.018 0.000 0.845 105 N CB 0.686 39.161 38.487 -0.018 0.000 1.004 105 N HN -0.110 nan 8.380 nan 0.000 0.499 106 V N 0.611 120.516 119.914 -0.015 0.000 2.617 106 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 106 V C 1.531 177.620 176.094 -0.009 0.000 1.040 106 V CA 1.130 63.423 62.300 -0.011 0.000 1.149 106 V CB 0.527 32.344 31.823 -0.010 0.000 0.914 106 V HN 0.605 nan 8.190 nan 0.000 0.487 107 G N 4.018 112.814 108.800 -0.008 0.000 2.199 107 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 107 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 107 G C 0.234 175.130 174.900 -0.007 0.000 0.982 107 G CA 0.466 45.562 45.100 -0.006 0.000 0.632 107 G HN 0.626 nan 8.290 nan 0.000 0.529 108 K N -0.259 120.136 120.400 -0.009 0.000 2.307 108 K HA 0.750 5.069 4.320 -0.000 0.000 0.239 108 K C 0.091 176.683 176.600 -0.013 0.000 1.083 108 K CA -0.118 56.163 56.287 -0.011 0.000 0.913 108 K CB 1.188 33.681 32.500 -0.012 0.000 1.322 108 K HN 0.329 nan 8.250 nan 0.000 0.514 109 T N -1.207 113.339 114.554 -0.015 0.000 2.887 109 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 109 T C -0.616 174.070 174.700 -0.023 0.000 1.021 109 T CA -0.918 61.170 62.100 -0.019 0.000 1.000 109 T CB 0.612 69.469 68.868 -0.018 0.000 1.034 109 T HN 0.306 nan 8.240 nan 0.000 0.467 110 L N 2.560 123.765 121.223 -0.030 0.000 2.354 110 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 110 L C 0.918 177.758 176.870 -0.050 0.000 1.005 110 L CA -1.183 53.637 54.840 -0.034 0.000 0.819 110 L CB 2.533 44.573 42.059 -0.030 0.000 1.311 110 L HN 1.019 nan 8.230 nan 0.000 0.423 111 T N -1.810 112.713 114.554 -0.051 0.000 2.868 111 T HA 0.214 4.564 4.350 -0.000 0.000 0.292 111 T C 1.479 176.119 174.700 -0.100 0.000 1.028 111 T CA -0.742 61.312 62.100 -0.076 0.000 1.059 111 T CB 1.012 69.846 68.868 -0.056 0.000 0.991 111 T HN 0.339 nan 8.240 nan 0.000 0.531 112 I N 1.180 121.644 120.570 -0.177 0.000 2.194 112 I HA -0.178 3.991 4.170 -0.000 0.000 0.246 112 I C 2.774 178.835 176.117 -0.093 0.000 1.093 112 I CA 1.553 62.720 61.300 -0.221 0.000 1.355 112 I CB -1.627 36.067 38.000 -0.510 0.000 1.046 112 I HN 0.881 nan 8.210 nan 0.000 0.413 113 S N 0.114 115.794 115.700 -0.034 0.000 2.368 113 S HA -0.227 4.242 4.470 -0.000 0.000 0.225 113 S C 1.958 176.584 174.600 0.043 0.000 1.030 113 S CA 1.425 59.669 58.200 0.074 0.000 0.999 113 S CB -0.045 63.213 63.200 0.097 0.000 0.844 113 S HN 0.488 nan 8.310 nan 0.000 0.459 114 Q N 0.165 119.970 119.800 0.007 0.000 2.084 114 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 114 Q C 2.271 178.277 176.000 0.009 0.000 0.978 114 Q CA 1.522 57.335 55.803 0.017 0.000 0.844 114 Q CB -0.300 28.436 28.738 -0.004 0.000 0.898 114 Q HN 0.514 nan 8.270 nan 0.000 0.426 115 L N 0.681 121.881 121.223 -0.038 0.000 2.083 115 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 115 L C 2.025 178.828 176.870 -0.111 0.000 1.083 115 L CA 0.638 55.441 54.840 -0.062 0.000 0.752 115 L CB -0.438 41.581 42.059 -0.067 0.000 0.899 115 L HN 0.252 nan 8.230 nan 0.000 0.433 116 N N -0.385 118.220 118.700 -0.158 0.000 2.043 116 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 116 N C 1.756 176.957 175.510 -0.515 0.000 1.037 116 N CA 1.538 54.388 53.050 -0.334 0.000 0.851 116 N CB -0.505 37.725 38.487 -0.429 0.000 1.027 116 N HN 0.350 nan 8.380 nan 0.000 0.422 117 Y N 1.431 121.369 120.300 -0.603 0.000 2.128 117 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 117 Y C 2.305 178.073 175.900 -0.220 0.000 1.154 117 Y CA 2.099 59.946 58.100 -0.422 0.000 1.149 117 Y CB -0.426 37.930 38.460 -0.174 0.000 0.976 117 Y HN 0.099 nan 8.280 nan 0.000 0.505 118 A N 0.760 123.483 122.820 -0.161 0.000 1.892 118 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 118 A C 2.421 179.883 177.584 -0.203 0.000 1.188 118 A CA 2.387 54.315 52.037 -0.181 0.000 0.631 118 A CB -1.693 17.263 19.000 -0.073 0.000 0.822 118 A HN 0.678 nan 8.150 nan 0.000 0.447 119 A N -0.237 122.472 122.820 -0.184 0.000 1.908 119 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 119 A C 1.990 179.462 177.584 -0.186 0.000 1.181 119 A CA 1.740 53.677 52.037 -0.166 0.000 0.627 119 A CB -0.532 18.369 19.000 -0.164 0.000 0.818 119 A HN 0.444 nan 8.150 nan 0.000 0.445 120 I N -0.744 119.680 120.570 -0.245 0.000 2.493 120 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 120 I C 1.598 177.595 176.117 -0.200 0.000 1.160 120 I CA 1.052 62.230 61.300 -0.203 0.000 1.445 120 I CB -1.054 36.815 38.000 -0.218 0.000 1.086 120 I HN 0.177 nan 8.210 nan 0.000 0.433 121 L N 0.140 121.193 121.223 -0.282 0.000 2.627 121 L HA 0.086 4.425 4.340 -0.000 0.000 0.233 121 L C 1.412 178.285 176.870 0.005 0.000 1.144 121 L CA 0.469 55.197 54.840 -0.185 0.000 0.892 121 L CB -0.815 41.067 42.059 -0.294 0.000 1.039 121 L HN 0.181 nan 8.230 nan 0.000 0.442 122 S N -0.697 114.992 115.700 -0.018 0.000 3.315 122 S HA -0.206 4.264 4.470 -0.000 0.000 0.283 122 S C 0.504 175.223 174.600 0.199 0.000 1.279 122 S CA 0.608 58.842 58.200 0.056 0.000 0.984 122 S CB -1.339 61.871 63.200 0.016 0.000 1.184 122 S HN 0.655 nan 8.310 nan 0.000 0.653 123 D N 1.309 121.770 120.400 0.102 0.000 2.451 123 D HA 0.209 4.849 4.640 -0.000 0.000 0.254 123 D C 1.126 177.461 176.300 0.058 0.000 1.204 123 D CA 0.782 54.810 54.000 0.046 0.000 0.896 123 D CB 0.841 41.604 40.800 -0.063 0.000 1.136 123 D HN 0.374 nan 8.370 nan 0.000 0.499 124 S N 4.786 120.551 115.700 0.109 0.000 2.355 124 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 124 S C -0.979 173.664 174.600 0.072 0.000 1.031 124 S CA 0.664 58.928 58.200 0.106 0.000 0.993 124 S CB -0.493 62.788 63.200 0.135 0.000 0.859 124 S HN 0.559 nan 8.310 nan 0.000 0.453 125 P HA -0.028 nan 4.420 nan 0.000 0.216 125 P C 1.421 178.731 177.300 0.017 0.000 1.150 125 P CA 1.419 64.536 63.100 0.028 0.000 0.837 125 P CB -0.134 31.571 31.700 0.009 0.000 0.786 126 A N -0.630 122.189 122.820 -0.002 0.000 1.933 126 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 126 A C 2.320 179.898 177.584 -0.010 0.000 1.175 126 A CA 2.197 54.223 52.037 -0.018 0.000 0.628 126 A CB -1.524 17.449 19.000 -0.044 0.000 0.814 126 A HN 0.143 nan 8.150 nan 0.000 0.444 127 S N 0.685 116.387 115.700 0.005 0.000 2.356 127 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 127 S C 1.866 176.519 174.600 0.089 0.000 1.032 127 S CA 1.445 59.659 58.200 0.023 0.000 1.005 127 S CB -0.482 62.742 63.200 0.041 0.000 0.867 127 S HN 0.674 nan 8.310 nan 0.000 0.449 128 N N 1.595 120.353 118.700 0.096 0.000 2.120 128 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 128 N C 1.597 177.139 175.510 0.053 0.000 1.024 128 N CA 0.882 53.983 53.050 0.086 0.000 0.852 128 N CB -0.496 38.033 38.487 0.071 0.000 1.003 128 N HN 0.375 nan 8.380 nan 0.000 0.424 129 I N 0.563 121.153 120.570 0.033 0.000 2.226 129 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 129 I C 1.906 178.033 176.117 0.016 0.000 1.100 129 I CA 0.894 62.204 61.300 0.016 0.000 1.374 129 I CB -0.190 37.810 38.000 0.000 0.000 1.057 129 I HN 0.087 nan 8.210 nan 0.000 0.413 130 L N -0.318 120.915 121.223 0.016 0.000 2.056 130 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 130 L C 2.580 179.467 176.870 0.028 0.000 1.078 130 L CA 0.887 55.739 54.840 0.019 0.000 0.749 130 L CB -0.595 41.469 42.059 0.008 0.000 0.901 130 L HN 0.067 nan 8.230 nan 0.000 0.433 131 V N -0.043 119.902 119.914 0.051 0.000 2.252 131 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 131 V C 2.712 178.817 176.094 0.019 0.000 1.056 131 V CA 2.121 64.454 62.300 0.054 0.000 1.022 131 V CB -0.669 31.207 31.823 0.088 0.000 0.641 131 V HN 0.463 nan 8.190 nan 0.000 0.445 132 R N -0.113 120.399 120.500 0.021 0.000 2.080 132 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 132 R C 2.311 178.609 176.300 -0.003 0.000 1.137 132 R CA 1.847 57.953 56.100 0.010 0.000 0.943 132 R CB -0.241 30.068 30.300 0.016 0.000 0.846 132 R HN 0.508 nan 8.270 nan 0.000 0.431 133 E N 0.626 120.831 120.200 0.008 0.000 2.265 133 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 133 E C 1.851 178.387 176.600 -0.108 0.000 0.996 133 E CA 0.603 57.019 56.400 0.026 0.000 0.832 133 E CB -0.163 29.602 29.700 0.108 0.000 0.756 133 E HN 0.278 nan 8.360 nan 0.000 0.491 134 L N -0.265 120.870 121.223 -0.146 0.000 2.376 134 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 134 L C 1.360 178.092 176.870 -0.230 0.000 1.133 134 L CA 1.684 56.334 54.840 -0.316 0.000 0.816 134 L CB 0.063 42.030 42.059 -0.154 0.000 0.933 134 L HN 0.269 nan 8.230 nan 0.000 0.449 135 G N -2.182 106.551 108.800 -0.111 0.000 2.184 135 G HA2 0.107 4.067 3.960 -0.000 0.000 0.206 135 G HA3 0.107 4.067 3.960 -0.000 0.000 0.206 135 G C 0.797 175.688 174.900 -0.016 0.000 0.995 135 G CA -0.239 44.834 45.100 -0.045 0.000 0.651 135 G HN 1.262 nan 8.290 nan 0.000 0.511 136 G N -1.488 107.304 108.800 -0.014 0.000 2.479 136 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 136 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 136 G C 0.689 175.597 174.900 0.013 0.000 1.295 136 G CA -0.072 45.030 45.100 0.003 0.000 0.922 136 G HN 1.008 nan 8.290 nan 0.000 0.582 137 L N 0.146 121.377 121.223 0.013 0.000 2.079 137 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 137 L C 3.213 180.094 176.870 0.019 0.000 1.081 137 L CA 2.269 57.117 54.840 0.014 0.000 0.752 137 L CB -0.378 41.677 42.059 -0.006 0.000 0.896 137 L HN 0.714 nan 8.230 nan 0.000 0.433 138 Q N -0.230 119.579 119.800 0.014 0.000 2.096 138 Q HA -0.219 4.120 4.340 -0.000 0.000 0.204 138 Q C 2.010 178.029 176.000 0.031 0.000 0.982 138 Q CA 1.613 57.426 55.803 0.017 0.000 0.850 138 Q CB -0.199 28.545 28.738 0.011 0.000 0.901 138 Q HN 0.562 nan 8.270 nan 0.000 0.422 139 N N 0.696 119.415 118.700 0.032 0.000 2.188 139 N HA -0.131 4.608 4.740 -0.000 0.000 0.184 139 N C 1.709 177.269 175.510 0.084 0.000 1.018 139 N CA 0.600 53.679 53.050 0.047 0.000 0.858 139 N CB -0.342 38.161 38.487 0.028 0.000 0.989 139 N HN 0.127 nan 8.380 nan 0.000 0.426 140 L N 1.537 122.806 121.223 0.076 0.000 2.017 140 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 140 L C 1.336 178.293 176.870 0.145 0.000 1.073 140 L CA 1.758 56.670 54.840 0.121 0.000 0.745 140 L CB -1.003 41.120 42.059 0.107 0.000 0.894 140 L HN 0.134 nan 8.230 nan 0.000 0.432 141 N N -0.875 117.876 118.700 0.085 0.000 2.166 141 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 141 N C 1.705 177.250 175.510 0.058 0.000 1.019 141 N CA 1.273 54.359 53.050 0.060 0.000 0.856 141 N CB -0.101 38.402 38.487 0.027 0.000 0.993 141 N HN 0.355 nan 8.380 nan 0.000 0.426 142 K N 0.110 120.551 120.400 0.068 0.000 2.063 142 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 142 K C 1.685 178.333 176.600 0.080 0.000 1.048 142 K CA 1.093 57.415 56.287 0.058 0.000 0.928 142 K CB -0.202 32.331 32.500 0.055 0.000 0.713 142 K HN 0.158 nan 8.250 nan 0.000 0.442 143 F N 1.583 121.532 119.950 -0.002 0.000 2.146 143 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 143 F C 1.771 177.574 175.800 0.005 0.000 1.096 143 F CA 1.136 59.137 58.000 0.002 0.000 1.275 143 F CB -0.109 38.900 39.000 0.015 0.000 1.008 143 F HN -0.098 nan 8.300 nan 0.000 0.480 144 I N 0.442 121.003 120.570 -0.014 0.000 2.163 144 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 144 I C 2.356 178.380 176.117 -0.155 0.000 1.085 144 I CA 1.626 62.864 61.300 -0.104 0.000 1.347 144 I CB -0.527 37.478 38.000 0.009 0.000 1.044 144 I HN 0.097 nan 8.210 nan 0.000 0.408 145 K N 0.659 121.002 120.400 -0.095 0.000 2.097 145 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 145 K C 2.170 178.691 176.600 -0.131 0.000 1.049 145 K CA 1.274 57.510 56.287 -0.086 0.000 0.933 145 K CB -0.186 32.287 32.500 -0.045 0.000 0.717 145 K HN 0.209 nan 8.250 nan 0.000 0.442 146 K N 1.312 121.599 120.400 -0.189 0.000 2.152 146 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 146 K C 1.764 178.204 176.600 -0.267 0.000 1.048 146 K CA 0.997 57.157 56.287 -0.212 0.000 0.933 146 K CB -0.020 32.346 32.500 -0.223 0.000 0.721 146 K HN 0.105 nan 8.250 nan 0.000 0.447 147 L N -0.327 120.666 121.223 -0.383 0.000 2.551 147 L HA -0.002 4.338 4.340 -0.000 0.000 0.228 147 L C 1.209 178.000 176.870 -0.131 0.000 1.153 147 L CA 0.738 55.411 54.840 -0.278 0.000 0.851 147 L CB -0.138 41.741 42.059 -0.300 0.000 0.959 147 L HN 0.589 nan 8.230 nan 0.000 0.451 148 G N -0.198 108.535 108.800 -0.113 0.000 2.141 148 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 148 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 148 G C 0.006 174.874 174.900 -0.053 0.000 0.982 148 G CA 0.167 45.228 45.100 -0.064 0.000 0.662 148 G HN 0.366 nan 8.290 nan 0.000 0.527 149 D N 0.357 120.719 120.400 -0.064 0.000 2.380 149 D HA 0.393 5.033 4.640 -0.000 0.000 0.230 149 D C 0.933 177.214 176.300 -0.033 0.000 1.154 149 D CA -0.515 53.459 54.000 -0.043 0.000 0.859 149 D CB -0.167 40.609 40.800 -0.039 0.000 1.045 149 D HN 0.310 nan 8.370 nan 0.000 0.495 150 N N 2.470 121.156 118.700 -0.023 0.000 2.214 150 N HA 0.093 4.832 4.740 -0.000 0.000 0.214 150 N C 0.096 175.614 175.510 0.012 0.000 1.132 150 N CA -0.227 52.817 53.050 -0.010 0.000 0.856 150 N CB 0.923 39.403 38.487 -0.012 0.000 1.020 150 N HN 0.310 nan 8.380 nan 0.000 0.509 151 D N -0.467 119.944 120.400 0.017 0.000 2.422 151 D HA 0.034 4.673 4.640 -0.000 0.000 0.218 151 D C 0.031 176.383 176.300 0.086 0.000 1.047 151 D CA 0.662 54.703 54.000 0.068 0.000 0.885 151 D CB 0.331 41.129 40.800 -0.004 0.000 1.035 151 D HN 0.015 nan 8.370 nan 0.000 0.502 152 T N 2.701 117.277 114.554 0.036 0.000 2.814 152 T HA 0.265 4.614 4.350 -0.000 0.000 0.297 152 T C 0.350 175.068 174.700 0.030 0.000 0.956 152 T CA 0.060 62.184 62.100 0.039 0.000 1.123 152 T CB 1.058 69.936 68.868 0.018 0.000 0.902 152 T HN -0.061 nan 8.240 nan 0.000 0.528 153 I N 5.017 125.605 120.570 0.029 0.000 2.468 153 I HA 0.416 4.585 4.170 -0.000 0.000 0.284 153 I C -0.310 175.794 176.117 -0.020 0.000 1.038 153 I CA -0.534 60.767 61.300 0.002 0.000 1.083 153 I CB 1.280 39.277 38.000 -0.006 0.000 1.223 153 I HN 0.567 nan 8.210 nan 0.000 0.443 154 I N 5.713 126.263 120.570 -0.034 0.000 2.378 154 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 154 I C 0.867 176.938 176.117 -0.076 0.000 0.992 154 I CA -0.146 61.106 61.300 -0.080 0.000 1.154 154 I CB 2.239 40.183 38.000 -0.093 0.000 1.315 154 I HN 0.633 nan 8.210 nan 0.000 0.448 155 T N 1.334 115.834 114.554 -0.091 0.000 3.111 155 T HA 0.659 5.008 4.350 -0.000 0.000 0.284 155 T C 0.018 174.675 174.700 -0.073 0.000 0.983 155 T CA -0.283 61.778 62.100 -0.065 0.000 0.900 155 T CB 0.525 69.366 68.868 -0.046 0.000 1.132 155 T HN 0.638 nan 8.240 nan 0.000 0.531 156 A N 1.378 124.127 122.820 -0.120 0.000 2.601 156 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 156 A C -1.424 176.037 177.584 -0.205 0.000 1.075 156 A CA -0.755 51.216 52.037 -0.110 0.000 0.671 156 A CB 1.095 20.055 19.000 -0.066 0.000 1.277 156 A HN 0.322 nan 8.150 nan 0.000 0.417 157 D N 0.087 120.407 120.400 -0.133 0.000 2.541 157 D HA 0.436 5.076 4.640 -0.000 0.000 0.276 157 D C -0.377 175.894 176.300 -0.048 0.000 1.190 157 D CA -0.494 53.425 54.000 -0.135 0.000 1.095 157 D CB -0.053 40.759 40.800 0.020 0.000 1.173 157 D HN 0.372 nan 8.370 nan 0.000 0.604 158 E N 0.363 120.607 120.200 0.075 0.000 2.316 158 E HA 0.150 4.500 4.350 -0.000 0.000 0.275 158 E C -1.533 175.120 176.600 0.089 0.000 1.029 158 E CA -1.269 55.198 56.400 0.111 0.000 0.871 158 E CB 1.147 30.946 29.700 0.165 0.000 1.022 158 E HN 0.393 nan 8.360 nan 0.000 0.418 159 P HA 0.096 nan 4.420 nan 0.000 0.275 159 P C 0.865 178.280 177.300 0.191 0.000 1.310 159 P CA 0.144 63.331 63.100 0.145 0.000 0.904 159 P CB 0.470 32.283 31.700 0.188 0.000 1.381 160 E N 0.794 121.083 120.200 0.149 0.000 2.160 160 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 160 E C 1.802 178.491 176.600 0.147 0.000 0.991 160 E CA 0.561 57.077 56.400 0.193 0.000 0.810 160 E CB -0.439 29.306 29.700 0.075 0.000 0.742 160 E HN 0.154 nan 8.360 nan 0.000 0.466 161 I N 1.244 121.810 120.570 -0.006 0.000 2.530 161 I HA -0.273 3.897 4.170 -0.000 0.000 0.257 161 I C 1.120 177.187 176.117 -0.082 0.000 1.179 161 I CA 1.000 62.234 61.300 -0.111 0.000 1.440 161 I CB -0.099 37.700 38.000 -0.335 0.000 1.087 161 I HN 0.145 nan 8.210 nan 0.000 0.440 162 N N 0.060 118.694 118.700 -0.110 0.000 2.550 162 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 162 N C -0.589 174.630 175.510 -0.485 0.000 1.110 162 N CA 0.672 53.530 53.050 -0.319 0.000 0.912 162 N CB -0.058 38.131 38.487 -0.496 0.000 0.968 162 N HN 0.363 nan 8.380 nan 0.000 0.448 163 Y N 0.180 120.498 120.300 0.030 0.000 2.331 163 Y HA 0.309 4.859 4.550 -0.000 0.000 0.338 163 Y C 0.959 176.882 175.900 0.040 0.000 0.976 163 Y CA -0.870 57.262 58.100 0.054 0.000 1.137 163 Y CB 1.360 39.843 38.460 0.038 0.000 1.172 163 Y HN -0.171 nan 8.280 nan 0.000 0.478 164 T N -0.108 114.552 114.554 0.177 0.000 2.864 164 T HA 0.655 5.005 4.350 -0.000 0.000 0.289 164 T C -0.934 173.780 174.700 0.023 0.000 1.082 164 T CA -1.111 61.015 62.100 0.044 0.000 1.009 164 T CB 2.178 71.010 68.868 -0.060 0.000 1.234 164 T HN 0.360 nan 8.240 nan 0.000 0.526 165 Q N 0.077 119.815 119.800 -0.103 0.000 2.394 165 Q HA 0.386 4.726 4.340 -0.000 0.000 0.273 165 Q C -2.244 173.558 176.000 -0.331 0.000 1.089 165 Q CA -2.343 53.362 55.803 -0.162 0.000 0.812 165 Q CB 1.854 30.549 28.738 -0.072 0.000 1.353 165 Q HN 0.371 nan 8.270 nan 0.000 0.438 166 P HA -0.154 nan 4.420 nan 0.000 0.216 166 P C 0.465 177.511 177.300 -0.423 0.000 1.153 166 P CA 1.579 64.342 63.100 -0.563 0.000 0.858 166 P CB 0.298 31.598 31.700 -0.668 0.000 0.789 167 H N -2.380 116.591 119.070 -0.164 0.000 2.520 167 H HA 0.328 4.883 4.556 -0.000 0.000 0.284 167 H C 0.339 175.567 175.328 -0.166 0.000 1.037 167 H CA 0.012 55.965 56.048 -0.158 0.000 1.168 167 H CB 0.057 29.753 29.762 -0.111 0.000 1.497 167 H HN 0.051 nan 8.280 nan 0.000 0.547 168 S N 0.786 116.434 115.700 -0.087 0.000 2.472 168 S HA 0.197 4.667 4.470 -0.000 0.000 0.303 168 S C 0.798 175.304 174.600 -0.157 0.000 1.099 168 S CA -0.736 57.400 58.200 -0.107 0.000 1.077 168 S CB 0.860 64.013 63.200 -0.078 0.000 1.031 168 S HN 0.175 nan 8.310 nan 0.000 0.487 169 N N 3.376 121.960 118.700 -0.194 0.000 2.461 169 N HA 0.114 4.854 4.740 -0.000 0.000 0.188 169 N C 0.057 175.507 175.510 -0.100 0.000 1.134 169 N CA 0.113 53.032 53.050 -0.218 0.000 0.878 169 N CB -0.172 38.067 38.487 -0.413 0.000 0.972 169 N HN 0.575 nan 8.380 nan 0.000 0.456 170 I N 2.140 122.660 120.570 -0.083 0.000 2.752 170 I HA -0.106 4.064 4.170 -0.000 0.000 0.289 170 I C 0.628 176.722 176.117 -0.038 0.000 1.197 170 I CA 0.469 61.738 61.300 -0.052 0.000 1.432 170 I CB -0.393 37.580 38.000 -0.045 0.000 1.359 170 I HN 0.184 nan 8.210 nan 0.000 0.571 171 N N 3.815 122.496 118.700 -0.033 0.000 2.747 171 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 171 N C -0.253 175.258 175.510 0.001 0.000 1.107 171 N CA 0.933 53.962 53.050 -0.035 0.000 0.707 171 N CB -0.763 37.697 38.487 -0.046 0.000 1.054 171 N HN 0.648 nan 8.380 nan 0.000 0.555 172 K N -0.910 119.510 120.400 0.033 0.000 2.395 172 K HA 0.712 5.032 4.320 -0.000 0.000 0.245 172 K C 0.183 176.859 176.600 0.126 0.000 1.017 172 K CA -0.573 55.769 56.287 0.092 0.000 0.852 172 K CB 2.480 35.043 32.500 0.105 0.000 1.311 172 K HN 0.022 nan 8.250 nan 0.000 0.452 173 T N -0.393 114.243 114.554 0.137 0.000 2.778 173 T HA 0.452 4.802 4.350 -0.000 0.000 0.293 173 T C -1.277 173.429 174.700 0.012 0.000 1.144 173 T CA -0.522 61.622 62.100 0.073 0.000 1.010 173 T CB 1.590 70.497 68.868 0.065 0.000 1.325 173 T HN 0.739 nan 8.240 nan 0.000 0.515 174 T N 0.141 114.641 114.554 -0.090 0.000 2.940 174 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 174 T C -2.171 172.519 174.700 -0.017 0.000 1.033 174 T CA -1.808 60.249 62.100 -0.071 0.000 1.033 174 T CB 1.373 70.094 68.868 -0.244 0.000 1.079 174 T HN 0.273 nan 8.240 nan 0.000 0.496 175 P HA -0.074 nan 4.420 nan 0.000 0.215 175 P C 1.535 178.770 177.300 -0.108 0.000 1.157 175 P CA 1.098 64.182 63.100 -0.026 0.000 0.868 175 P CB 0.119 31.824 31.700 0.008 0.000 0.788 176 K N -0.277 119.929 120.400 -0.324 0.000 2.032 176 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 176 K C 1.997 178.331 176.600 -0.445 0.000 1.048 176 K CA 1.764 57.534 56.287 -0.862 0.000 0.927 176 K CB -0.683 31.339 32.500 -0.796 0.000 0.712 176 K HN -0.044 nan 8.250 nan 0.000 0.441 177 A N 0.958 123.641 122.820 -0.228 0.000 1.873 177 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 177 A C 2.080 179.662 177.584 -0.003 0.000 1.186 177 A CA 1.464 53.436 52.037 -0.109 0.000 0.616 177 A CB -0.533 18.418 19.000 -0.081 0.000 0.823 177 A HN 0.416 nan 8.150 nan 0.000 0.442 178 I N -0.349 120.247 120.570 0.043 0.000 2.546 178 I HA -0.124 4.046 4.170 -0.000 0.000 0.255 178 I C 2.282 178.558 176.117 0.264 0.000 1.163 178 I CA 1.913 63.325 61.300 0.187 0.000 1.457 178 I CB -0.225 37.891 38.000 0.193 0.000 1.092 178 I HN 0.290 nan 8.210 nan 0.000 0.434 179 T N 0.089 114.738 114.554 0.159 0.000 2.851 179 T HA -0.112 4.238 4.350 -0.000 0.000 0.262 179 T C 1.909 176.742 174.700 0.223 0.000 1.043 179 T CA 1.065 63.288 62.100 0.204 0.000 1.140 179 T CB -0.098 68.940 68.868 0.284 0.000 0.872 179 T HN 0.278 nan 8.240 nan 0.000 0.446 180 K N 1.015 121.501 120.400 0.143 0.000 2.113 180 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 180 K C 2.001 178.722 176.600 0.203 0.000 1.047 180 K CA 1.534 57.908 56.287 0.145 0.000 0.928 180 K CB -0.162 32.361 32.500 0.039 0.000 0.716 180 K HN 0.254 nan 8.250 nan 0.000 0.446 181 D N 0.911 121.438 120.400 0.211 0.000 2.097 181 D HA -0.147 4.492 4.640 -0.000 0.000 0.195 181 D C 1.843 178.346 176.300 0.339 0.000 0.989 181 D CA 0.865 55.025 54.000 0.266 0.000 0.827 181 D CB -0.185 40.813 40.800 0.330 0.000 0.966 181 D HN 0.141 nan 8.370 nan 0.000 0.456 182 I N -0.270 120.501 120.570 0.334 0.000 2.315 182 I HA -0.304 3.865 4.170 -0.000 0.000 0.248 182 I C 2.215 178.407 176.117 0.125 0.000 1.117 182 I CA 1.006 62.352 61.300 0.077 0.000 1.404 182 I CB 0.014 37.806 38.000 -0.347 0.000 1.071 182 I HN -0.021 nan 8.210 nan 0.000 0.419 183 Y N 1.628 121.986 120.300 0.097 0.000 2.145 183 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 183 Y C 2.547 178.534 175.900 0.145 0.000 1.145 183 Y CA 2.212 60.410 58.100 0.164 0.000 1.148 183 Y CB -0.212 38.362 38.460 0.190 0.000 0.981 183 Y HN 0.039 nan 8.280 nan 0.000 0.507 184 K N 0.062 120.637 120.400 0.292 0.000 2.097 184 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 184 K C 1.955 178.552 176.600 -0.006 0.000 1.049 184 K CA 1.622 58.011 56.287 0.170 0.000 0.933 184 K CB -0.317 32.268 32.500 0.143 0.000 0.717 184 K HN 0.420 nan 8.250 nan 0.000 0.442 185 L N 0.148 121.317 121.223 -0.090 0.000 2.093 185 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 185 L C 2.490 179.119 176.870 -0.402 0.000 1.085 185 L CA 1.217 55.848 54.840 -0.348 0.000 0.755 185 L CB -0.350 41.262 42.059 -0.746 0.000 0.904 185 L HN 0.296 nan 8.230 nan 0.000 0.435 186 A N -1.222 121.401 122.820 -0.329 0.000 1.984 186 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 186 A C 1.507 178.653 177.584 -0.729 0.000 1.173 186 A CA 0.892 52.644 52.037 -0.475 0.000 0.673 186 A CB -0.097 18.452 19.000 -0.750 0.000 0.830 186 A HN 0.375 nan 8.150 nan 0.000 0.453 187 F N -1.338 118.497 119.950 -0.192 0.000 2.817 187 F HA 0.330 4.857 4.527 -0.000 0.000 0.333 187 F C 1.560 177.309 175.800 -0.086 0.000 1.085 187 F CA -0.483 57.392 58.000 -0.210 0.000 1.170 187 F CB -0.283 38.401 39.000 -0.526 0.000 1.066 187 F HN 0.197 nan 8.300 nan 0.000 0.564 188 G N 0.775 109.627 108.800 0.086 0.000 2.504 188 G HA2 0.170 4.130 3.960 -0.000 0.000 0.257 188 G HA3 0.170 4.130 3.960 -0.000 0.000 0.257 188 G C 0.490 175.439 174.900 0.082 0.000 1.451 188 G CA -0.109 45.062 45.100 0.117 0.000 1.059 188 G HN 0.235 nan 8.290 nan 0.000 0.550 189 N N -0.922 117.821 118.700 0.071 0.000 2.204 189 N HA 0.079 4.819 4.740 -0.000 0.000 0.219 189 N C 1.268 176.805 175.510 0.046 0.000 1.151 189 N CA 0.278 53.362 53.050 0.056 0.000 0.867 189 N CB 0.046 38.565 38.487 0.053 0.000 1.043 189 N HN 0.458 nan 8.380 nan 0.000 0.516 190 I N -2.081 118.517 120.570 0.046 0.000 2.385 190 I HA 0.238 4.408 4.170 -0.000 0.000 0.244 190 I C 0.575 176.734 176.117 0.070 0.000 1.089 190 I CA 0.397 61.734 61.300 0.062 0.000 1.410 190 I CB -0.366 37.670 38.000 0.061 0.000 1.117 190 I HN -0.143 nan 8.210 nan 0.000 0.429 191 L N 2.523 123.782 121.223 0.060 0.000 2.395 191 L HA 0.270 4.610 4.340 -0.000 0.000 0.269 191 L C -0.181 176.721 176.870 0.053 0.000 1.133 191 L CA -0.669 54.197 54.840 0.044 0.000 0.812 191 L CB 0.363 42.454 42.059 0.053 0.000 1.125 191 L HN 0.393 nan 8.230 nan 0.000 0.452 192 D N 1.621 122.061 120.400 0.066 0.000 2.433 192 D HA 0.042 4.681 4.640 -0.000 0.000 0.255 192 D C 0.809 177.178 176.300 0.115 0.000 1.226 192 D CA -0.607 53.445 54.000 0.087 0.000 1.015 192 D CB 0.625 41.474 40.800 0.083 0.000 1.091 192 D HN 0.229 nan 8.370 nan 0.000 0.527 193 K N 0.116 120.568 120.400 0.086 0.000 2.044 193 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 193 K C 1.769 178.403 176.600 0.057 0.000 1.049 193 K CA 1.812 58.139 56.287 0.068 0.000 0.927 193 K CB -0.364 32.165 32.500 0.049 0.000 0.713 193 K HN 0.603 nan 8.250 nan 0.000 0.443 194 K N -0.491 119.944 120.400 0.058 0.000 2.057 194 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 194 K C 1.910 178.452 176.600 -0.096 0.000 1.049 194 K CA 1.793 58.059 56.287 -0.036 0.000 0.931 194 K CB -0.151 32.299 32.500 -0.083 0.000 0.714 194 K HN 0.269 nan 8.250 nan 0.000 0.440 195 H N -0.037 119.042 119.070 0.014 0.000 2.482 195 H HA 0.096 4.652 4.556 -0.000 0.000 0.286 195 H C 1.676 177.029 175.328 0.043 0.000 1.017 195 H CA 0.954 57.020 56.048 0.030 0.000 1.322 195 H CB 0.308 30.100 29.762 0.050 0.000 1.426 195 H HN 0.177 nan 8.280 nan 0.000 0.546 196 K N 0.346 120.828 120.400 0.136 0.000 2.026 196 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 196 K C 1.326 177.970 176.600 0.074 0.000 1.048 196 K CA 1.522 57.864 56.287 0.092 0.000 0.929 196 K CB 0.064 32.589 32.500 0.042 0.000 0.713 196 K HN 0.256 nan 8.250 nan 0.000 0.439 197 D N 0.999 121.410 120.400 0.018 0.000 2.123 197 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 197 D C 1.872 178.107 176.300 -0.109 0.000 0.992 197 D CA 1.025 55.003 54.000 -0.037 0.000 0.833 197 D CB -0.190 40.579 40.800 -0.051 0.000 0.954 197 D HN 0.163 nan 8.370 nan 0.000 0.455 198 I N 0.034 120.514 120.570 -0.151 0.000 2.226 198 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 198 I C 2.187 178.009 176.117 -0.493 0.000 1.100 198 I CA 0.647 61.739 61.300 -0.347 0.000 1.374 198 I CB -0.169 37.634 38.000 -0.328 0.000 1.057 198 I HN -0.089 nan 8.210 nan 0.000 0.413 199 F N 1.545 121.321 119.950 -0.291 0.000 2.102 199 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 199 F C 2.274 178.035 175.800 -0.065 0.000 1.105 199 F CA 1.668 59.602 58.000 -0.110 0.000 1.239 199 F CB -0.260 38.756 39.000 0.027 0.000 0.991 199 F HN -0.093 nan 8.300 nan 0.000 0.474 200 I N 0.083 120.629 120.570 -0.041 0.000 2.286 200 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 200 I C 2.372 178.402 176.117 -0.146 0.000 1.115 200 I CA 1.478 62.737 61.300 -0.068 0.000 1.392 200 I CB -0.447 37.564 38.000 0.019 0.000 1.065 200 I HN 0.079 nan 8.210 nan 0.000 0.418 201 K N 0.644 120.932 120.400 -0.186 0.000 2.026 201 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 201 K C 2.030 178.620 176.600 -0.016 0.000 1.048 201 K CA 1.800 57.998 56.287 -0.148 0.000 0.929 201 K CB -0.495 31.892 32.500 -0.189 0.000 0.713 201 K HN 0.135 nan 8.250 nan 0.000 0.439 202 Y N 0.956 121.232 120.300 -0.040 0.000 2.081 202 Y HA -0.210 4.340 4.550 -0.000 0.000 0.280 202 Y C 2.135 177.989 175.900 -0.076 0.000 1.163 202 Y CA 1.280 59.383 58.100 0.005 0.000 1.135 202 Y CB -0.881 37.545 38.460 -0.055 0.000 0.970 202 Y HN 0.001 nan 8.280 nan 0.000 0.498 203 L N -0.461 120.734 121.223 -0.046 0.000 2.046 203 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 203 L C 2.311 179.183 176.870 0.005 0.000 1.077 203 L CA 1.538 56.321 54.840 -0.095 0.000 0.747 203 L CB -0.625 41.317 42.059 -0.196 0.000 0.896 203 L HN 0.293 nan 8.230 nan 0.000 0.432 204 Q N -0.596 119.209 119.800 0.008 0.000 2.369 204 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 204 Q C 1.023 177.050 176.000 0.043 0.000 0.963 204 Q CA 0.822 56.631 55.803 0.010 0.000 0.894 204 Q CB 0.098 28.777 28.738 -0.099 0.000 0.965 204 Q HN 0.472 nan 8.270 nan 0.000 0.475 205 D N 0.020 120.478 120.400 0.096 0.000 2.354 205 D HA -0.023 4.616 4.640 -0.000 0.000 0.209 205 D C 0.311 176.680 176.300 0.115 0.000 1.015 205 D CA 0.098 54.201 54.000 0.172 0.000 0.867 205 D CB -0.146 40.896 40.800 0.403 0.000 0.933 205 D HN 0.226 nan 8.370 nan 0.000 0.520 206 N N 1.599 120.320 118.700 0.035 0.000 2.374 206 N HA -0.090 4.650 4.740 -0.000 0.000 0.241 206 N C 0.386 175.904 175.510 0.012 0.000 1.262 206 N CA 0.329 53.363 53.050 -0.026 0.000 0.880 206 N CB 0.474 38.942 38.487 -0.032 0.000 1.105 206 N HN -0.034 nan 8.380 nan 0.000 0.438 207 N N -0.229 118.472 118.700 0.003 0.000 2.184 207 N HA -0.041 4.699 4.740 -0.000 0.000 0.234 207 N C 0.339 175.867 175.510 0.030 0.000 1.282 207 N CA -0.146 52.922 53.050 0.030 0.000 0.877 207 N CB 0.019 38.532 38.487 0.044 0.000 1.184 207 N HN 0.529 nan 8.380 nan 0.000 0.510 208 T N -4.694 109.868 114.554 0.013 0.000 3.086 208 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 208 T C 1.304 176.005 174.700 0.001 0.000 1.074 208 T CA 0.437 62.536 62.100 -0.002 0.000 0.988 208 T CB -0.096 68.751 68.868 -0.035 0.000 0.988 208 T HN 0.180 nan 8.240 nan 0.000 0.530 209 G N 0.110 108.923 108.800 0.021 0.000 3.393 209 G HA2 0.523 4.483 3.960 -0.000 0.000 0.255 209 G HA3 0.523 4.483 3.960 -0.000 0.000 0.255 209 G C 1.377 176.314 174.900 0.061 0.000 1.097 209 G CA 0.223 45.343 45.100 0.033 0.000 0.780 209 G HN 0.531 nan 8.290 nan 0.000 0.540 210 A N 1.422 124.282 122.820 0.068 0.000 1.948 210 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 210 A C 1.801 179.489 177.584 0.173 0.000 1.177 210 A CA 1.582 53.684 52.037 0.108 0.000 0.636 210 A CB -0.294 18.763 19.000 0.095 0.000 0.815 210 A HN 0.400 nan 8.150 nan 0.000 0.449 211 N N -1.523 117.233 118.700 0.093 0.000 2.276 211 N HA 0.163 4.903 4.740 -0.000 0.000 0.212 211 N C 1.024 176.493 175.510 -0.068 0.000 1.127 211 N CA -0.124 52.931 53.050 0.008 0.000 0.834 211 N CB 0.376 38.800 38.487 -0.106 0.000 1.014 211 N HN 0.462 nan 8.380 nan 0.000 0.491 212 R N -0.279 120.241 120.500 0.033 0.000 2.618 212 R HA 0.401 4.741 4.340 -0.000 0.000 0.108 212 R C 1.256 177.609 176.300 0.087 0.000 1.220 212 R CA -0.706 55.403 56.100 0.015 0.000 1.020 212 R CB -0.341 29.958 30.300 -0.002 0.000 0.950 212 R HN -0.071 nan 8.270 nan 0.000 0.397 213 I N 1.700 122.314 120.570 0.074 0.000 2.145 213 I HA -0.327 3.843 4.170 -0.000 0.000 0.244 213 I C 2.519 178.713 176.117 0.128 0.000 1.075 213 I CA 1.842 63.199 61.300 0.095 0.000 1.332 213 I CB -0.403 37.647 38.000 0.083 0.000 1.033 213 I HN 0.587 nan 8.210 nan 0.000 0.410 214 A N 0.063 122.961 122.820 0.131 0.000 2.024 214 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 214 A C 2.216 179.871 177.584 0.117 0.000 1.164 214 A CA 1.294 53.405 52.037 0.124 0.000 0.643 214 A CB -1.050 18.019 19.000 0.115 0.000 0.806 214 A HN 0.500 nan 8.150 nan 0.000 0.451 215 F N 0.893 120.847 119.950 0.007 0.000 2.250 215 F HA -0.078 4.449 4.527 -0.000 0.000 0.301 215 F C 1.198 176.986 175.800 -0.020 0.000 1.077 215 F CA 1.260 59.255 58.000 -0.008 0.000 1.348 215 F CB 0.067 39.060 39.000 -0.013 0.000 1.040 215 F HN 0.145 nan 8.300 nan 0.000 0.509 219 K N 0.076 120.354 120.400 -0.204 0.000 2.362 219 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 219 K C 0.185 176.792 176.600 0.012 0.000 1.046 219 K CA 1.326 57.567 56.287 -0.077 0.000 0.952 219 K CB -0.025 32.432 32.500 -0.072 0.000 0.753 219 K HN 0.509 nan 8.250 nan 0.000 0.466 220 D N -0.657 119.755 120.400 0.021 0.000 2.269 220 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 220 D C -0.029 176.505 176.300 0.389 0.000 0.963 220 D CA 0.611 54.718 54.000 0.178 0.000 0.864 220 D CB 0.095 41.024 40.800 0.215 0.000 0.936 220 D HN 0.092 nan 8.370 nan 0.000 0.505 221 W N 0.969 122.308 121.300 0.066 0.000 2.313 221 W HA 0.438 5.098 4.660 -0.000 0.000 0.328 221 W C 0.267 176.859 176.519 0.122 0.000 1.197 221 W CA -1.454 55.955 57.345 0.107 0.000 1.235 221 W CB 0.043 29.578 29.460 0.125 0.000 1.158 221 W HN -0.229 nan 8.180 nan 0.000 0.578 222 I N 5.006 125.803 120.570 0.378 0.000 2.365 222 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 222 I C -0.041 176.350 176.117 0.456 0.000 1.004 222 I CA -0.561 60.913 61.300 0.291 0.000 1.311 222 I CB 0.560 38.619 38.000 0.098 0.000 1.401 222 I HN -0.020 nan 8.210 nan 0.000 0.491 223 I N 4.835 125.611 120.570 0.344 0.000 2.509 223 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 223 I C 0.321 176.626 176.117 0.314 0.000 1.020 223 I CA -0.370 61.139 61.300 0.348 0.000 1.088 223 I CB 1.704 39.840 38.000 0.226 0.000 1.267 223 I HN 0.598 nan 8.210 nan 0.000 0.430 224 G N 4.926 113.947 108.800 0.367 0.000 2.590 224 G HA2 0.696 4.656 3.960 -0.000 0.000 0.310 224 G HA3 0.696 4.656 3.960 -0.000 0.000 0.310 224 G C -1.396 173.555 174.900 0.085 0.000 1.347 224 G CA -0.289 44.939 45.100 0.214 0.000 0.963 224 G HN 0.700 nan 8.290 nan 0.000 0.494 225 D N 0.188 120.601 120.400 0.021 0.000 2.615 225 D HA 0.582 5.222 4.640 -0.000 0.000 0.267 225 D C -1.314 174.969 176.300 -0.028 0.000 1.236 225 D CA -0.898 53.093 54.000 -0.014 0.000 0.839 225 D CB 2.515 43.331 40.800 0.027 0.000 1.380 225 D HN 0.315 nan 8.370 nan 0.000 0.433 226 K N 0.300 120.697 120.400 -0.005 0.000 2.471 226 K HA 0.462 4.782 4.320 -0.000 0.000 0.252 226 K C -0.758 175.886 176.600 0.073 0.000 0.938 226 K CA -0.342 55.978 56.287 0.055 0.000 0.796 226 K CB 1.520 34.131 32.500 0.185 0.000 1.161 226 K HN 0.601 nan 8.250 nan 0.000 0.425 227 T N -0.134 114.444 114.554 0.041 0.000 2.902 227 T HA 0.822 5.172 4.350 -0.000 0.000 0.280 227 T C 0.299 175.024 174.700 0.042 0.000 0.992 227 T CA -0.721 61.398 62.100 0.032 0.000 1.015 227 T CB 1.550 70.415 68.868 -0.004 0.000 1.044 227 T HN 0.569 nan 8.240 nan 0.000 0.520 228 G N -0.049 108.774 108.800 0.040 0.000 2.731 228 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 228 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 228 G C -1.206 173.708 174.900 0.023 0.000 1.424 228 G CA -0.864 44.262 45.100 0.044 0.000 1.029 228 G HN 0.845 nan 8.290 nan 0.000 0.518 229 T N 1.351 115.907 114.554 0.003 0.000 3.186 229 T HA 0.184 4.533 4.350 -0.000 0.000 0.320 229 T C 0.606 175.289 174.700 -0.028 0.000 0.955 229 T CA -0.395 61.699 62.100 -0.010 0.000 1.030 229 T CB 0.928 69.773 68.868 -0.038 0.000 1.013 229 T HN 0.553 nan 8.240 nan 0.000 0.454 230 c N 1.464 120.047 118.600 -0.028 0.000 2.450 230 c HA 0.324 4.894 4.570 -0.000 0.000 0.279 230 c C 2.380 176.386 174.090 -0.141 0.000 1.335 230 c CA 1.149 57.418 56.329 -0.100 0.000 1.749 230 c CB -1.138 41.319 42.510 -0.090 0.000 1.963 230 c HN 1.257 nan 8.230 nan 0.000 0.501 231 G N 0.398 109.157 108.800 -0.069 0.000 2.175 231 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 231 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 231 G C -0.109 174.763 174.900 -0.046 0.000 0.982 231 G CA 0.542 45.611 45.100 -0.050 0.000 0.641 231 G HN 0.734 nan 8.290 nan 0.000 0.527 232 Q N -2.729 117.039 119.800 -0.052 0.000 2.553 232 Q HA 0.641 4.981 4.340 -0.000 0.000 0.293 232 Q C 0.352 176.360 176.000 0.013 0.000 1.038 232 Q CA -1.249 54.505 55.803 -0.081 0.000 0.777 232 Q CB 1.006 29.684 28.738 -0.099 0.000 1.487 232 Q HN 0.775 nan 8.270 nan 0.000 0.426 233 Y N -0.146 120.149 120.300 -0.009 0.000 3.617 233 Y HA -0.285 4.265 4.550 -0.000 0.000 0.215 233 Y C 1.050 176.925 175.900 -0.041 0.000 1.178 233 Y CA 1.257 59.340 58.100 -0.028 0.000 1.517 233 Y CB -2.301 36.135 38.460 -0.040 0.000 1.457 233 Y HN 1.125 nan 8.280 nan 0.000 0.615 234 A N -1.893 120.974 122.820 0.078 0.000 2.790 234 A HA -0.094 4.226 4.320 -0.000 0.000 0.277 234 A C 1.122 178.777 177.584 0.118 0.000 1.435 234 A CA 1.024 53.125 52.037 0.107 0.000 0.877 234 A CB -1.709 17.390 19.000 0.165 0.000 1.007 234 A HN 1.943 nan 8.150 nan 0.000 0.613 235 A N 0.255 123.132 122.820 0.094 0.000 2.484 235 A HA 0.523 4.843 4.320 -0.000 0.000 0.268 235 A C 0.613 178.264 177.584 0.111 0.000 1.114 235 A CA 1.173 53.269 52.037 0.098 0.000 0.780 235 A CB -0.207 18.852 19.000 0.097 0.000 1.061 235 A HN 1.144 nan 8.150 nan 0.000 0.505 236 T N 4.075 118.725 114.554 0.161 0.000 2.949 236 T HA 0.477 4.827 4.350 -0.000 0.000 0.300 236 T C -0.862 173.893 174.700 0.093 0.000 0.988 236 T CA -0.799 61.373 62.100 0.121 0.000 0.993 236 T CB 0.909 69.859 68.868 0.135 0.000 0.984 236 T HN 0.664 nan 8.240 nan 0.000 0.442 237 N N 1.992 120.722 118.700 0.050 0.000 2.265 237 N HA 0.685 5.425 4.740 -0.000 0.000 0.300 237 N C -1.595 173.931 175.510 0.027 0.000 1.148 237 N CA -0.705 52.362 53.050 0.030 0.000 0.772 237 N CB 2.339 40.854 38.487 0.047 0.000 1.434 237 N HN 0.595 nan 8.380 nan 0.000 0.481 238 D N 0.359 120.771 120.400 0.020 0.000 2.970 238 D HA 0.438 5.078 4.640 -0.000 0.000 0.230 238 D C -1.604 174.719 176.300 0.039 0.000 1.276 238 D CA -0.267 53.752 54.000 0.031 0.000 0.910 238 D CB 1.618 42.431 40.800 0.021 0.000 1.590 238 D HN 0.094 nan 8.370 nan 0.000 0.551 239 V N 2.158 122.104 119.914 0.054 0.000 2.444 239 V HA 0.940 5.060 4.120 -0.000 0.000 0.294 239 V C -0.088 175.989 176.094 -0.029 0.000 1.022 239 V CA -0.611 61.712 62.300 0.039 0.000 0.850 239 V CB 1.159 33.050 31.823 0.115 0.000 0.992 239 V HN 0.747 nan 8.190 nan 0.000 0.426 240 A N 5.602 128.412 122.820 -0.017 0.000 2.515 240 A HA 0.933 5.253 4.320 -0.000 0.000 0.296 240 A C -1.288 176.275 177.584 -0.034 0.000 1.094 240 A CA -0.601 51.426 52.037 -0.017 0.000 0.718 240 A CB 1.649 20.672 19.000 0.039 0.000 1.307 240 A HN 0.563 nan 8.150 nan 0.000 0.408 241 I N 1.556 122.084 120.570 -0.070 0.000 2.377 241 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 241 I C -0.493 175.470 176.117 -0.258 0.000 0.987 241 I CA -0.382 60.777 61.300 -0.235 0.000 1.185 241 I CB 1.121 38.828 38.000 -0.489 0.000 1.341 241 I HN 0.482 nan 8.210 nan 0.000 0.455 242 I N 5.020 125.420 120.570 -0.284 0.000 2.433 242 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 242 I C -0.787 175.185 176.117 -0.242 0.000 1.001 242 I CA -0.546 60.715 61.300 -0.066 0.000 1.119 242 I CB 2.085 40.140 38.000 0.091 0.000 1.289 242 I HN 0.394 nan 8.210 nan 0.000 0.438 243 W N 7.467 128.771 121.300 0.007 0.000 2.347 243 W HA 0.336 4.996 4.660 -0.000 0.000 0.321 243 W C -2.577 173.734 176.519 -0.346 0.000 0.971 243 W CA -1.674 55.605 57.345 -0.110 0.000 1.508 243 W CB 1.242 30.681 29.460 -0.036 0.000 1.299 243 W HN 0.133 nan 8.180 nan 0.000 0.399 244 P HA 0.083 nan 4.420 nan 0.000 0.277 244 P C -0.223 176.561 177.300 -0.860 0.000 1.240 244 P CA -0.247 61.936 63.100 -1.529 0.000 0.798 244 P CB 0.785 31.514 31.700 -1.618 0.000 0.979 245 K N 2.045 121.996 120.400 -0.748 0.000 2.472 245 K HA 0.047 4.367 4.320 -0.000 0.000 0.280 245 K C -0.153 176.312 176.600 -0.224 0.000 1.028 245 K CA -0.152 56.022 56.287 -0.189 0.000 1.045 245 K CB -0.592 31.985 32.500 0.128 0.000 0.902 245 K HN 0.306 nan 8.250 nan 0.000 0.478 246 N N 1.193 119.785 118.700 -0.179 0.000 2.776 246 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 246 N C -1.170 174.156 175.510 -0.308 0.000 1.112 246 N CA 1.181 54.123 53.050 -0.181 0.000 0.733 246 N CB -0.824 37.592 38.487 -0.118 0.000 1.097 246 N HN 0.771 nan 8.380 nan 0.000 0.558 247 Q N -0.645 118.921 119.800 -0.390 0.000 2.456 247 Q HA 0.357 4.697 4.340 -0.000 0.000 0.284 247 Q C 0.039 175.854 176.000 -0.309 0.000 1.061 247 Q CA -0.647 54.867 55.803 -0.481 0.000 0.799 247 Q CB 1.131 29.288 28.738 -0.969 0.000 1.445 247 Q HN 0.048 nan 8.270 nan 0.000 0.411 248 Q N 1.685 121.338 119.800 -0.246 0.000 2.421 248 Q HA 0.293 4.633 4.340 -0.000 0.000 0.255 248 Q C -1.977 173.879 176.000 -0.239 0.000 1.013 248 Q CA -1.260 54.422 55.803 -0.201 0.000 0.895 248 Q CB -0.203 28.437 28.738 -0.164 0.000 1.271 248 Q HN 0.309 nan 8.270 nan 0.000 0.460 249 P HA 0.245 nan 4.420 nan 0.000 0.274 249 P C -0.359 176.783 177.300 -0.264 0.000 1.237 249 P CA -0.066 62.770 63.100 -0.440 0.000 0.793 249 P CB 0.575 31.806 31.700 -0.781 0.000 0.977 250 I N -2.557 117.904 120.570 -0.182 0.000 2.865 250 I HA 0.832 5.002 4.170 -0.000 0.000 0.302 250 I C -1.281 174.856 176.117 0.033 0.000 1.140 250 I CA -1.589 59.700 61.300 -0.018 0.000 1.021 250 I CB 2.407 40.399 38.000 -0.014 0.000 1.233 250 I HN 0.275 nan 8.210 nan 0.000 0.427 251 A N 4.662 127.572 122.820 0.149 0.000 2.312 251 A HA 0.862 5.181 4.320 -0.000 0.000 0.328 251 A C -1.153 176.483 177.584 0.086 0.000 1.158 251 A CA -0.572 51.553 52.037 0.147 0.000 0.821 251 A CB 1.447 20.626 19.000 0.299 0.000 1.170 251 A HN 0.842 nan 8.150 nan 0.000 0.490 252 L N 1.608 122.873 121.223 0.070 0.000 2.476 252 L HA 0.747 5.086 4.340 -0.000 0.000 0.269 252 L C -0.131 176.777 176.870 0.064 0.000 0.965 252 L CA 0.041 54.919 54.840 0.062 0.000 0.845 252 L CB 1.806 43.897 42.059 0.054 0.000 1.259 252 L HN 0.830 nan 8.230 nan 0.000 0.403 253 G N 5.813 114.660 108.800 0.079 0.000 2.478 253 G HA2 0.675 4.634 3.960 -0.000 0.000 0.317 253 G HA3 0.675 4.634 3.960 -0.000 0.000 0.317 253 G C -1.124 173.771 174.900 -0.008 0.000 1.259 253 G CA -0.406 44.727 45.100 0.054 0.000 0.933 253 G HN 0.581 nan 8.290 nan 0.000 0.478 254 I N 2.877 123.423 120.570 -0.040 0.000 2.410 254 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 254 I C -0.535 175.495 176.117 -0.145 0.000 1.009 254 I CA -0.517 60.721 61.300 -0.102 0.000 1.111 254 I CB 1.800 39.761 38.000 -0.065 0.000 1.262 254 I HN 0.111 nan 8.210 nan 0.000 0.443 255 L N 6.374 127.403 121.223 -0.324 0.000 2.346 255 L HA 0.575 4.914 4.340 -0.000 0.000 0.274 255 L C -1.237 175.411 176.870 -0.371 0.000 1.007 255 L CA -1.035 53.540 54.840 -0.442 0.000 0.818 255 L CB 2.077 43.618 42.059 -0.864 0.000 1.284 255 L HN 0.447 nan 8.230 nan 0.000 0.424 256 Y N 1.147 121.355 120.300 -0.154 0.000 2.457 256 Y HA 0.663 5.213 4.550 -0.000 0.000 0.343 256 Y C -0.717 175.333 175.900 0.250 0.000 0.994 256 Y CA -0.445 57.703 58.100 0.079 0.000 1.031 256 Y CB 2.394 40.859 38.460 0.009 0.000 1.246 256 Y HN 0.595 nan 8.280 nan 0.000 0.449 257 T N 4.677 118.886 114.554 -0.575 0.000 2.885 257 T HA 0.306 4.656 4.350 -0.000 0.000 0.322 257 T C -2.249 172.105 174.700 -0.577 0.000 1.387 257 T CA -0.788 61.045 62.100 -0.444 0.000 1.041 257 T CB 1.085 69.958 68.868 0.009 0.000 1.287 257 T HN 0.664 nan 8.240 nan 0.000 0.491 258 N N 3.334 121.870 118.700 -0.272 0.000 2.696 258 N HA 0.386 5.126 4.740 -0.000 0.000 0.246 258 N C -1.868 173.693 175.510 0.086 0.000 1.057 258 N CA -2.269 50.733 53.050 -0.080 0.000 0.867 258 N CB 1.811 40.309 38.487 0.018 0.000 1.141 258 N HN 0.312 nan 8.380 nan 0.000 0.517 259 P HA 0.007 nan 4.420 nan 0.000 0.230 259 P C 0.052 177.415 177.300 0.105 0.000 1.158 259 P CA 0.753 63.839 63.100 -0.023 0.000 0.769 259 P CB 0.473 32.113 31.700 -0.100 0.000 0.807 260 N N -0.303 118.468 118.700 0.117 0.000 2.280 260 N HA 0.008 4.748 4.740 -0.000 0.000 0.192 260 N C -0.083 175.496 175.510 0.114 0.000 1.109 260 N CA 0.430 53.544 53.050 0.106 0.000 0.855 260 N CB 0.356 38.888 38.487 0.075 0.000 0.974 260 N HN 0.118 nan 8.380 nan 0.000 0.482 261 D N 0.566 121.050 120.400 0.140 0.000 2.330 261 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 261 D C 0.690 176.932 176.300 -0.096 0.000 1.306 261 D CA -0.309 53.716 54.000 0.042 0.000 0.956 261 D CB 1.149 41.975 40.800 0.045 0.000 1.261 261 D HN -0.171 nan 8.370 nan 0.000 0.544 262 K N 1.943 122.165 120.400 -0.297 0.000 2.103 262 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 262 K C 0.894 177.227 176.600 -0.445 0.000 1.048 262 K CA 1.042 56.826 56.287 -0.837 0.000 0.930 262 K CB 0.272 32.366 32.500 -0.677 0.000 0.716 262 K HN 0.152 nan 8.250 nan 0.000 0.444 263 N N 0.460 119.033 118.700 -0.211 0.000 2.398 263 N HA 0.043 4.782 4.740 -0.000 0.000 0.188 263 N C -0.475 174.996 175.510 -0.065 0.000 1.122 263 N CA 0.400 53.380 53.050 -0.117 0.000 0.866 263 N CB 0.313 38.758 38.487 -0.069 0.000 0.970 263 N HN 0.185 nan 8.380 nan 0.000 0.462 264 A N 2.658 125.446 122.820 -0.054 0.000 2.520 264 A HA 0.240 4.560 4.320 -0.000 0.000 0.245 264 A C -1.925 175.669 177.584 0.017 0.000 1.072 264 A CA -0.748 51.294 52.037 0.009 0.000 0.761 264 A CB -0.006 19.025 19.000 0.051 0.000 1.004 264 A HN 0.042 nan 8.150 nan 0.000 0.499 265 P HA 0.195 nan 4.420 nan 0.000 0.276 265 P C 0.134 177.465 177.300 0.051 0.000 1.261 265 P CA -0.310 62.805 63.100 0.026 0.000 0.800 265 P CB 0.690 32.400 31.700 0.017 0.000 1.066 266 S N 0.471 116.191 115.700 0.035 0.000 2.576 266 S HA 0.077 4.547 4.470 -0.000 0.000 0.272 266 S C 0.295 174.905 174.600 0.016 0.000 1.352 266 S CA -0.301 57.928 58.200 0.048 0.000 1.021 266 S CB -0.316 62.892 63.200 0.013 0.000 0.887 266 S HN 0.566 nan 8.310 nan 0.000 0.542 267 N N 0.659 119.358 118.700 -0.000 0.000 2.617 267 N HA 0.204 4.943 4.740 -0.000 0.000 0.263 267 N C -0.001 175.362 175.510 -0.246 0.000 1.074 267 N CA -0.442 52.507 53.050 -0.168 0.000 0.841 267 N CB 1.236 39.542 38.487 -0.302 0.000 1.221 267 N HN 0.785 nan 8.380 nan 0.000 0.529 268 E N 1.144 121.214 120.200 -0.217 0.000 2.299 268 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 268 E C 0.643 177.064 176.600 -0.299 0.000 0.998 268 E CA 0.428 56.695 56.400 -0.222 0.000 0.851 268 E CB 0.565 30.149 29.700 -0.194 0.000 0.795 268 E HN 0.597 nan 8.360 nan 0.000 0.492 269 E N 1.011 120.999 120.200 -0.352 0.000 2.077 269 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 269 E C 2.166 178.538 176.600 -0.381 0.000 0.989 269 E CA 0.664 56.855 56.400 -0.348 0.000 0.800 269 E CB -0.078 29.443 29.700 -0.299 0.000 0.746 269 E HN 0.303 nan 8.360 nan 0.000 0.452 270 I N 1.093 121.284 120.570 -0.632 0.000 2.286 270 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 270 I C 1.960 177.912 176.117 -0.276 0.000 1.115 270 I CA 0.714 61.682 61.300 -0.554 0.000 1.392 270 I CB 0.089 37.550 38.000 -0.899 0.000 1.065 270 I HN 0.031 nan 8.210 nan 0.000 0.418 271 I N 0.640 121.056 120.570 -0.256 0.000 2.252 271 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 271 I C 2.460 178.537 176.117 -0.066 0.000 1.102 271 I CA 1.511 62.734 61.300 -0.128 0.000 1.385 271 I CB -1.567 36.372 38.000 -0.102 0.000 1.064 271 I HN 0.393 nan 8.210 nan 0.000 0.414 272 Q N 0.305 120.046 119.800 -0.097 0.000 2.124 272 Q HA -0.232 4.107 4.340 -0.000 0.000 0.202 272 Q C 2.235 178.261 176.000 0.044 0.000 0.977 272 Q CA 1.481 57.276 55.803 -0.012 0.000 0.850 272 Q CB -0.156 28.506 28.738 -0.128 0.000 0.901 272 Q HN 0.606 nan 8.270 nan 0.000 0.429 273 Q N -0.178 119.627 119.800 0.009 0.000 2.137 273 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 273 Q C 2.140 178.187 176.000 0.078 0.000 0.960 273 Q CA 0.935 56.769 55.803 0.051 0.000 0.847 273 Q CB -0.085 28.693 28.738 0.068 0.000 0.915 273 Q HN 0.365 nan 8.270 nan 0.000 0.448 274 A N 1.320 124.195 122.820 0.091 0.000 1.883 274 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 274 A C 2.301 179.989 177.584 0.173 0.000 1.186 274 A CA 1.753 53.908 52.037 0.196 0.000 0.624 274 A CB -0.894 18.163 19.000 0.096 0.000 0.822 274 A HN 0.397 nan 8.150 nan 0.000 0.444 275 A N -0.371 122.508 122.820 0.098 0.000 1.902 275 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 275 A C 2.063 179.697 177.584 0.083 0.000 1.181 275 A CA 2.388 54.480 52.037 0.092 0.000 0.623 275 A CB -0.433 18.617 19.000 0.084 0.000 0.818 275 A HN 0.453 nan 8.150 nan 0.000 0.443 276 K N 0.167 120.610 120.400 0.072 0.000 2.032 276 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 276 K C 1.725 178.336 176.600 0.018 0.000 1.048 276 K CA 1.657 57.966 56.287 0.037 0.000 0.927 276 K CB -0.668 31.855 32.500 0.038 0.000 0.712 276 K HN 0.480 nan 8.250 nan 0.000 0.441 277 L N 0.276 121.516 121.223 0.028 0.000 2.042 277 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 277 L C 2.200 179.080 176.870 0.016 0.000 1.076 277 L CA 0.821 55.650 54.840 -0.019 0.000 0.749 277 L CB -0.540 41.463 42.059 -0.093 0.000 0.893 277 L HN 0.186 nan 8.230 nan 0.000 0.432 278 I N 0.228 120.853 120.570 0.090 0.000 2.286 278 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 278 I C 2.824 178.972 176.117 0.051 0.000 1.115 278 I CA 1.641 62.995 61.300 0.090 0.000 1.392 278 I CB -1.595 36.474 38.000 0.116 0.000 1.065 278 I HN 0.198 nan 8.210 nan 0.000 0.418 279 A N 1.211 124.056 122.820 0.041 0.000 1.873 279 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 279 A C 2.146 179.714 177.584 -0.028 0.000 1.186 279 A CA 1.937 53.980 52.037 0.011 0.000 0.616 279 A CB -1.137 17.834 19.000 -0.048 0.000 0.823 279 A HN 0.517 nan 8.150 nan 0.000 0.442 280 N N -0.136 118.541 118.700 -0.038 0.000 2.094 280 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 280 N C 1.647 177.122 175.510 -0.058 0.000 1.023 280 N CA 1.363 54.382 53.050 -0.051 0.000 0.857 280 N CB -0.206 38.248 38.487 -0.055 0.000 1.013 280 N HN 0.576 nan 8.380 nan 0.000 0.426 281 D N 1.233 121.600 120.400 -0.056 0.000 2.084 281 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 281 D C 2.064 178.278 176.300 -0.144 0.000 0.985 281 D CA 0.920 54.873 54.000 -0.078 0.000 0.826 281 D CB 0.073 40.841 40.800 -0.053 0.000 0.978 281 D HN 0.201 nan 8.370 nan 0.000 0.456 282 L N 0.583 121.716 121.223 -0.151 0.000 1.994 282 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 282 L C 2.891 179.459 176.870 -0.504 0.000 1.071 282 L CA 1.869 56.477 54.840 -0.386 0.000 0.745 282 L CB -1.432 40.572 42.059 -0.092 0.000 0.892 282 L HN 0.154 nan 8.230 nan 0.000 0.431 283 T N -2.983 111.519 114.554 -0.088 0.000 2.803 283 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 283 T C 1.641 176.336 174.700 -0.007 0.000 1.052 283 T CA 1.716 63.846 62.100 0.050 0.000 1.136 283 T CB -0.684 68.204 68.868 0.033 0.000 0.864 283 T HN 0.437 nan 8.240 nan 0.000 0.467 284 N N 0.813 119.469 118.700 -0.073 0.000 2.216 284 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 284 N C 1.628 177.112 175.510 -0.044 0.000 1.017 284 N CA 1.571 54.594 53.050 -0.044 0.000 0.861 284 N CB -0.202 38.255 38.487 -0.051 0.000 0.986 284 N HN 0.413 nan 8.380 nan 0.000 0.428 285 T N 0.534 115.010 114.554 -0.130 0.000 2.821 285 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 285 T C 0.403 175.155 174.700 0.086 0.000 1.046 285 T CA 0.899 62.953 62.100 -0.077 0.000 1.139 285 T CB -0.224 68.547 68.868 -0.160 0.000 0.871 285 T HN 0.159 nan 8.240 nan 0.000 0.454 286 Y N 0.000 120.335 120.300 0.058 0.000 2.660 286 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 286 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 286 Y CB 0.000 38.521 38.460 0.101 0.000 1.050 286 Y HN 0.000 nan 8.280 nan 0.000 0.758