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 3kr5_1_L DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE GKENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXEYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL LTEFVLNDAL 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.635 174.600 0.058 0.000 1.055 86 S CA 0.000 58.238 58.200 0.064 0.000 1.107 86 S CB 0.000 63.244 63.200 0.074 0.000 0.593 87 E N 1.416 121.648 120.200 0.054 0.000 2.366 87 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 87 E C -0.032 176.610 176.600 0.070 0.000 1.015 87 E CA -0.296 56.135 56.400 0.052 0.000 0.906 87 E CB 0.369 30.093 29.700 0.041 0.000 0.979 87 E HN 0.553 nan 8.360 nan 0.000 0.443 88 V N 6.233 126.191 119.914 0.075 0.000 2.521 88 V HA 0.234 4.354 4.120 -0.000 0.000 0.286 88 V C -1.474 174.687 176.094 0.112 0.000 1.034 88 V CA -0.973 61.396 62.300 0.116 0.000 1.045 88 V CB 0.915 32.796 31.823 0.095 0.000 0.974 88 V HN 0.863 nan 8.190 nan 0.000 0.480 89 P HA 0.263 nan 4.420 nan 0.000 0.273 89 P C -0.940 176.384 177.300 0.041 0.000 1.250 89 P CA -0.427 62.697 63.100 0.040 0.000 0.793 89 P CB 0.849 32.518 31.700 -0.052 0.000 1.011 90 Q N -0.712 119.076 119.800 -0.020 0.000 2.353 90 Q HA 0.235 4.575 4.340 -0.000 0.000 0.275 90 Q C 0.423 176.393 176.000 -0.051 0.000 1.029 90 Q CA -0.733 55.058 55.803 -0.020 0.000 0.848 90 Q CB 2.371 31.103 28.738 -0.009 0.000 1.390 90 Q HN 0.018 nan 8.270 nan 0.000 0.401 91 V N 0.478 120.359 119.914 -0.056 0.000 2.426 91 V HA 0.011 4.131 4.120 -0.000 0.000 0.242 91 V C 0.705 176.775 176.094 -0.039 0.000 1.036 91 V CA 0.833 63.099 62.300 -0.056 0.000 1.044 91 V CB 0.366 32.153 31.823 -0.059 0.000 0.688 91 V HN 0.591 nan 8.190 nan 0.000 0.462 92 V N -1.643 118.249 119.914 -0.036 0.000 2.919 92 V HA 0.521 4.641 4.120 -0.000 0.000 0.316 92 V C 1.178 177.257 176.094 -0.025 0.000 1.077 92 V CA 0.088 62.371 62.300 -0.029 0.000 0.977 92 V CB 1.307 33.112 31.823 -0.029 0.000 1.039 92 V HN 0.271 nan 8.190 nan 0.000 0.441 93 S N 1.002 116.691 115.700 -0.019 0.000 2.595 93 S HA 0.085 4.555 4.470 -0.000 0.000 0.235 93 S C 1.005 175.595 174.600 -0.017 0.000 0.974 93 S CA 0.748 58.940 58.200 -0.014 0.000 0.942 93 S CB -0.721 62.474 63.200 -0.009 0.000 0.766 93 S HN 0.696 nan 8.310 nan 0.000 0.536 94 L N 0.449 121.658 121.223 -0.024 0.000 2.640 94 L HA 0.332 4.672 4.340 -0.000 0.000 0.230 94 L C -0.250 176.586 176.870 -0.057 0.000 1.123 94 L CA -0.246 54.577 54.840 -0.028 0.000 0.900 94 L CB -0.134 41.912 42.059 -0.021 0.000 1.146 94 L HN 0.133 nan 8.230 nan 0.000 0.484 95 D N 3.165 123.526 120.400 -0.065 0.000 2.371 95 D HA 0.145 4.785 4.640 -0.000 0.000 0.256 95 D C -2.084 174.135 176.300 -0.136 0.000 1.193 95 D CA -1.338 52.600 54.000 -0.103 0.000 0.881 95 D CB 0.973 41.739 40.800 -0.057 0.000 1.143 95 D HN -0.066 nan 8.370 nan 0.000 0.473 96 P HA -0.067 nan 4.420 nan 0.000 0.261 96 P C 0.504 177.725 177.300 -0.130 0.000 1.165 96 P CA 0.213 63.128 63.100 -0.308 0.000 0.759 96 P CB 0.244 31.389 31.700 -0.925 0.000 0.772 97 T N -1.609 112.925 114.554 -0.034 0.000 3.215 97 T HA 0.381 4.731 4.350 -0.000 0.000 0.271 97 T C 0.259 174.980 174.700 0.036 0.000 1.012 97 T CA -0.310 61.795 62.100 0.009 0.000 0.899 97 T CB -0.485 68.395 68.868 0.021 0.000 1.089 97 T HN 0.602 nan 8.240 nan 0.000 0.552 98 S N 0.361 116.099 115.700 0.063 0.000 2.597 98 S HA 0.506 4.976 4.470 -0.000 0.000 0.274 98 S C -1.252 173.461 174.600 0.187 0.000 1.132 98 S CA -1.265 56.990 58.200 0.093 0.000 0.835 98 S CB 0.198 63.444 63.200 0.077 0.000 1.092 98 S HN 0.309 nan 8.310 nan 0.000 0.457 99 I N 2.884 123.546 120.570 0.153 0.000 2.436 99 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 99 I C -1.884 174.273 176.117 0.067 0.000 1.083 99 I CA -1.613 59.785 61.300 0.162 0.000 1.372 99 I CB 0.366 38.403 38.000 0.061 0.000 1.408 99 I HN 0.484 nan 8.210 nan 0.000 0.516 100 P HA 0.263 nan 4.420 nan 0.000 0.276 100 P C -0.789 176.389 177.300 -0.204 0.000 1.230 100 P CA 0.043 63.068 63.100 -0.126 0.000 0.776 100 P CB 1.239 32.771 31.700 -0.280 0.000 0.888 101 I N 2.329 122.789 120.570 -0.182 0.000 2.512 101 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 101 I C 0.357 176.285 176.117 -0.314 0.000 1.069 101 I CA -0.652 60.474 61.300 -0.291 0.000 1.056 101 I CB 1.968 39.763 38.000 -0.342 0.000 1.229 101 I HN 0.314 nan 8.210 nan 0.000 0.429 102 E N 4.555 124.623 120.200 -0.220 0.000 2.229 102 E HA 0.281 4.631 4.350 -0.000 0.000 0.283 102 E C -0.548 176.030 176.600 -0.036 0.000 1.030 102 E CA 0.003 56.357 56.400 -0.076 0.000 0.836 102 E CB 1.616 31.347 29.700 0.050 0.000 1.068 102 E HN 0.444 nan 8.360 nan 0.000 0.401 103 Y N 0.991 121.343 120.300 0.087 0.000 2.439 103 Y HA 0.081 4.631 4.550 -0.000 0.000 0.281 103 Y C 0.548 176.216 175.900 -0.387 0.000 1.145 103 Y CA -0.505 57.519 58.100 -0.127 0.000 1.252 103 Y CB 0.422 38.777 38.460 -0.176 0.000 1.271 103 Y HN 0.350 nan 8.280 nan 0.000 0.516 104 N N 1.801 120.452 118.700 -0.082 0.000 2.399 104 N HA 0.112 4.852 4.740 -0.000 0.000 0.259 104 N C -0.294 175.201 175.510 -0.025 0.000 1.160 104 N CA 0.119 53.066 53.050 -0.172 0.000 0.946 104 N CB 0.550 38.957 38.487 -0.133 0.000 1.156 104 N HN 0.236 nan 8.380 nan 0.000 0.489 105 T N -1.380 113.257 114.554 0.139 0.000 2.940 105 T HA 0.442 4.792 4.350 -0.000 0.000 0.288 105 T C -1.915 172.714 174.700 -0.119 0.000 1.033 105 T CA -2.146 59.984 62.100 0.049 0.000 1.033 105 T CB 2.256 71.202 68.868 0.130 0.000 1.079 105 T HN -0.017 nan 8.240 nan 0.000 0.496 106 P HA -0.051 nan 4.420 nan 0.000 0.220 106 P C 1.384 178.427 177.300 -0.429 0.000 1.144 106 P CA 0.617 63.389 63.100 -0.548 0.000 0.800 106 P CB -0.116 30.753 31.700 -1.386 0.000 0.772 107 I N -2.003 118.297 120.570 -0.450 0.000 2.546 107 I HA -0.145 4.025 4.170 -0.000 0.000 0.255 107 I C 1.669 177.449 176.117 -0.562 0.000 1.163 107 I CA 1.431 62.407 61.300 -0.541 0.000 1.457 107 I CB -1.890 35.558 38.000 -0.920 0.000 1.092 107 I HN 0.155 nan 8.210 nan 0.000 0.434 108 H N 0.675 119.585 119.070 -0.266 0.000 2.547 108 H HA 0.005 4.561 4.556 -0.000 0.000 0.272 108 H C 1.203 176.422 175.328 -0.182 0.000 0.989 108 H CA 0.662 56.583 56.048 -0.212 0.000 1.214 108 H CB 0.106 29.770 29.762 -0.164 0.000 1.389 108 H HN 0.254 nan 8.280 nan 0.000 0.577 109 D N 0.123 120.463 120.400 -0.100 0.000 2.350 109 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 109 D C 0.316 176.537 176.300 -0.131 0.000 1.031 109 D CA 0.238 54.178 54.000 -0.099 0.000 0.861 109 D CB 0.592 41.334 40.800 -0.096 0.000 0.926 109 D HN 0.372 nan 8.370 nan 0.000 0.520 110 I N 1.787 122.267 120.570 -0.150 0.000 2.436 110 I HA 0.016 4.186 4.170 -0.000 0.000 0.289 110 I C 0.600 176.646 176.117 -0.118 0.000 1.083 110 I CA -0.140 61.083 61.300 -0.129 0.000 1.372 110 I CB 0.504 38.472 38.000 -0.054 0.000 1.408 110 I HN -0.458 nan 8.210 nan 0.000 0.516 111 K N 5.111 125.419 120.400 -0.153 0.000 2.322 111 K HA 0.392 4.712 4.320 -0.000 0.000 0.283 111 K C -0.774 175.839 176.600 0.022 0.000 1.042 111 K CA -0.241 56.014 56.287 -0.054 0.000 0.958 111 K CB 1.185 33.673 32.500 -0.021 0.000 0.984 111 K HN 0.337 nan 8.250 nan 0.000 0.473 112 V N 3.928 123.858 119.914 0.027 0.000 2.628 112 V HA 0.328 4.448 4.120 -0.000 0.000 0.306 112 V C -0.571 175.504 176.094 -0.032 0.000 1.045 112 V CA -0.907 61.411 62.300 0.031 0.000 0.905 112 V CB 1.752 33.623 31.823 0.079 0.000 0.997 112 V HN 0.664 nan 8.190 nan 0.000 0.436 113 Q N 2.802 122.514 119.800 -0.146 0.000 2.289 113 Q HA 0.523 4.863 4.340 -0.000 0.000 0.270 113 Q C -1.391 174.251 176.000 -0.597 0.000 1.038 113 Q CA -0.565 55.009 55.803 -0.382 0.000 0.812 113 Q CB 2.685 31.079 28.738 -0.573 0.000 1.300 113 Q HN 0.517 nan 8.270 nan 0.000 0.427 114 V N 3.374 123.017 119.914 -0.452 0.000 2.347 114 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 114 V C -0.680 175.162 176.094 -0.421 0.000 1.021 114 V CA -0.569 61.509 62.300 -0.369 0.000 0.847 114 V CB 0.031 31.774 31.823 -0.133 0.000 0.990 114 V HN 0.597 nan 8.190 nan 0.000 0.444 115 Y N 1.437 121.551 120.300 -0.310 0.000 2.457 115 Y HA 0.468 5.017 4.550 -0.000 0.000 0.333 115 Y C 0.416 176.190 175.900 -0.209 0.000 1.119 115 Y CA -1.039 56.860 58.100 -0.336 0.000 1.143 115 Y CB 1.479 39.526 38.460 -0.689 0.000 1.230 115 Y HN 0.535 nan 8.280 nan 0.000 0.469 116 D N 1.123 121.593 120.400 0.115 0.000 2.345 116 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 116 D C 0.489 176.922 176.300 0.223 0.000 1.108 116 D CA 0.291 54.360 54.000 0.116 0.000 0.894 116 D CB 1.052 41.907 40.800 0.092 0.000 1.203 116 D HN 0.550 nan 8.370 nan 0.000 0.430 117 I N 2.619 123.315 120.570 0.211 0.000 2.584 117 I HA -0.086 4.084 4.170 -0.000 0.000 0.255 117 I C 2.383 178.602 176.117 0.170 0.000 1.145 117 I CA 0.800 62.259 61.300 0.264 0.000 1.462 117 I CB 0.000 38.127 38.000 0.212 0.000 1.102 117 I HN 0.476 nan 8.210 nan 0.000 0.433 118 K N 0.699 121.171 120.400 0.119 0.000 2.160 118 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 118 K C 1.908 178.557 176.600 0.082 0.000 1.047 118 K CA 1.526 57.863 56.287 0.083 0.000 0.930 118 K CB -2.001 30.537 32.500 0.062 0.000 0.720 118 K HN 0.609 nan 8.250 nan 0.000 0.450 119 G N -0.297 108.568 108.800 0.108 0.000 2.776 119 G HA2 0.389 4.349 3.960 -0.000 0.000 0.209 119 G HA3 0.389 4.349 3.960 -0.000 0.000 0.209 119 G C 1.008 175.963 174.900 0.091 0.000 1.145 119 G CA 0.724 45.880 45.100 0.093 0.000 0.791 119 G HN 1.528 nan 8.290 nan 0.000 0.530 120 G N -1.782 107.076 108.800 0.098 0.000 2.731 120 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 120 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 120 G C -0.232 174.674 174.900 0.011 0.000 1.395 120 G CA -0.485 44.643 45.100 0.046 0.000 0.870 120 G HN 0.688 nan 8.290 nan 0.000 0.591 121 C N 2.384 121.584 119.300 -0.167 0.000 2.350 121 C HA 0.652 5.112 4.460 -0.000 0.000 0.348 121 C C 0.415 175.282 174.990 -0.205 0.000 1.260 121 C CA -1.219 57.488 59.018 -0.518 0.000 1.966 121 C CB 0.758 28.062 27.740 -0.726 0.000 2.380 121 C HN 0.731 nan 8.230 nan 0.000 0.535 122 N N 1.130 119.768 118.700 -0.104 0.000 2.473 122 N HA 0.529 5.269 4.740 -0.000 0.000 0.291 122 N C -1.056 174.449 175.510 -0.009 0.000 1.083 122 N CA -0.270 52.771 53.050 -0.015 0.000 0.951 122 N CB 1.774 40.272 38.487 0.018 0.000 1.164 122 N HN 0.422 nan 8.380 nan 0.000 0.480 123 V N 1.930 121.844 119.914 0.000 0.000 2.380 123 V HA 0.237 4.357 4.120 -0.000 0.000 0.272 123 V C 0.410 176.508 176.094 0.007 0.000 1.011 123 V CA -0.305 61.997 62.300 0.003 0.000 0.826 123 V CB 1.081 32.911 31.823 0.011 0.000 1.040 123 V HN 0.714 nan 8.190 nan 0.000 0.441 124 E N 2.446 122.652 120.200 0.009 0.000 2.441 124 E HA 0.204 4.554 4.350 -0.000 0.000 0.212 124 E C 0.567 177.169 176.600 0.003 0.000 0.840 124 E CA 0.129 56.535 56.400 0.009 0.000 1.143 124 E CB 1.153 30.859 29.700 0.010 0.000 1.153 124 E HN 0.864 nan 8.360 nan 0.000 0.539 125 E N -0.738 119.459 120.200 -0.005 0.000 2.454 125 E HA 0.461 4.811 4.350 -0.000 0.000 0.279 125 E C 0.360 176.949 176.600 -0.019 0.000 1.029 125 E CA -0.561 55.834 56.400 -0.009 0.000 0.831 125 E CB 1.260 30.957 29.700 -0.006 0.000 1.405 125 E HN 0.074 nan 8.360 nan 0.000 0.463 126 G N 0.190 108.982 108.800 -0.013 0.000 2.591 126 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.278 126 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.278 126 G C -0.657 174.196 174.900 -0.078 0.000 1.293 126 G CA 0.321 45.411 45.100 -0.017 0.000 0.930 126 G HN 0.905 nan 8.290 nan 0.000 0.562 127 L N -0.032 121.139 121.223 -0.086 0.000 2.322 127 L HA 0.769 5.109 4.340 -0.000 0.000 0.281 127 L C 0.288 177.089 176.870 -0.116 0.000 1.014 127 L CA -0.132 54.626 54.840 -0.137 0.000 0.815 127 L CB 2.121 44.083 42.059 -0.161 0.000 1.247 127 L HN 0.729 nan 8.230 nan 0.000 0.421 128 T N 6.416 120.898 114.554 -0.120 0.000 2.770 128 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 128 T C -0.400 174.204 174.700 -0.161 0.000 0.988 128 T CA -0.272 61.740 62.100 -0.147 0.000 0.957 128 T CB 0.868 69.657 68.868 -0.132 0.000 0.930 128 T HN 0.331 nan 8.240 nan 0.000 0.443 129 I N 3.562 123.981 120.570 -0.252 0.000 2.436 129 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 129 I C -0.808 175.112 176.117 -0.329 0.000 1.010 129 I CA -1.189 60.000 61.300 -0.185 0.000 1.098 129 I CB 1.424 39.326 38.000 -0.163 0.000 1.266 129 I HN 0.584 nan 8.210 nan 0.000 0.434 130 F N 5.872 125.811 119.950 -0.018 0.000 2.405 130 F HA 0.391 4.918 4.527 -0.000 0.000 0.355 130 F C 0.465 176.244 175.800 -0.035 0.000 1.121 130 F CA -0.534 57.450 58.000 -0.026 0.000 1.112 130 F CB 0.950 39.974 39.000 0.040 0.000 1.126 130 F HN 0.134 nan 8.300 nan 0.000 0.481 131 L N 5.758 126.961 121.223 -0.033 0.000 2.312 131 L HA 0.411 4.751 4.340 -0.000 0.000 0.287 131 L C -0.328 176.590 176.870 0.080 0.000 1.091 131 L CA -0.701 54.112 54.840 -0.044 0.000 0.846 131 L CB -0.061 41.815 42.059 -0.305 0.000 1.219 131 L HN 0.409 nan 8.230 nan 0.000 0.439 132 V N 0.863 120.865 119.914 0.146 0.000 2.628 132 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 132 V C -0.567 175.582 176.094 0.092 0.000 1.045 132 V CA -0.704 61.662 62.300 0.109 0.000 0.905 132 V CB 1.952 33.817 31.823 0.071 0.000 0.997 132 V HN 0.788 nan 8.190 nan 0.000 0.436 133 N N 1.928 120.664 118.700 0.061 0.000 2.262 133 N HA 0.367 5.107 4.740 -0.000 0.000 0.295 133 N C -1.339 174.186 175.510 0.026 0.000 1.161 133 N CA -0.618 52.464 53.050 0.053 0.000 0.767 133 N CB 2.074 40.599 38.487 0.064 0.000 1.499 133 N HN 0.678 nan 8.380 nan 0.000 0.476 134 N N 1.327 120.039 118.700 0.021 0.000 2.801 134 N HA 0.320 5.060 4.740 -0.000 0.000 0.235 134 N C -1.920 173.600 175.510 0.016 0.000 1.069 134 N CA -1.762 51.293 53.050 0.008 0.000 0.946 134 N CB 0.888 39.373 38.487 -0.005 0.000 1.212 134 N HN 0.410 nan 8.380 nan 0.000 0.509 135 P HA -0.018 nan 4.420 nan 0.000 0.218 135 P C 1.165 178.473 177.300 0.014 0.000 1.149 135 P CA 0.804 63.917 63.100 0.021 0.000 0.817 135 P CB 0.235 31.949 31.700 0.022 0.000 0.785 136 G N -1.638 107.166 108.800 0.007 0.000 2.744 136 G HA2 0.233 4.193 3.960 -0.000 0.000 0.211 136 G HA3 0.233 4.193 3.960 -0.000 0.000 0.211 136 G C 0.437 175.338 174.900 0.001 0.000 1.143 136 G CA 0.573 45.675 45.100 0.002 0.000 0.788 136 G HN 0.569 nan 8.290 nan 0.000 0.534 137 K N -0.424 119.978 120.400 0.004 0.000 2.575 137 K HA 0.720 5.040 4.320 -0.000 0.000 0.255 137 K C -0.534 176.073 176.600 0.011 0.000 0.953 137 K CA 0.073 56.362 56.287 0.004 0.000 0.840 137 K CB -0.175 32.323 32.500 -0.003 0.000 1.303 137 K HN 0.683 nan 8.250 nan 0.000 0.438 138 E N 1.908 122.117 120.200 0.015 0.000 2.493 138 E HA 0.334 4.684 4.350 -0.000 0.000 0.255 138 E C 0.395 177.008 176.600 0.022 0.000 0.999 138 E CA 0.431 56.843 56.400 0.021 0.000 0.934 138 E CB -0.264 29.448 29.700 0.021 0.000 0.940 138 E HN 1.084 nan 8.360 nan 0.000 0.473 139 N N 0.382 119.101 118.700 0.031 0.000 2.747 139 N HA -0.115 4.625 4.740 -0.000 0.000 0.249 139 N C 0.474 175.999 175.510 0.024 0.000 1.107 139 N CA 1.242 54.314 53.050 0.036 0.000 0.707 139 N CB -1.532 36.977 38.487 0.037 0.000 1.054 139 N HN 1.047 nan 8.380 nan 0.000 0.555 140 G N -0.047 108.760 108.800 0.012 0.000 2.599 140 G HA2 0.471 4.431 3.960 -0.000 0.000 0.264 140 G HA3 0.471 4.431 3.960 -0.000 0.000 0.264 140 G C -2.299 172.587 174.900 -0.023 0.000 1.200 140 G CA -0.749 44.346 45.100 -0.007 0.000 0.896 140 G HN 0.064 nan 8.290 nan 0.000 0.536 141 P HA 0.127 nan 4.420 nan 0.000 0.272 141 P C -0.052 177.175 177.300 -0.121 0.000 1.223 141 P CA -0.288 62.762 63.100 -0.084 0.000 0.784 141 P CB 1.124 32.765 31.700 -0.097 0.000 0.923 142 V N 1.291 121.090 119.914 -0.191 0.000 2.446 142 V HA 0.306 4.426 4.120 -0.000 0.000 0.276 142 V C 1.093 177.067 176.094 -0.200 0.000 1.030 142 V CA 0.544 62.676 62.300 -0.280 0.000 1.033 142 V CB -0.923 30.582 31.823 -0.530 0.000 0.993 142 V HN 0.744 nan 8.190 nan 0.000 0.477 143 K N 5.221 125.525 120.400 -0.160 0.000 2.413 143 K HA 0.725 5.045 4.320 -0.000 0.000 0.257 143 K C -0.930 175.576 176.600 -0.157 0.000 0.946 143 K CA -0.650 55.547 56.287 -0.150 0.000 0.823 143 K CB 1.293 33.726 32.500 -0.112 0.000 1.109 143 K HN 0.514 nan 8.250 nan 0.000 0.427 144 I N 0.845 121.283 120.570 -0.220 0.000 2.581 144 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 144 I C 1.422 177.425 176.117 -0.190 0.000 1.047 144 I CA 0.379 61.504 61.300 -0.292 0.000 1.374 144 I CB 2.222 39.872 38.000 -0.583 0.000 1.423 144 I HN 0.697 nan 8.210 nan 0.000 0.549 145 S N 1.127 116.750 115.700 -0.128 0.000 2.684 145 S HA 0.253 4.723 4.470 -0.000 0.000 0.268 145 S C 0.332 174.925 174.600 -0.010 0.000 1.075 145 S CA -0.125 58.043 58.200 -0.054 0.000 1.184 145 S CB 0.242 63.430 63.200 -0.019 0.000 1.129 145 S HN 0.624 nan 8.310 nan 0.000 0.630 146 S N 2.464 118.178 115.700 0.024 0.000 2.610 146 S HA 0.605 5.075 4.470 -0.000 0.000 0.273 146 S C 0.170 174.793 174.600 0.039 0.000 1.274 146 S CA -0.444 57.800 58.200 0.074 0.000 1.023 146 S CB 1.213 64.516 63.200 0.171 0.000 0.962 146 S HN 0.633 nan 8.310 nan 0.000 0.523 147 K N 0.930 121.350 120.400 0.033 0.000 2.451 147 K HA 0.420 4.740 4.320 -0.000 0.000 0.280 147 K C -0.465 176.143 176.600 0.014 0.000 1.020 147 K CA -0.272 56.024 56.287 0.016 0.000 1.008 147 K CB -0.474 32.037 32.500 0.018 0.000 0.917 147 K HN 0.524 nan 8.250 nan 0.000 0.478 148 V N 2.707 122.630 119.914 0.015 0.000 2.407 148 V HA 0.243 4.363 4.120 -0.000 0.000 0.291 148 V C -0.045 176.057 176.094 0.014 0.000 1.018 148 V CA -1.093 61.224 62.300 0.029 0.000 0.842 148 V CB 1.516 33.379 31.823 0.068 0.000 0.996 148 V HN 0.880 nan 8.190 nan 0.000 0.426 149 N N 1.681 120.383 118.700 0.003 0.000 2.398 149 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 149 N C 0.335 175.853 175.510 0.013 0.000 1.122 149 N CA 0.276 53.329 53.050 0.005 0.000 0.866 149 N CB 0.225 38.712 38.487 -0.001 0.000 0.970 149 N HN 0.743 nan 8.380 nan 0.000 0.462 150 D N 0.626 121.039 120.400 0.021 0.000 2.280 150 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 150 D C 0.971 177.291 176.300 0.032 0.000 1.129 150 D CA -0.008 54.009 54.000 0.029 0.000 0.848 150 D CB 1.206 42.028 40.800 0.036 0.000 1.107 150 D HN 0.122 nan 8.370 nan 0.000 0.471 151 K N 3.408 123.825 120.400 0.028 0.000 2.211 151 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 151 K C 1.745 178.367 176.600 0.037 0.000 1.050 151 K CA 1.126 57.428 56.287 0.026 0.000 0.945 151 K CB -0.299 32.213 32.500 0.020 0.000 0.732 151 K HN 0.502 nan 8.250 nan 0.000 0.451 152 Q N -0.393 119.437 119.800 0.049 0.000 2.163 152 Q HA 0.048 4.388 4.340 -0.000 0.000 0.198 152 Q C 2.267 178.318 176.000 0.086 0.000 0.954 152 Q CA 1.191 57.033 55.803 0.065 0.000 0.851 152 Q CB 0.117 28.898 28.738 0.072 0.000 0.928 152 Q HN 0.413 nan 8.270 nan 0.000 0.459 153 V N 0.635 120.598 119.914 0.082 0.000 2.346 153 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 153 V C 2.219 178.397 176.094 0.139 0.000 1.037 153 V CA 1.505 63.876 62.300 0.118 0.000 1.029 153 V CB -0.478 31.398 31.823 0.089 0.000 0.663 153 V HN 0.247 nan 8.190 nan 0.000 0.454 154 S N -0.201 115.544 115.700 0.075 0.000 2.420 154 S HA -0.283 4.187 4.470 -0.000 0.000 0.237 154 S C 1.957 176.569 174.600 0.020 0.000 1.023 154 S CA 1.930 60.149 58.200 0.031 0.000 0.991 154 S CB -0.261 62.947 63.200 0.013 0.000 0.792 154 S HN 0.716 nan 8.310 nan 0.000 0.488 155 E N 1.217 121.447 120.200 0.049 0.000 2.028 155 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 155 E C 1.676 178.305 176.600 0.048 0.000 0.988 155 E CA 1.132 57.554 56.400 0.037 0.000 0.799 155 E CB -0.635 29.095 29.700 0.050 0.000 0.755 155 E HN 0.441 nan 8.360 nan 0.000 0.447 156 F N 0.967 120.890 119.950 -0.045 0.000 2.154 156 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 156 F C 1.484 177.243 175.800 -0.068 0.000 1.087 156 F CA 1.500 59.462 58.000 -0.064 0.000 1.274 156 F CB -0.096 38.872 39.000 -0.052 0.000 1.009 156 F HN 0.082 nan 8.300 nan 0.000 0.485 157 L N 0.245 121.405 121.223 -0.104 0.000 2.627 157 L HA 0.033 4.373 4.340 -0.000 0.000 0.233 157 L C 0.856 177.590 176.870 -0.227 0.000 1.144 157 L CA -0.011 54.686 54.840 -0.238 0.000 0.892 157 L CB -0.913 41.042 42.059 -0.174 0.000 1.039 157 L HN -0.128 nan 8.230 nan 0.000 0.442 158 K N 1.271 121.559 120.400 -0.187 0.000 2.513 158 K HA -0.156 4.164 4.320 -0.000 0.000 0.275 158 K C 0.521 177.008 176.600 -0.190 0.000 1.025 158 K CA 0.014 56.206 56.287 -0.159 0.000 1.125 158 K CB 0.605 33.020 32.500 -0.140 0.000 0.843 158 K HN 0.076 nan 8.250 nan 0.000 0.486 159 D N 3.053 123.360 120.400 -0.156 0.000 2.158 159 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 159 D C 2.105 178.304 176.300 -0.169 0.000 0.995 159 D CA 1.975 55.882 54.000 -0.156 0.000 0.846 159 D CB 0.084 40.811 40.800 -0.121 0.000 0.941 159 D HN 0.799 nan 8.370 nan 0.000 0.456 160 E N 0.576 120.683 120.200 -0.155 0.000 2.204 160 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 160 E C 1.829 178.299 176.600 -0.216 0.000 0.989 160 E CA 1.184 57.488 56.400 -0.161 0.000 0.824 160 E CB -0.764 28.862 29.700 -0.124 0.000 0.756 160 E HN 0.218 nan 8.360 nan 0.000 0.477 161 N N -0.433 118.119 118.700 -0.247 0.000 2.109 161 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 161 N C 1.749 176.999 175.510 -0.434 0.000 1.034 161 N CA 1.626 54.479 53.050 -0.328 0.000 0.846 161 N CB -0.048 38.217 38.487 -0.371 0.000 1.010 161 N HN 0.292 nan 8.380 nan 0.000 0.425 162 M N 0.826 120.230 119.600 -0.328 0.000 2.476 162 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 162 M C 1.400 177.527 176.300 -0.288 0.000 1.079 162 M CA 0.783 55.968 55.300 -0.191 0.000 1.104 162 M CB -0.858 31.646 32.600 -0.160 0.000 1.409 162 M HN 0.367 nan 8.290 nan 0.000 0.467 163 E N -0.110 119.900 120.200 -0.317 0.000 2.478 163 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 163 E C 1.368 177.764 176.600 -0.341 0.000 1.046 163 E CA 0.588 56.830 56.400 -0.262 0.000 0.870 163 E CB -0.206 29.377 29.700 -0.194 0.000 0.818 163 E HN 0.150 nan 8.360 nan 0.000 0.527 164 K N 0.309 120.341 120.400 -0.612 0.000 2.555 164 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 164 K C -0.376 175.815 176.600 -0.682 0.000 1.032 164 K CA 0.619 56.504 56.287 -0.671 0.000 1.004 164 K CB -0.679 31.341 32.500 -0.800 0.000 0.804 164 K HN 0.302 nan 8.250 nan 0.000 0.496 165 F N 0.223 120.148 119.950 -0.042 0.000 2.563 165 F HA 0.432 4.959 4.527 -0.000 0.000 0.316 165 F C 0.424 176.165 175.800 -0.100 0.000 1.076 165 F CA -1.739 56.259 58.000 -0.003 0.000 0.921 165 F CB 1.238 40.294 39.000 0.094 0.000 1.209 165 F HN -0.007 nan 8.300 nan 0.000 0.462 166 N N -0.441 118.363 118.700 0.175 0.000 2.717 166 N HA 0.593 5.333 4.740 -0.000 0.000 0.314 166 N C -0.590 174.958 175.510 0.064 0.000 1.324 166 N CA -0.728 52.364 53.050 0.070 0.000 0.902 166 N CB 1.098 39.637 38.487 0.087 0.000 1.126 166 N HN 0.435 nan 8.380 nan 0.000 0.579 167 V N -1.869 118.094 119.914 0.082 0.000 3.382 167 V HA 0.200 4.320 4.120 -0.000 0.000 0.296 167 V C -0.035 176.139 176.094 0.134 0.000 1.529 167 V CA -0.314 62.049 62.300 0.105 0.000 1.048 167 V CB -0.812 31.029 31.823 0.030 0.000 0.878 167 V HN 0.773 nan 8.190 nan 0.000 0.442 168 K N 1.857 122.327 120.400 0.116 0.000 2.419 168 K HA -0.181 4.139 4.320 -0.000 0.000 0.258 168 K C -0.184 176.482 176.600 0.110 0.000 1.089 168 K CA 0.301 56.648 56.287 0.101 0.000 1.180 168 K CB -0.208 32.351 32.500 0.098 0.000 0.778 168 K HN 0.347 nan 8.250 nan 0.000 0.492 169 L N 5.536 126.812 121.223 0.089 0.000 2.700 169 L HA 0.076 4.416 4.340 -0.000 0.000 0.276 169 L C 1.264 178.181 176.870 0.077 0.000 1.200 169 L CA 2.209 57.101 54.840 0.087 0.000 0.951 169 L CB -0.187 41.918 42.059 0.077 0.000 1.226 169 L HN 0.949 nan 8.230 nan 0.000 0.489 170 G N 1.883 110.728 108.800 0.074 0.000 2.194 170 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 170 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 170 G C 0.453 175.360 174.900 0.012 0.000 0.987 170 G CA 0.144 45.267 45.100 0.039 0.000 0.635 170 G HN 0.839 nan 8.290 nan 0.000 0.520 171 T N 1.381 115.963 114.554 0.047 0.000 2.910 171 T HA 0.627 4.977 4.350 -0.000 0.000 0.293 171 T C 0.432 175.052 174.700 -0.133 0.000 1.015 171 T CA 0.661 62.775 62.100 0.023 0.000 1.094 171 T CB 1.645 70.586 68.868 0.121 0.000 0.968 171 T HN 1.432 nan 8.240 nan 0.000 0.521 172 S N 1.570 117.107 115.700 -0.272 0.000 2.607 172 S HA 0.813 5.283 4.470 -0.000 0.000 0.273 172 S C -1.794 172.508 174.600 -0.497 0.000 1.148 172 S CA -1.105 56.710 58.200 -0.643 0.000 0.833 172 S CB 2.046 64.987 63.200 -0.431 0.000 1.130 172 S HN 0.428 nan 8.310 nan 0.000 0.470 173 K N 1.547 121.579 120.400 -0.613 0.000 2.523 173 K HA 0.467 4.786 4.320 -0.000 0.000 0.257 173 K C -1.719 174.867 176.600 -0.024 0.000 0.932 173 K CA -0.429 55.712 56.287 -0.243 0.000 0.812 173 K CB 1.818 34.136 32.500 -0.303 0.000 1.326 173 K HN 1.042 nan 8.250 nan 0.000 0.433 174 H N 0.356 119.316 119.070 -0.183 0.000 2.974 174 H HA 0.556 5.112 4.556 -0.000 0.000 0.366 174 H C -1.338 173.886 175.328 -0.173 0.000 1.155 174 H CA -0.682 55.324 56.048 -0.071 0.000 1.186 174 H CB 0.755 30.427 29.762 -0.150 0.000 1.799 174 H HN 0.360 nan 8.280 nan 0.000 0.541 175 F N 0.761 120.563 119.950 -0.248 0.000 2.575 175 F HA 0.458 4.985 4.527 -0.000 0.000 0.330 175 F C -0.626 174.940 175.800 -0.389 0.000 1.056 175 F CA -0.960 56.867 58.000 -0.289 0.000 0.964 175 F CB 1.787 40.629 39.000 -0.264 0.000 1.258 175 F HN 0.356 nan 8.300 nan 0.000 0.484 176 Y N 2.884 123.115 120.300 -0.115 0.000 2.341 176 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 176 Y C 0.197 175.992 175.900 -0.176 0.000 1.014 176 Y CA -0.761 57.238 58.100 -0.169 0.000 1.111 176 Y CB 1.505 39.858 38.460 -0.178 0.000 1.194 176 Y HN 0.418 nan 8.280 nan 0.000 0.462 177 M N 1.071 120.572 119.600 -0.164 0.000 2.716 177 M HA 0.658 5.138 4.480 -0.000 0.000 0.278 177 M C -2.036 174.089 176.300 -0.293 0.000 1.281 177 M CA -0.867 54.340 55.300 -0.155 0.000 0.814 177 M CB 2.212 34.719 32.600 -0.154 0.000 1.719 177 M HN 0.317 nan 8.290 nan 0.000 0.457 178 F N 2.711 122.670 119.950 0.015 0.000 2.410 178 F HA 0.373 4.899 4.527 -0.000 0.000 0.349 178 F C 0.730 176.533 175.800 0.004 0.000 1.117 178 F CA -0.218 57.791 58.000 0.015 0.000 1.104 178 F CB 0.881 39.895 39.000 0.022 0.000 1.122 178 F HN 0.733 nan 8.300 nan 0.000 0.483 179 N N 1.224 120.020 118.700 0.160 0.000 2.381 179 N HA 0.014 4.754 4.740 -0.000 0.000 0.289 179 N C 0.579 176.157 175.510 0.113 0.000 1.288 179 N CA -0.202 52.909 53.050 0.101 0.000 0.960 179 N CB 0.157 38.676 38.487 0.053 0.000 1.116 179 N HN 0.445 nan 8.380 nan 0.000 0.557 180 D N -1.115 119.328 120.400 0.073 0.000 2.263 180 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 180 D C -0.091 176.241 176.300 0.055 0.000 0.971 180 D CA 1.036 55.069 54.000 0.056 0.000 0.867 180 D CB -0.229 40.594 40.800 0.038 0.000 0.929 180 D HN 0.515 nan 8.370 nan 0.000 0.492 181 N N 0.214 118.955 118.700 0.070 0.000 2.635 181 N HA 0.052 4.792 4.740 -0.000 0.000 0.307 181 N C 0.201 175.767 175.510 0.093 0.000 1.433 181 N CA 0.114 53.201 53.050 0.062 0.000 0.973 181 N CB 0.810 39.327 38.487 0.050 0.000 1.304 181 N HN 0.040 nan 8.380 nan 0.000 0.507 182 K N 0.251 120.713 120.400 0.103 0.000 3.010 182 K HA -0.257 4.063 4.320 -0.000 0.000 0.255 182 K C -0.600 176.198 176.600 0.330 0.000 0.929 182 K CA 1.464 57.815 56.287 0.106 0.000 0.687 182 K CB -2.584 29.888 32.500 -0.047 0.000 1.304 182 K HN 0.626 nan 8.250 nan 0.000 0.479 183 N N -0.372 118.550 118.700 0.370 0.000 2.321 183 N HA 0.415 5.155 4.740 -0.000 0.000 0.299 183 N C -0.662 174.927 175.510 0.131 0.000 1.048 183 N CA -0.527 52.690 53.050 0.278 0.000 0.836 183 N CB 2.067 40.630 38.487 0.127 0.000 1.269 183 N HN 0.218 nan 8.380 nan 0.000 0.486 184 S N 1.434 117.090 115.700 -0.073 0.000 2.465 184 S HA 0.280 4.750 4.470 -0.000 0.000 0.280 184 S C -0.114 174.401 174.600 -0.142 0.000 1.232 184 S CA -0.686 57.296 58.200 -0.363 0.000 1.066 184 S CB -0.356 62.642 63.200 -0.336 0.000 0.929 184 S HN 0.353 nan 8.310 nan 0.000 0.494 185 V N 2.358 122.161 119.914 -0.184 0.000 2.960 185 V HA 1.020 5.140 4.120 -0.000 0.000 0.315 185 V C -0.140 175.741 176.094 -0.355 0.000 1.087 185 V CA -1.237 60.951 62.300 -0.186 0.000 0.982 185 V CB 1.490 33.238 31.823 -0.125 0.000 1.039 185 V HN 0.846 nan 8.190 nan 0.000 0.437 186 A N 2.148 124.690 122.820 -0.464 0.000 2.342 186 A HA 0.896 5.216 4.320 -0.000 0.000 0.323 186 A C -0.829 176.561 177.584 -0.324 0.000 1.125 186 A CA -0.683 50.967 52.037 -0.644 0.000 0.785 186 A CB 1.668 20.011 19.000 -1.094 0.000 1.221 186 A HN 1.346 nan 8.150 nan 0.000 0.463 187 V N 1.991 121.740 119.914 -0.274 0.000 2.569 187 V HA 0.777 4.897 4.120 -0.000 0.000 0.301 187 V C 0.539 176.697 176.094 0.108 0.000 1.044 187 V CA 0.316 62.571 62.300 -0.075 0.000 0.874 187 V CB 1.519 33.282 31.823 -0.100 0.000 1.002 187 V HN 1.381 nan 8.190 nan 0.000 0.424 188 G N 3.191 112.134 108.800 0.238 0.000 2.975 188 G HA2 0.804 4.764 3.960 -0.000 0.000 0.291 188 G HA3 0.804 4.764 3.960 -0.000 0.000 0.291 188 G C -1.721 173.396 174.900 0.362 0.000 1.334 188 G CA -0.597 44.687 45.100 0.307 0.000 0.843 188 G HN 0.956 nan 8.290 nan 0.000 0.548 189 Y N -1.639 118.752 120.300 0.151 0.000 2.571 189 Y HA 0.752 5.302 4.550 -0.000 0.000 0.341 189 Y C -1.428 174.499 175.900 0.045 0.000 1.076 189 Y CA -1.429 56.750 58.100 0.132 0.000 1.029 189 Y CB 1.792 40.321 38.460 0.115 0.000 1.308 189 Y HN 0.448 nan 8.280 nan 0.000 0.461 190 V N 2.967 122.901 119.914 0.034 0.000 2.448 190 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 190 V C 0.501 176.743 176.094 0.246 0.000 1.025 190 V CA -0.496 61.775 62.300 -0.049 0.000 0.859 190 V CB 1.495 33.280 31.823 -0.062 0.000 0.988 190 V HN 1.135 nan 8.190 nan 0.000 0.431 191 G N 2.166 111.147 108.800 0.302 0.000 2.354 191 G HA2 0.245 4.205 3.960 -0.000 0.000 0.266 191 G HA3 0.245 4.205 3.960 -0.000 0.000 0.266 191 G C 0.289 175.288 174.900 0.165 0.000 1.242 191 G CA -0.127 45.160 45.100 0.312 0.000 0.923 191 G HN 0.877 nan 8.290 nan 0.000 0.476 192 C N 3.286 122.669 119.300 0.138 0.000 2.395 192 C HA 0.624 5.084 4.460 -0.000 0.000 0.315 192 C C 1.651 176.696 174.990 0.092 0.000 1.399 192 C CA -0.031 59.052 59.018 0.108 0.000 1.788 192 C CB -1.777 26.023 27.740 0.101 0.000 2.564 192 C HN 1.350 nan 8.230 nan 0.000 0.552 193 G N 1.897 110.751 108.800 0.090 0.000 2.601 193 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.261 193 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.261 193 G C 0.660 175.597 174.900 0.060 0.000 1.289 193 G CA 0.304 45.448 45.100 0.073 0.000 0.920 193 G HN 0.502 nan 8.290 nan 0.000 0.571 194 S N -0.985 114.746 115.700 0.051 0.000 2.559 194 S HA 0.361 4.831 4.470 -0.000 0.000 0.226 194 S C 0.663 175.287 174.600 0.041 0.000 1.030 194 S CA 0.562 58.787 58.200 0.041 0.000 0.956 194 S CB 0.900 64.120 63.200 0.033 0.000 0.900 194 S HN 0.985 nan 8.310 nan 0.000 0.510 195 V N 2.455 122.397 119.914 0.047 0.000 2.530 195 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 195 V C 1.407 177.532 176.094 0.052 0.000 1.048 195 V CA -0.095 62.233 62.300 0.047 0.000 0.997 195 V CB 0.722 32.575 31.823 0.049 0.000 0.987 195 V HN 0.345 nan 8.190 nan 0.000 0.477 196 A N 2.855 125.704 122.820 0.048 0.000 1.929 196 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 196 A C 0.978 178.598 177.584 0.059 0.000 1.176 196 A CA 0.894 52.961 52.037 0.051 0.000 0.628 196 A CB -0.185 18.841 19.000 0.043 0.000 0.816 196 A HN 0.790 nan 8.150 nan 0.000 0.444 197 D N 0.738 121.171 120.400 0.056 0.000 2.456 197 D HA 0.397 5.037 4.640 -0.000 0.000 0.219 197 D C -0.557 175.781 176.300 0.062 0.000 1.126 197 D CA 0.040 54.075 54.000 0.058 0.000 0.890 197 D CB 0.541 41.372 40.800 0.051 0.000 1.025 197 D HN 0.220 nan 8.370 nan 0.000 0.511 198 L N 2.004 123.272 121.223 0.074 0.000 2.453 198 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 198 L C 1.371 178.275 176.870 0.057 0.000 1.182 198 L CA -0.040 54.847 54.840 0.079 0.000 0.858 198 L CB 0.609 42.735 42.059 0.111 0.000 1.120 198 L HN 0.334 nan 8.230 nan 0.000 0.474 199 S N 2.091 117.822 115.700 0.052 0.000 2.624 199 S HA 0.042 4.512 4.470 -0.000 0.000 0.263 199 S C 1.015 175.596 174.600 -0.031 0.000 1.287 199 S CA -0.444 57.770 58.200 0.023 0.000 0.990 199 S CB 1.383 64.614 63.200 0.051 0.000 0.950 199 S HN 0.734 nan 8.310 nan 0.000 0.561 200 E N 1.516 121.638 120.200 -0.130 0.000 2.058 200 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 200 E C 2.040 178.601 176.600 -0.064 0.000 0.997 200 E CA 1.930 58.127 56.400 -0.339 0.000 0.801 200 E CB -1.085 28.340 29.700 -0.458 0.000 0.746 200 E HN 0.800 nan 8.360 nan 0.000 0.450 201 A N 1.487 124.329 122.820 0.036 0.000 1.933 201 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 201 A C 1.958 179.617 177.584 0.125 0.000 1.175 201 A CA 1.904 54.008 52.037 0.112 0.000 0.628 201 A CB -0.475 18.596 19.000 0.118 0.000 0.814 201 A HN 0.327 nan 8.150 nan 0.000 0.444 202 D N -0.929 119.535 120.400 0.106 0.000 2.103 202 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 202 D C 1.847 178.238 176.300 0.151 0.000 0.978 202 D CA 1.611 55.679 54.000 0.113 0.000 0.829 202 D CB -0.441 40.417 40.800 0.096 0.000 0.981 202 D HN 0.364 nan 8.370 nan 0.000 0.464 203 M N 1.742 121.455 119.600 0.188 0.000 2.143 203 M HA -0.197 4.283 4.480 -0.000 0.000 0.258 203 M C 1.647 178.139 176.300 0.321 0.000 1.071 203 M CA 1.533 57.011 55.300 0.296 0.000 1.088 203 M CB -0.244 32.579 32.600 0.372 0.000 1.360 203 M HN -0.161 nan 8.290 nan 0.000 0.404 204 K N -0.782 119.819 120.400 0.335 0.000 2.026 204 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 204 K C 2.143 178.812 176.600 0.116 0.000 1.048 204 K CA 1.666 58.088 56.287 0.226 0.000 0.929 204 K CB -0.290 32.352 32.500 0.235 0.000 0.713 204 K HN 0.453 nan 8.250 nan 0.000 0.439 205 R N 0.584 121.154 120.500 0.117 0.000 2.096 205 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 205 R C 2.380 178.712 176.300 0.052 0.000 1.127 205 R CA 0.997 57.141 56.100 0.073 0.000 0.968 205 R CB -0.509 29.836 30.300 0.075 0.000 0.861 205 R HN 0.011 nan 8.270 nan 0.000 0.440 206 V N 0.651 120.618 119.914 0.088 0.000 2.255 206 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 206 V C 2.349 178.463 176.094 0.033 0.000 1.051 206 V CA 1.781 64.132 62.300 0.085 0.000 1.018 206 V CB -0.275 31.645 31.823 0.162 0.000 0.641 206 V HN 0.135 nan 8.190 nan 0.000 0.445 207 V N -0.599 119.320 119.914 0.010 0.000 2.427 207 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 207 V C 2.261 178.254 176.094 -0.168 0.000 1.051 207 V CA 1.646 63.851 62.300 -0.159 0.000 1.048 207 V CB -0.423 31.212 31.823 -0.313 0.000 0.666 207 V HN 0.430 nan 8.190 nan 0.000 0.456 208 L N 0.094 121.260 121.223 -0.096 0.000 1.989 208 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 208 L C 2.789 179.587 176.870 -0.121 0.000 1.071 208 L CA 2.176 56.959 54.840 -0.095 0.000 0.749 208 L CB -0.774 41.264 42.059 -0.035 0.000 0.890 208 L HN 0.498 nan 8.230 nan 0.000 0.431 209 S N 0.167 115.809 115.700 -0.096 0.000 2.353 209 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 209 S C 2.035 176.526 174.600 -0.182 0.000 1.035 209 S CA 1.569 59.698 58.200 -0.117 0.000 1.025 209 S CB -0.411 62.733 63.200 -0.094 0.000 0.902 209 S HN 0.248 nan 8.310 nan 0.000 0.440 210 L N 1.660 122.768 121.223 -0.192 0.000 1.991 210 L HA -0.151 4.189 4.340 -0.000 0.000 0.221 210 L C 2.542 179.216 176.870 -0.326 0.000 1.079 210 L CA 2.284 56.973 54.840 -0.252 0.000 0.778 210 L CB -0.952 40.972 42.059 -0.226 0.000 0.893 210 L HN 0.309 nan 8.230 nan 0.000 0.437 211 V N -1.017 118.689 119.914 -0.348 0.000 2.282 211 V HA -0.398 3.722 4.120 -0.000 0.000 0.249 211 V C 2.437 178.237 176.094 -0.489 0.000 1.057 211 V CA 2.365 64.385 62.300 -0.467 0.000 1.032 211 V CB -1.178 30.393 31.823 -0.419 0.000 0.645 211 V HN 0.616 nan 8.190 nan 0.000 0.447 212 T N -0.242 114.130 114.554 -0.303 0.000 2.684 212 T HA -0.372 3.978 4.350 -0.000 0.000 0.267 212 T C 1.812 176.411 174.700 -0.168 0.000 1.032 212 T CA 2.541 64.538 62.100 -0.172 0.000 1.155 212 T CB -0.347 68.451 68.868 -0.116 0.000 0.857 212 T HN 0.364 nan 8.240 nan 0.000 0.457 213 M N 0.041 119.484 119.600 -0.261 0.000 2.123 213 M HA 0.071 4.551 4.480 -0.000 0.000 0.263 213 M C 2.170 178.338 176.300 -0.221 0.000 1.069 213 M CA 1.361 56.474 55.300 -0.313 0.000 1.133 213 M CB -0.404 31.885 32.600 -0.517 0.000 1.356 213 M HN 0.189 nan 8.290 nan 0.000 0.415 214 L N -1.067 119.995 121.223 -0.268 0.000 2.187 214 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 214 L C 2.374 179.289 176.870 0.075 0.000 1.100 214 L CA 0.954 55.691 54.840 -0.170 0.000 0.765 214 L CB -1.318 40.471 42.059 -0.450 0.000 0.904 214 L HN 0.367 nan 8.230 nan 0.000 0.437 215 H N 0.139 119.188 119.070 -0.036 0.000 2.395 215 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 215 H C 1.917 177.216 175.328 -0.050 0.000 1.070 215 H CA 1.355 57.378 56.048 -0.041 0.000 1.356 215 H CB -0.489 29.248 29.762 -0.041 0.000 1.401 215 H HN 0.508 nan 8.280 nan 0.000 0.524 216 D N 0.685 121.134 120.400 0.082 0.000 2.336 216 D HA 0.072 4.712 4.640 -0.000 0.000 0.228 216 D C 0.184 176.519 176.300 0.059 0.000 1.120 216 D CA -0.181 53.849 54.000 0.049 0.000 0.839 216 D CB -0.126 40.703 40.800 0.049 0.000 0.932 216 D HN 0.249 nan 8.370 nan 0.000 0.509 217 N N -0.115 118.618 118.700 0.056 0.000 2.324 217 N HA 0.275 5.015 4.740 -0.000 0.000 0.285 217 N C -1.454 174.092 175.510 0.060 0.000 1.076 217 N CA -0.509 52.594 53.050 0.088 0.000 0.864 217 N CB 2.293 40.853 38.487 0.122 0.000 1.632 217 N HN 0.050 nan 8.380 nan 0.000 0.478 218 K N 1.989 122.427 120.400 0.062 0.000 2.312 218 K HA 0.499 4.819 4.320 -0.000 0.000 0.287 218 K C -0.888 175.759 176.600 0.078 0.000 1.062 218 K CA 0.073 56.392 56.287 0.052 0.000 0.934 218 K CB 0.628 33.150 32.500 0.037 0.000 1.027 218 K HN 0.362 nan 8.250 nan 0.000 0.478 219 L N 2.538 123.803 121.223 0.071 0.000 2.470 219 L HA 0.203 4.543 4.340 -0.000 0.000 0.268 219 L C 1.092 178.017 176.870 0.091 0.000 0.964 219 L CA -0.562 54.321 54.840 0.072 0.000 0.839 219 L CB 2.075 44.156 42.059 0.037 0.000 1.276 219 L HN 0.706 nan 8.230 nan 0.000 0.403 220 S N 1.247 117.005 115.700 0.097 0.000 2.382 220 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 220 S C 0.617 175.329 174.600 0.187 0.000 1.027 220 S CA 0.851 59.137 58.200 0.142 0.000 0.991 220 S CB 0.063 63.336 63.200 0.122 0.000 0.823 220 S HN 0.652 nan 8.310 nan 0.000 0.469 221 K N -0.124 120.349 120.400 0.121 0.000 2.468 221 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 221 K C -2.081 174.545 176.600 0.044 0.000 0.932 221 K CA -0.994 55.367 56.287 0.124 0.000 0.794 221 K CB 1.738 34.294 32.500 0.092 0.000 1.241 221 K HN 0.218 nan 8.250 nan 0.000 0.428 222 L N 2.954 124.193 121.223 0.027 0.000 2.296 222 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 222 L C -1.182 175.689 176.870 0.001 0.000 1.023 222 L CA 0.230 55.049 54.840 -0.035 0.000 0.812 222 L CB 1.889 43.876 42.059 -0.121 0.000 1.223 222 L HN 0.623 nan 8.230 nan 0.000 0.421 223 T N 4.670 119.216 114.554 -0.012 0.000 2.772 223 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 223 T C -0.377 174.293 174.700 -0.050 0.000 0.994 223 T CA -0.411 61.709 62.100 0.034 0.000 0.951 223 T CB 1.108 70.017 68.868 0.068 0.000 0.933 223 T HN 0.331 nan 8.240 nan 0.000 0.447 224 V N 4.018 123.921 119.914 -0.019 0.000 2.472 224 V HA 0.501 4.621 4.120 -0.000 0.000 0.290 224 V C -0.094 175.899 176.094 -0.169 0.000 1.037 224 V CA -0.702 61.500 62.300 -0.163 0.000 0.908 224 V CB 1.804 33.536 31.823 -0.151 0.000 0.985 224 V HN 0.682 nan 8.190 nan 0.000 0.454 225 V N 5.037 124.712 119.914 -0.398 0.000 2.407 225 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 225 V C -0.721 175.226 176.094 -0.245 0.000 1.018 225 V CA -0.478 61.673 62.300 -0.248 0.000 0.842 225 V CB 1.366 32.855 31.823 -0.557 0.000 0.996 225 V HN 0.670 nan 8.190 nan 0.000 0.426 226 F N 3.175 123.099 119.950 -0.044 0.000 2.404 226 F HA 0.375 4.902 4.527 -0.000 0.000 0.359 226 F C 1.272 177.080 175.800 0.014 0.000 1.134 226 F CA -0.112 57.851 58.000 -0.061 0.000 1.160 226 F CB 0.766 39.676 39.000 -0.150 0.000 1.186 226 F HN 0.546 nan 8.300 nan 0.000 0.526 227 E N 3.712 124.004 120.200 0.155 0.000 2.499 227 E HA 0.174 4.524 4.350 -0.000 0.000 0.199 227 E C 0.201 176.869 176.600 0.114 0.000 1.016 227 E CA -0.041 56.443 56.400 0.140 0.000 0.933 227 E CB 0.403 30.190 29.700 0.146 0.000 1.050 227 E HN 0.583 nan 8.360 nan 0.000 0.462 228 I N -2.159 118.493 120.570 0.136 0.000 2.947 228 I HA 0.427 4.597 4.170 -0.000 0.000 0.314 228 I C -0.210 175.982 176.117 0.125 0.000 1.028 228 I CA -1.269 60.105 61.300 0.124 0.000 1.077 228 I CB 1.145 39.222 38.000 0.130 0.000 1.274 228 I HN -0.281 nan 8.210 nan 0.000 0.485 229 N N 2.996 121.754 118.700 0.096 0.000 2.426 229 N HA 0.450 5.190 4.740 -0.000 0.000 0.257 229 N C -0.652 174.907 175.510 0.082 0.000 1.002 229 N CA -0.314 52.782 53.050 0.076 0.000 0.942 229 N CB 1.767 40.293 38.487 0.065 0.000 1.112 229 N HN 0.607 nan 8.380 nan 0.000 0.499 230 V N -0.804 119.143 119.914 0.055 0.000 2.715 230 V HA 0.513 4.633 4.120 -0.000 0.000 0.310 230 V C 0.252 176.432 176.094 0.144 0.000 1.054 230 V CA -1.049 61.299 62.300 0.080 0.000 0.928 230 V CB 2.192 34.051 31.823 0.060 0.000 1.007 230 V HN 0.392 nan 8.190 nan 0.000 0.437 231 D N 2.124 122.618 120.400 0.157 0.000 2.400 231 D HA 0.127 4.767 4.640 -0.000 0.000 0.238 231 D C 1.103 177.566 176.300 0.272 0.000 1.157 231 D CA 0.141 54.236 54.000 0.158 0.000 0.889 231 D CB 1.491 42.360 40.800 0.115 0.000 1.199 231 D HN 0.719 nan 8.370 nan 0.000 0.436 232 K N 1.910 122.397 120.400 0.146 0.000 2.103 232 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 232 K C 1.508 178.255 176.600 0.244 0.000 1.048 232 K CA 0.957 57.326 56.287 0.137 0.000 0.930 232 K CB 0.073 32.508 32.500 -0.108 0.000 0.716 232 K HN 0.323 nan 8.250 nan 0.000 0.444 233 N N 0.927 119.726 118.700 0.164 0.000 2.171 233 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 233 N C 1.685 177.328 175.510 0.221 0.000 1.021 233 N CA 0.714 53.861 53.050 0.162 0.000 0.854 233 N CB -0.227 38.322 38.487 0.104 0.000 0.994 233 N HN 0.031 nan 8.380 nan 0.000 0.426 234 L N 0.474 121.824 121.223 0.212 0.000 2.046 234 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 234 L C 1.964 179.036 176.870 0.337 0.000 1.077 234 L CA 1.276 56.256 54.840 0.234 0.000 0.747 234 L CB -1.128 41.031 42.059 0.166 0.000 0.896 234 L HN 0.075 nan 8.230 nan 0.000 0.432 235 F N 0.228 120.267 119.950 0.148 0.000 2.202 235 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 235 F C 2.689 178.590 175.800 0.169 0.000 1.082 235 F CA 1.820 59.859 58.000 0.066 0.000 1.313 235 F CB -0.263 38.700 39.000 -0.062 0.000 1.024 235 F HN 0.086 nan 8.300 nan 0.000 0.495 236 R N -0.503 120.106 120.500 0.182 0.000 2.062 236 R HA -0.209 4.131 4.340 -0.000 0.000 0.231 236 R C 2.417 178.759 176.300 0.071 0.000 1.136 236 R CA 1.874 58.010 56.100 0.060 0.000 0.948 236 R CB -1.025 29.337 30.300 0.103 0.000 0.845 236 R HN 0.381 nan 8.270 nan 0.000 0.430 237 F N 1.013 120.995 119.950 0.054 0.000 2.085 237 F HA -0.334 4.193 4.527 -0.000 0.000 0.299 237 F C 1.977 177.784 175.800 0.013 0.000 1.096 237 F CA 2.104 60.138 58.000 0.057 0.000 1.227 237 F CB -0.667 38.383 39.000 0.084 0.000 0.983 237 F HN 0.131 nan 8.300 nan 0.000 0.482 238 F N 0.401 120.357 119.950 0.010 0.000 2.091 238 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 238 F C 1.821 177.386 175.800 -0.392 0.000 1.103 238 F CA 2.034 59.956 58.000 -0.131 0.000 1.228 238 F CB -0.750 38.234 39.000 -0.026 0.000 0.984 238 F HN 0.005 nan 8.300 nan 0.000 0.477 239 L N 0.705 121.652 121.223 -0.461 0.000 2.005 239 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 239 L C 2.409 178.785 176.870 -0.825 0.000 1.072 239 L CA 2.180 56.516 54.840 -0.840 0.000 0.744 239 L CB -1.080 40.634 42.059 -0.576 0.000 0.895 239 L HN 0.161 nan 8.230 nan 0.000 0.433 240 E N -1.181 118.835 120.200 -0.306 0.000 2.130 240 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 240 E C 1.988 178.516 176.600 -0.121 0.000 0.998 240 E CA 1.812 58.213 56.400 0.001 0.000 0.806 240 E CB -0.351 29.387 29.700 0.064 0.000 0.738 240 E HN 0.479 nan 8.360 nan 0.000 0.459 241 T N 1.294 115.568 114.554 -0.466 0.000 2.812 241 T HA -0.083 4.267 4.350 -0.000 0.000 0.264 241 T C 1.760 176.256 174.700 -0.340 0.000 1.042 241 T CA 0.581 62.416 62.100 -0.441 0.000 1.140 241 T CB -0.183 68.213 68.868 -0.788 0.000 0.870 241 T HN 0.015 nan 8.240 nan 0.000 0.445 242 L N 1.063 121.905 121.223 -0.635 0.000 1.955 242 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 242 L C 1.958 178.612 176.870 -0.360 0.000 1.072 242 L CA 1.885 56.324 54.840 -0.669 0.000 0.755 242 L CB -1.191 40.224 42.059 -1.073 0.000 0.888 242 L HN 0.137 nan 8.230 nan 0.000 0.432 243 F N -1.020 118.754 119.950 -0.293 0.000 2.063 243 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 243 F C 2.481 178.126 175.800 -0.258 0.000 1.109 243 F CA 1.797 59.540 58.000 -0.429 0.000 1.212 243 F CB -1.744 36.717 39.000 -0.898 0.000 0.973 243 F HN 0.193 nan 8.300 nan 0.000 0.480 244 Y N 1.365 121.757 120.300 0.153 0.000 2.014 244 Y HA -0.273 4.277 4.550 -0.000 0.000 0.270 244 Y C 2.565 178.543 175.900 0.130 0.000 1.145 244 Y CA 2.128 60.388 58.100 0.268 0.000 1.106 244 Y CB -0.678 37.898 38.460 0.193 0.000 0.968 244 Y HN -0.027 nan 8.280 nan 0.000 0.484 245 E N -0.895 119.282 120.200 -0.037 0.000 2.130 245 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 245 E C 2.072 178.661 176.600 -0.019 0.000 0.998 245 E CA 1.580 57.924 56.400 -0.094 0.000 0.806 245 E CB -0.869 28.791 29.700 -0.066 0.000 0.738 245 E HN 0.651 nan 8.360 nan 0.000 0.459 246 Y N 0.933 121.144 120.300 -0.148 0.000 2.184 246 Y HA -0.042 4.508 4.550 -0.000 0.000 0.290 246 Y C 1.120 177.092 175.900 0.120 0.000 1.129 246 Y CA 0.380 58.440 58.100 -0.067 0.000 1.144 246 Y CB -0.309 38.093 38.460 -0.095 0.000 0.995 246 Y HN -0.019 nan 8.280 nan 0.000 0.513 247 M N 1.415 120.974 119.600 -0.069 0.000 2.251 247 M HA 0.079 4.559 4.480 -0.000 0.000 0.343 247 M C -0.789 175.446 176.300 -0.108 0.000 1.245 247 M CA 0.947 56.119 55.300 -0.214 0.000 1.061 247 M CB 0.115 32.433 32.600 -0.470 0.000 1.723 247 M HN 0.156 nan 8.290 nan 0.000 0.449 248 T N 4.300 118.836 114.554 -0.030 0.000 2.934 248 T HA 0.159 4.509 4.350 -0.000 0.000 0.328 248 T C -1.009 173.725 174.700 0.057 0.000 1.068 248 T CA -0.670 61.435 62.100 0.008 0.000 1.018 248 T CB 0.327 69.158 68.868 -0.063 0.000 1.009 248 T HN 0.614 nan 8.240 nan 0.000 0.471 249 D N 3.181 123.656 120.400 0.124 0.000 2.359 249 D HA -0.022 4.618 4.640 -0.000 0.000 0.273 249 D C 0.594 176.904 176.300 0.017 0.000 1.362 249 D CA 0.272 54.334 54.000 0.104 0.000 1.010 249 D CB 0.527 41.367 40.800 0.067 0.000 1.090 249 D HN 0.547 nan 8.370 nan 0.000 0.521 250 E N 3.104 123.289 120.200 -0.026 0.000 2.585 250 E HA 0.107 4.457 4.350 -0.000 0.000 0.206 250 E C 1.256 177.773 176.600 -0.138 0.000 1.007 250 E CA -0.258 56.111 56.400 -0.052 0.000 1.028 250 E CB 0.556 30.233 29.700 -0.038 0.000 1.087 250 E HN 0.385 nan 8.360 nan 0.000 0.455 251 R N -0.143 120.182 120.500 -0.292 0.000 2.115 251 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 251 R C 0.941 176.876 176.300 -0.608 0.000 1.111 251 R CA 1.165 56.919 56.100 -0.575 0.000 0.976 251 R CB 0.012 29.715 30.300 -0.995 0.000 0.870 251 R HN 0.144 nan 8.270 nan 0.000 0.445 252 F N 0.514 120.385 119.950 -0.131 0.000 2.639 252 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 252 F C 0.226 175.984 175.800 -0.068 0.000 1.097 252 F CA -0.377 57.539 58.000 -0.140 0.000 1.294 252 F CB 0.525 39.406 39.000 -0.199 0.000 1.027 252 F HN -0.393 nan 8.300 nan 0.000 0.550 253 K N 1.669 122.096 120.400 0.044 0.000 2.248 253 K HA 0.255 4.575 4.320 -0.000 0.000 0.281 253 K C 0.557 177.164 176.600 0.012 0.000 1.054 253 K CA -0.107 56.197 56.287 0.028 0.000 0.903 253 K CB 1.359 33.861 32.500 0.003 0.000 1.077 253 K HN 0.184 nan 8.250 nan 0.000 0.474 263 Y N 2.270 122.579 120.300 0.015 0.000 2.419 263 Y HA 0.470 5.020 4.550 -0.000 0.000 0.328 263 Y C 0.732 176.706 175.900 0.124 0.000 1.162 263 Y CA -0.845 57.299 58.100 0.073 0.000 1.174 263 Y CB 1.090 39.521 38.460 -0.049 0.000 1.228 263 Y HN 0.143 nan 8.280 nan 0.000 0.473 264 I N -0.099 120.680 120.570 0.349 0.000 2.775 264 I HA 0.028 4.198 4.170 -0.000 0.000 0.290 264 I C 0.377 176.585 176.117 0.152 0.000 1.203 264 I CA 0.085 61.510 61.300 0.208 0.000 1.433 264 I CB 0.659 38.744 38.000 0.142 0.000 1.354 264 I HN 0.666 nan 8.210 nan 0.000 0.579 265 K N 3.524 123.963 120.400 0.065 0.000 2.404 265 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 265 K C -0.447 175.873 176.600 -0.467 0.000 1.023 265 K CA 0.120 56.313 56.287 -0.157 0.000 1.094 265 K CB 0.092 32.490 32.500 -0.170 0.000 0.841 265 K HN 0.626 nan 8.250 nan 0.000 0.523 266 H N -0.339 118.770 119.070 0.064 0.000 2.865 266 H HA 0.279 4.835 4.556 -0.000 0.000 0.362 266 H C -1.627 173.725 175.328 0.041 0.000 1.114 266 H CA -1.023 55.055 56.048 0.050 0.000 1.208 266 H CB 2.005 31.798 29.762 0.052 0.000 1.727 266 H HN -0.126 nan 8.280 nan 0.000 0.534 267 L N 1.776 123.086 121.223 0.146 0.000 2.441 267 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 267 L C -0.427 176.471 176.870 0.046 0.000 0.973 267 L CA -0.205 54.687 54.840 0.086 0.000 0.842 267 L CB 1.664 43.773 42.059 0.084 0.000 1.239 267 L HN 0.756 nan 8.230 nan 0.000 0.406 268 G N 4.382 113.207 108.800 0.042 0.000 2.335 268 G HA2 0.584 4.544 3.960 -0.000 0.000 0.316 268 G HA3 0.584 4.544 3.960 -0.000 0.000 0.316 268 G C -1.300 173.593 174.900 -0.011 0.000 1.129 268 G CA -0.455 44.621 45.100 -0.041 0.000 0.899 268 G HN 0.466 nan 8.290 nan 0.000 0.448 269 V N 2.875 122.707 119.914 -0.138 0.000 2.417 269 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 269 V C -1.028 175.007 176.094 -0.098 0.000 1.024 269 V CA -0.772 61.555 62.300 0.045 0.000 0.861 269 V CB 1.041 32.976 31.823 0.185 0.000 0.985 269 V HN 0.655 nan 8.190 nan 0.000 0.436 270 Y N 5.338 125.718 120.300 0.134 0.000 2.342 270 Y HA 0.717 5.267 4.550 -0.000 0.000 0.338 270 Y C -0.003 175.986 175.900 0.149 0.000 0.965 270 Y CA -0.239 57.935 58.100 0.124 0.000 1.159 270 Y CB 1.661 40.171 38.460 0.084 0.000 1.157 270 Y HN 0.581 nan 8.280 nan 0.000 0.486 271 I N 2.427 123.053 120.570 0.094 0.000 2.994 271 I HA 0.396 4.566 4.170 -0.000 0.000 0.306 271 I C -1.135 174.949 176.117 -0.055 0.000 1.195 271 I CA -0.880 60.353 61.300 -0.112 0.000 1.001 271 I CB 1.692 39.290 38.000 -0.670 0.000 1.244 271 I HN 0.456 nan 8.210 nan 0.000 0.437 272 N N 4.673 123.341 118.700 -0.053 0.000 2.497 272 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 272 N C -0.713 174.835 175.510 0.063 0.000 1.142 272 N CA 0.538 53.601 53.050 0.021 0.000 0.965 272 N CB 0.072 38.584 38.487 0.042 0.000 1.077 272 N HN 0.593 nan 8.380 nan 0.000 0.462 273 N N 0.830 119.570 118.700 0.068 0.000 2.780 273 N HA -0.193 4.547 4.740 -0.000 0.000 0.247 273 N C 0.657 176.236 175.510 0.114 0.000 1.076 273 N CA 0.719 53.813 53.050 0.073 0.000 0.688 273 N CB -1.354 37.171 38.487 0.063 0.000 0.957 273 N HN 0.643 nan 8.380 nan 0.000 0.551 274 A N 0.431 123.285 122.820 0.057 0.000 1.929 274 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 274 A C 1.893 179.497 177.584 0.033 0.000 1.211 274 A CA 2.157 54.205 52.037 0.018 0.000 0.657 274 A CB -0.234 18.758 19.000 -0.014 0.000 0.827 274 A HN 0.526 nan 8.150 nan 0.000 0.462 275 D N -0.984 119.418 120.400 0.004 0.000 2.178 275 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 275 D C 1.835 178.088 176.300 -0.078 0.000 0.974 275 D CA 1.795 55.780 54.000 -0.025 0.000 0.841 275 D CB -0.253 40.535 40.800 -0.021 0.000 0.953 275 D HN 0.650 nan 8.370 nan 0.000 0.478 276 T N -2.246 112.219 114.554 -0.149 0.000 3.400 276 T HA -0.083 4.267 4.350 -0.000 0.000 0.254 276 T C 0.975 175.326 174.700 -0.581 0.000 1.153 276 T CA 0.471 62.372 62.100 -0.332 0.000 1.012 276 T CB -0.382 68.235 68.868 -0.418 0.000 0.994 276 T HN 0.173 nan 8.240 nan 0.000 0.555 277 Y N -0.336 119.832 120.300 -0.221 0.000 2.437 277 Y HA 0.428 4.978 4.550 -0.000 0.000 0.266 277 Y C 2.086 177.926 175.900 -0.101 0.000 1.077 277 Y CA -0.968 56.944 58.100 -0.313 0.000 1.235 277 Y CB 0.512 38.454 38.460 -0.863 0.000 1.303 277 Y HN 0.076 nan 8.280 nan 0.000 0.536 278 K N 1.229 121.661 120.400 0.055 0.000 2.103 278 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 278 K C 1.758 178.411 176.600 0.088 0.000 1.048 278 K CA 1.920 58.251 56.287 0.074 0.000 0.930 278 K CB -0.123 32.392 32.500 0.024 0.000 0.716 278 K HN 0.549 nan 8.250 nan 0.000 0.444 279 E N 1.025 121.255 120.200 0.050 0.000 2.268 279 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 279 E C 1.177 177.814 176.600 0.062 0.000 0.995 279 E CA 0.852 57.274 56.400 0.036 0.000 0.836 279 E CB 0.056 29.755 29.700 -0.002 0.000 0.763 279 E HN 0.218 nan 8.360 nan 0.000 0.491 280 E N 1.003 121.286 120.200 0.138 0.000 2.285 280 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 280 E C 2.286 178.976 176.600 0.150 0.000 0.997 280 E CA 0.511 57.011 56.400 0.167 0.000 0.845 280 E CB 0.042 29.959 29.700 0.361 0.000 0.782 280 E HN 0.205 nan 8.360 nan 0.000 0.491 281 V N 1.955 121.983 119.914 0.190 0.000 2.233 281 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 281 V C 2.216 178.385 176.094 0.125 0.000 1.050 281 V CA 1.842 64.242 62.300 0.166 0.000 1.010 281 V CB -0.295 31.625 31.823 0.161 0.000 0.637 281 V HN 0.159 nan 8.190 nan 0.000 0.444 282 E N -0.360 119.888 120.200 0.079 0.000 2.216 282 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 282 E C 2.131 178.761 176.600 0.050 0.000 0.988 282 E CA 0.663 57.098 56.400 0.059 0.000 0.834 282 E CB -0.199 29.525 29.700 0.040 0.000 0.772 282 E HN 0.556 nan 8.360 nan 0.000 0.479 283 K N 0.778 121.178 120.400 -0.001 0.000 2.057 283 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 283 K C 2.034 178.567 176.600 -0.112 0.000 1.049 283 K CA 1.189 57.403 56.287 -0.123 0.000 0.931 283 K CB -0.023 32.337 32.500 -0.233 0.000 0.714 283 K HN 0.047 nan 8.250 nan 0.000 0.440 284 A N 1.363 124.191 122.820 0.014 0.000 1.933 284 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 284 A C 2.091 179.891 177.584 0.362 0.000 1.175 284 A CA 1.757 53.892 52.037 0.163 0.000 0.628 284 A CB -0.517 18.587 19.000 0.173 0.000 0.814 284 A HN 0.402 nan 8.150 nan 0.000 0.444 285 R N -0.518 120.143 120.500 0.268 0.000 2.075 285 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 285 R C 1.828 178.349 176.300 0.369 0.000 1.126 285 R CA 1.695 57.886 56.100 0.151 0.000 0.963 285 R CB -0.499 29.755 30.300 -0.077 0.000 0.858 285 R HN 0.240 nan 8.270 nan 0.000 0.435 286 V N 0.213 120.338 119.914 0.350 0.000 2.261 286 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 286 V C 2.012 178.481 176.094 0.624 0.000 1.047 286 V CA 1.688 64.291 62.300 0.505 0.000 1.015 286 V CB -0.725 31.286 31.823 0.313 0.000 0.642 286 V HN 0.314 nan 8.190 nan 0.000 0.446 287 Y N -0.165 120.296 120.300 0.269 0.000 2.165 287 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 287 Y C 2.515 178.531 175.900 0.192 0.000 1.155 287 Y CA 1.384 59.602 58.100 0.196 0.000 1.164 287 Y CB -1.329 37.218 38.460 0.146 0.000 0.978 287 Y HN 0.473 nan 8.280 nan 0.000 0.513 288 Y N -0.418 120.099 120.300 0.361 0.000 2.081 288 Y HA -0.356 4.194 4.550 -0.000 0.000 0.280 288 Y C 2.337 178.409 175.900 0.287 0.000 1.163 288 Y CA 1.925 60.203 58.100 0.296 0.000 1.135 288 Y CB -1.333 37.327 38.460 0.332 0.000 0.970 288 Y HN 0.056 nan 8.280 nan 0.000 0.498 289 F N 1.151 120.857 119.950 -0.406 0.000 2.206 289 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 289 F C 2.385 177.989 175.800 -0.326 0.000 1.090 289 F CA 1.410 59.050 58.000 -0.600 0.000 1.323 289 F CB -0.869 37.957 39.000 -0.290 0.000 1.028 289 F HN 0.147 nan 8.300 nan 0.000 0.492 290 G N -0.495 108.239 108.800 -0.110 0.000 2.491 290 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 290 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 290 G C 1.669 176.444 174.900 -0.209 0.000 1.180 290 G CA 1.561 46.613 45.100 -0.080 0.000 0.774 290 G HN 0.376 nan 8.290 nan 0.000 0.562 291 T N -0.370 114.065 114.554 -0.199 0.000 2.708 291 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 291 T C 2.026 176.595 174.700 -0.219 0.000 1.037 291 T CA 1.355 63.302 62.100 -0.254 0.000 1.146 291 T CB -0.331 68.333 68.868 -0.340 0.000 0.865 291 T HN 0.332 nan 8.240 nan 0.000 0.435 292 Y N 0.531 120.634 120.300 -0.329 0.000 2.293 292 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 292 Y C 2.191 177.855 175.900 -0.393 0.000 1.137 292 Y CA 0.623 58.622 58.100 -0.169 0.000 1.202 292 Y CB -0.452 37.794 38.460 -0.358 0.000 0.990 292 Y HN 0.311 nan 8.280 nan 0.000 0.537 293 Y N 0.144 119.906 120.300 -0.897 0.000 2.181 293 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 293 Y C 2.383 177.966 175.900 -0.529 0.000 1.146 293 Y CA 1.614 59.162 58.100 -0.919 0.000 1.164 293 Y CB -0.784 36.979 38.460 -1.163 0.000 0.982 293 Y HN 0.117 nan 8.280 nan 0.000 0.515 294 A N -0.562 122.050 122.820 -0.346 0.000 1.858 294 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 294 A C 2.504 179.906 177.584 -0.303 0.000 1.190 294 A CA 2.094 53.964 52.037 -0.278 0.000 0.617 294 A CB -1.615 17.304 19.000 -0.135 0.000 0.827 294 A HN 0.543 nan 8.150 nan 0.000 0.443 295 S N -0.719 114.822 115.700 -0.266 0.000 2.372 295 S HA -0.322 4.148 4.470 -0.000 0.000 0.227 295 S C 2.177 176.589 174.600 -0.314 0.000 1.044 295 S CA 2.094 60.176 58.200 -0.196 0.000 1.050 295 S CB -0.486 62.693 63.200 -0.034 0.000 0.901 295 S HN 0.661 nan 8.310 nan 0.000 0.447 296 Q N 0.070 119.535 119.800 -0.559 0.000 2.061 296 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 296 Q C 2.379 178.179 176.000 -0.333 0.000 0.984 296 Q CA 1.798 57.295 55.803 -0.510 0.000 0.846 296 Q CB -0.317 28.018 28.738 -0.671 0.000 0.902 296 Q HN 0.574 nan 8.270 nan 0.000 0.421 297 L N 0.126 121.096 121.223 -0.422 0.000 1.994 297 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 297 L C 2.373 179.167 176.870 -0.128 0.000 1.071 297 L CA 1.092 55.756 54.840 -0.293 0.000 0.745 297 L CB -0.539 41.305 42.059 -0.357 0.000 0.892 297 L HN 0.252 nan 8.230 nan 0.000 0.431 298 I N 0.181 120.697 120.570 -0.089 0.000 2.118 298 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 298 I C 2.821 179.008 176.117 0.117 0.000 1.070 298 I CA 1.486 62.816 61.300 0.050 0.000 1.327 298 I CB -0.551 37.522 38.000 0.122 0.000 1.034 298 I HN 0.223 nan 8.210 nan 0.000 0.405 299 A N 0.811 123.684 122.820 0.088 0.000 1.933 299 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 299 A C 1.653 179.249 177.584 0.020 0.000 1.175 299 A CA 0.922 53.037 52.037 0.130 0.000 0.628 299 A CB -0.856 18.185 19.000 0.068 0.000 0.814 299 A HN 0.385 nan 8.150 nan 0.000 0.444 300 A N 1.053 123.880 122.820 0.011 0.000 2.561 300 A HA 0.425 4.745 4.320 -0.000 0.000 0.251 300 A C -2.249 175.261 177.584 -0.123 0.000 1.062 300 A CA -0.760 51.235 52.037 -0.069 0.000 0.761 300 A CB -0.481 18.572 19.000 0.088 0.000 0.986 300 A HN 0.307 nan 8.150 nan 0.000 0.510 301 P HA 0.168 nan 4.420 nan 0.000 0.272 301 P C 0.790 178.067 177.300 -0.039 0.000 1.240 301 P CA -0.245 62.768 63.100 -0.145 0.000 0.791 301 P CB 0.662 32.241 31.700 -0.202 0.000 0.978 302 S N 0.590 116.245 115.700 -0.075 0.000 2.474 302 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 302 S C 1.481 176.014 174.600 -0.112 0.000 0.997 302 S CA 1.033 59.187 58.200 -0.077 0.000 0.949 302 S CB -0.892 62.241 63.200 -0.111 0.000 0.766 302 S HN 0.638 nan 8.310 nan 0.000 0.517 303 N N 0.622 119.261 118.700 -0.102 0.000 2.331 303 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 303 N C 1.204 176.600 175.510 -0.190 0.000 1.019 303 N CA 1.140 54.113 53.050 -0.128 0.000 0.881 303 N CB -0.610 37.782 38.487 -0.158 0.000 0.972 303 N HN 0.445 nan 8.380 nan 0.000 0.435 304 Y N 0.540 120.786 120.300 -0.091 0.000 2.230 304 Y HA 0.184 4.734 4.550 -0.000 0.000 0.294 304 Y C 1.153 177.013 175.900 -0.066 0.000 1.120 304 Y CA 0.433 58.515 58.100 -0.030 0.000 1.129 304 Y CB -0.186 38.296 38.460 0.038 0.000 1.040 304 Y HN 0.109 nan 8.280 nan 0.000 0.519 305 C N 3.193 122.547 119.300 0.090 0.000 2.168 305 C HA 0.432 4.892 4.460 -0.000 0.000 0.333 305 C C -0.227 174.689 174.990 -0.123 0.000 1.106 305 C CA -0.903 58.108 59.018 -0.012 0.000 1.574 305 C CB -2.717 25.023 27.740 0.001 0.000 2.055 305 C HN 0.543 nan 8.230 nan 0.000 0.473 306 N N 4.369 122.921 118.700 -0.248 0.000 2.545 306 N HA 0.652 5.392 4.740 -0.000 0.000 0.289 306 N C -2.409 172.936 175.510 -0.274 0.000 1.279 306 N CA -1.773 51.004 53.050 -0.456 0.000 0.824 306 N CB 0.627 38.376 38.487 -1.231 0.000 1.395 306 N HN 0.050 nan 8.380 nan 0.000 0.526 307 P HA -0.177 nan 4.420 nan 0.000 0.216 307 P C 1.138 178.431 177.300 -0.012 0.000 1.153 307 P CA 1.037 64.113 63.100 -0.040 0.000 0.858 307 P CB 0.151 31.881 31.700 0.050 0.000 0.789 308 V N 0.253 120.157 119.914 -0.017 0.000 2.307 308 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 308 V C 2.597 178.697 176.094 0.010 0.000 1.045 308 V CA 2.476 64.799 62.300 0.038 0.000 1.024 308 V CB -1.756 30.127 31.823 0.100 0.000 0.651 308 V HN 0.262 nan 8.190 nan 0.000 0.449 309 S N -0.103 115.576 115.700 -0.035 0.000 2.383 309 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 309 S C 2.058 176.655 174.600 -0.004 0.000 1.026 309 S CA 1.385 59.578 58.200 -0.012 0.000 0.981 309 S CB -0.565 62.621 63.200 -0.023 0.000 0.818 309 S HN 0.472 nan 8.310 nan 0.000 0.472 310 L N 2.000 123.208 121.223 -0.026 0.000 2.005 310 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 310 L C 2.987 179.864 176.870 0.012 0.000 1.072 310 L CA 1.894 56.724 54.840 -0.016 0.000 0.744 310 L CB -0.792 41.248 42.059 -0.031 0.000 0.895 310 L HN 0.634 nan 8.230 nan 0.000 0.433 311 S N -0.419 115.294 115.700 0.021 0.000 2.382 311 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 311 S C 1.679 176.299 174.600 0.033 0.000 1.027 311 S CA 1.342 59.567 58.200 0.043 0.000 0.991 311 S CB -0.672 62.570 63.200 0.071 0.000 0.823 311 S HN 0.462 nan 8.310 nan 0.000 0.469 312 N N 2.833 121.551 118.700 0.030 0.000 2.104 312 N HA 0.007 4.747 4.740 -0.000 0.000 0.190 312 N C 1.950 177.471 175.510 0.018 0.000 1.024 312 N CA 1.616 54.678 53.050 0.019 0.000 0.853 312 N CB -0.984 37.522 38.487 0.030 0.000 1.008 312 N HN 0.647 nan 8.380 nan 0.000 0.424 313 A N 0.730 123.576 122.820 0.043 0.000 1.930 313 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 313 A C 2.353 180.001 177.584 0.107 0.000 1.175 313 A CA 1.724 53.815 52.037 0.089 0.000 0.627 313 A CB -0.716 18.333 19.000 0.081 0.000 0.815 313 A HN 0.312 nan 8.150 nan 0.000 0.443 314 A N -0.435 122.426 122.820 0.069 0.000 1.877 314 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 314 A C 2.223 179.780 177.584 -0.046 0.000 1.186 314 A CA 1.756 53.827 52.037 0.056 0.000 0.620 314 A CB -1.033 18.003 19.000 0.060 0.000 0.822 314 A HN 0.370 nan 8.150 nan 0.000 0.443 315 V N 0.170 120.000 119.914 -0.140 0.000 2.282 315 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 315 V C 2.585 178.466 176.094 -0.356 0.000 1.057 315 V CA 2.568 64.600 62.300 -0.448 0.000 1.032 315 V CB -0.770 30.807 31.823 -0.411 0.000 0.645 315 V HN 0.816 nan 8.190 nan 0.000 0.447 316 E N -0.258 119.855 120.200 -0.145 0.000 2.058 316 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 316 E C 2.170 178.739 176.600 -0.051 0.000 0.997 316 E CA 1.781 58.141 56.400 -0.067 0.000 0.801 316 E CB -0.204 29.519 29.700 0.038 0.000 0.746 316 E HN 0.462 nan 8.360 nan 0.000 0.450 317 L N 0.708 121.933 121.223 0.003 0.000 2.046 317 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 317 L C 2.281 179.124 176.870 -0.046 0.000 1.077 317 L CA 2.181 57.015 54.840 -0.010 0.000 0.747 317 L CB -0.650 41.399 42.059 -0.016 0.000 0.896 317 L HN 0.206 nan 8.230 nan 0.000 0.432 318 A N -1.142 121.641 122.820 -0.062 0.000 1.902 318 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 318 A C 2.220 179.826 177.584 0.036 0.000 1.181 318 A CA 1.927 53.967 52.037 0.004 0.000 0.623 318 A CB -0.593 18.436 19.000 0.047 0.000 0.818 318 A HN 0.661 nan 8.150 nan 0.000 0.443 319 Q N -0.512 119.264 119.800 -0.040 0.000 2.079 319 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 319 Q C 1.985 177.978 176.000 -0.011 0.000 0.974 319 Q CA 1.541 57.351 55.803 0.012 0.000 0.840 319 Q CB -0.146 28.572 28.738 -0.034 0.000 0.898 319 Q HN 0.624 nan 8.270 nan 0.000 0.430 320 K N 0.183 120.549 120.400 -0.058 0.000 2.283 320 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 320 K C 1.479 178.050 176.600 -0.049 0.000 1.048 320 K CA 0.742 56.977 56.287 -0.087 0.000 0.948 320 K CB 0.178 32.578 32.500 -0.166 0.000 0.742 320 K HN 0.204 nan 8.250 nan 0.000 0.458 321 L N 0.618 121.830 121.223 -0.018 0.000 2.693 321 L HA 0.106 4.446 4.340 -0.000 0.000 0.235 321 L C -0.325 176.566 176.870 0.035 0.000 1.127 321 L CA -0.202 54.634 54.840 -0.007 0.000 0.914 321 L CB -0.024 42.022 42.059 -0.021 0.000 1.193 321 L HN 0.203 nan 8.230 nan 0.000 0.502 322 N N 1.183 119.910 118.700 0.046 0.000 2.727 322 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 322 N C -0.294 175.273 175.510 0.096 0.000 1.048 322 N CA 0.743 53.833 53.050 0.066 0.000 0.714 322 N CB -1.431 37.080 38.487 0.039 0.000 0.959 322 N HN 0.338 nan 8.380 nan 0.000 0.544 323 L N 0.637 121.942 121.223 0.135 0.000 2.375 323 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 323 L C 1.151 178.142 176.870 0.203 0.000 1.107 323 L CA -0.487 54.459 54.840 0.175 0.000 0.806 323 L CB 0.792 42.965 42.059 0.191 0.000 1.146 323 L HN 0.001 nan 8.230 nan 0.000 0.447 324 E N 1.520 121.804 120.200 0.141 0.000 2.373 324 E HA 0.245 4.595 4.350 -0.000 0.000 0.267 324 E C -1.474 175.234 176.600 0.179 0.000 1.032 324 E CA 0.020 56.460 56.400 0.067 0.000 0.889 324 E CB 0.827 30.524 29.700 -0.005 0.000 0.984 324 E HN 0.394 nan 8.360 nan 0.000 0.425 325 Y N -0.316 120.025 120.300 0.068 0.000 2.562 325 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 325 Y C -1.094 174.852 175.900 0.077 0.000 1.045 325 Y CA -1.368 56.792 58.100 0.100 0.000 1.028 325 Y CB 1.503 40.028 38.460 0.108 0.000 1.297 325 Y HN 0.308 nan 8.280 nan 0.000 0.463 326 K N 3.582 124.139 120.400 0.263 0.000 2.553 326 K HA 0.575 4.895 4.320 -0.000 0.000 0.250 326 K C -2.136 174.664 176.600 0.334 0.000 0.953 326 K CA -0.674 55.736 56.287 0.204 0.000 0.800 326 K CB 1.509 34.060 32.500 0.085 0.000 1.243 326 K HN 0.774 nan 8.250 nan 0.000 0.435 327 I N 5.259 126.009 120.570 0.299 0.000 2.330 327 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 327 I C -0.580 175.673 176.117 0.226 0.000 1.001 327 I CA -0.947 60.515 61.300 0.271 0.000 1.193 327 I CB 0.997 39.133 38.000 0.227 0.000 1.345 327 I HN 0.558 nan 8.210 nan 0.000 0.461 328 L N 6.225 127.602 121.223 0.255 0.000 2.313 328 L HA 0.474 4.814 4.340 -0.000 0.000 0.282 328 L C 0.975 177.955 176.870 0.184 0.000 1.092 328 L CA 0.334 55.285 54.840 0.185 0.000 0.831 328 L CB 0.789 42.913 42.059 0.108 0.000 1.159 328 L HN 0.685 nan 8.230 nan 0.000 0.442 329 G N 2.393 111.267 108.800 0.125 0.000 2.535 329 G HA2 0.434 4.394 3.960 -0.000 0.000 0.303 329 G HA3 0.434 4.394 3.960 -0.000 0.000 0.303 329 G C 0.972 175.909 174.900 0.060 0.000 1.237 329 G CA -0.613 44.544 45.100 0.096 0.000 0.986 329 G HN 0.374 nan 8.290 nan 0.000 0.494 330 V N 0.169 120.101 119.914 0.029 0.000 2.282 330 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 330 V C 3.194 179.289 176.094 0.001 0.000 1.057 330 V CA 2.434 64.729 62.300 -0.008 0.000 1.032 330 V CB -0.745 31.067 31.823 -0.019 0.000 0.645 330 V HN 0.606 nan 8.190 nan 0.000 0.447 331 K N -0.546 119.863 120.400 0.015 0.000 2.044 331 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 331 K C 2.572 179.184 176.600 0.020 0.000 1.049 331 K CA 1.852 58.148 56.287 0.016 0.000 0.927 331 K CB -0.996 31.516 32.500 0.020 0.000 0.713 331 K HN 0.878 nan 8.250 nan 0.000 0.443 332 E N 0.729 120.947 120.200 0.031 0.000 2.072 332 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 332 E C 2.092 178.707 176.600 0.025 0.000 0.985 332 E CA 1.626 58.045 56.400 0.033 0.000 0.801 332 E CB -0.715 29.013 29.700 0.047 0.000 0.750 332 E HN 0.488 nan 8.360 nan 0.000 0.452 333 L N 0.037 121.275 121.223 0.025 0.000 2.046 333 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 333 L C 2.824 179.703 176.870 0.015 0.000 1.077 333 L CA 1.962 56.816 54.840 0.023 0.000 0.747 333 L CB -0.360 41.711 42.059 0.020 0.000 0.896 333 L HN 0.391 nan 8.230 nan 0.000 0.432 334 E N -0.013 120.189 120.200 0.003 0.000 2.051 334 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 334 E C 2.142 178.749 176.600 0.013 0.000 0.991 334 E CA 1.245 57.647 56.400 0.004 0.000 0.799 334 E CB -0.062 29.637 29.700 -0.002 0.000 0.748 334 E HN 0.446 nan 8.360 nan 0.000 0.449 335 E N 0.444 120.653 120.200 0.015 0.000 2.118 335 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 335 E C 1.874 178.487 176.600 0.021 0.000 0.992 335 E CA 0.755 57.165 56.400 0.017 0.000 0.804 335 E CB 0.012 29.723 29.700 0.018 0.000 0.741 335 E HN 0.213 nan 8.360 nan 0.000 0.458 336 L N 0.087 121.326 121.223 0.026 0.000 2.552 336 L HA -0.002 4.338 4.340 -0.000 0.000 0.227 336 L C 0.338 177.231 176.870 0.039 0.000 1.146 336 L CA 0.375 55.235 54.840 0.033 0.000 0.858 336 L CB -0.055 42.027 42.059 0.039 0.000 0.969 336 L HN 0.051 nan 8.230 nan 0.000 0.451 337 K N -0.111 120.311 120.400 0.035 0.000 3.125 337 K HA -0.190 4.130 4.320 -0.000 0.000 0.268 337 K C 0.010 176.645 176.600 0.058 0.000 1.078 337 K CA 0.494 56.805 56.287 0.040 0.000 0.775 337 K CB -1.440 31.083 32.500 0.039 0.000 1.253 337 K HN 0.290 nan 8.250 nan 0.000 0.486 338 M N 0.434 120.074 119.600 0.066 0.000 3.586 338 M HA 0.057 4.537 4.480 -0.000 0.000 0.225 338 M C 1.679 178.029 176.300 0.084 0.000 1.428 338 M CA 0.309 55.674 55.300 0.109 0.000 1.613 338 M CB 0.330 33.043 32.600 0.190 0.000 1.063 338 M HN 0.425 nan 8.290 nan 0.000 0.593 339 G N 0.478 109.316 108.800 0.063 0.000 2.422 339 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 339 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 339 G C 1.504 176.426 174.900 0.036 0.000 1.140 339 G CA 1.017 46.140 45.100 0.038 0.000 0.775 339 G HN 0.650 nan 8.290 nan 0.000 0.545 340 A N 0.273 123.135 122.820 0.069 0.000 1.855 340 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 340 A C 2.226 179.839 177.584 0.049 0.000 1.191 340 A CA 1.720 53.792 52.037 0.057 0.000 0.613 340 A CB -0.780 18.253 19.000 0.055 0.000 0.829 340 A HN 0.419 nan 8.150 nan 0.000 0.442 341 Y N 0.639 120.910 120.300 -0.049 0.000 2.128 341 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 341 Y C 1.891 177.749 175.900 -0.071 0.000 1.154 341 Y CA 1.679 59.752 58.100 -0.045 0.000 1.149 341 Y CB -0.695 37.779 38.460 0.024 0.000 0.976 341 Y HN 0.199 nan 8.280 nan 0.000 0.505 342 L N -0.869 120.230 121.223 -0.206 0.000 2.201 342 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 342 L C 2.543 179.271 176.870 -0.236 0.000 1.105 342 L CA 1.222 55.871 54.840 -0.318 0.000 0.775 342 L CB -0.588 41.352 42.059 -0.199 0.000 0.913 342 L HN 0.123 nan 8.230 nan 0.000 0.440 343 S N -0.489 115.085 115.700 -0.210 0.000 2.356 343 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 343 S C 2.051 176.279 174.600 -0.619 0.000 1.032 343 S CA 1.277 59.296 58.200 -0.301 0.000 1.005 343 S CB -0.187 62.873 63.200 -0.233 0.000 0.867 343 S HN 0.172 nan 8.310 nan 0.000 0.449 344 V N 1.375 120.882 119.914 -0.678 0.000 2.324 344 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 344 V C 2.443 178.366 176.094 -0.285 0.000 1.060 344 V CA 2.032 63.940 62.300 -0.652 0.000 1.042 344 V CB -1.276 30.382 31.823 -0.276 0.000 0.650 344 V HN 0.610 nan 8.190 nan 0.000 0.450 345 G N -1.288 107.390 108.800 -0.204 0.000 2.813 345 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.209 345 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.209 345 G C 1.519 176.380 174.900 -0.066 0.000 1.150 345 G CA 0.102 45.141 45.100 -0.101 0.000 0.785 345 G HN 0.448 nan 8.290 nan 0.000 0.535 346 K N 0.226 120.575 120.400 -0.085 0.000 2.074 346 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 346 K C 2.507 179.120 176.600 0.022 0.000 1.048 346 K CA 1.177 57.448 56.287 -0.027 0.000 0.926 346 K CB -0.207 32.292 32.500 -0.001 0.000 0.713 346 K HN 0.269 nan 8.250 nan 0.000 0.444 347 G N 0.313 109.149 108.800 0.060 0.000 2.848 347 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 347 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 347 G C 0.351 175.278 174.900 0.046 0.000 1.152 347 G CA -0.102 45.042 45.100 0.075 0.000 0.789 347 G HN 0.177 nan 8.290 nan 0.000 0.531 348 S N -0.012 115.712 115.700 0.041 0.000 2.586 348 S HA 0.342 4.812 4.470 -0.000 0.000 0.274 348 S C 1.716 176.292 174.600 -0.039 0.000 1.281 348 S CA -0.496 57.734 58.200 0.049 0.000 1.035 348 S CB 0.842 64.123 63.200 0.135 0.000 0.962 348 S HN 0.303 nan 8.310 nan 0.000 0.512 349 M N 2.950 122.448 119.600 -0.170 0.000 2.562 349 M HA 0.181 4.661 4.480 -0.000 0.000 0.257 349 M C -0.882 175.177 176.300 -0.402 0.000 1.099 349 M CA 0.667 55.767 55.300 -0.333 0.000 1.099 349 M CB -0.394 31.918 32.600 -0.480 0.000 1.427 349 M HN 0.536 nan 8.290 nan 0.000 0.489 350 Y N 2.078 122.380 120.300 0.004 0.000 2.326 350 Y HA 0.530 5.080 4.550 -0.000 0.000 0.337 350 Y C -2.307 173.593 175.900 0.001 0.000 1.023 350 Y CA -2.912 55.192 58.100 0.007 0.000 1.143 350 Y CB 0.112 38.581 38.460 0.016 0.000 1.183 350 Y HN 0.010 nan 8.280 nan 0.000 0.485 351 P HA 0.013 nan 4.420 nan 0.000 0.268 351 P C -0.707 176.635 177.300 0.070 0.000 1.205 351 P CA -0.256 62.883 63.100 0.064 0.000 0.771 351 P CB 0.588 32.320 31.700 0.054 0.000 0.858 352 N N 2.411 121.105 118.700 -0.009 0.000 2.407 352 N HA 0.053 4.793 4.740 -0.000 0.000 0.250 352 N C -0.022 175.549 175.510 0.102 0.000 1.236 352 N CA 0.719 53.755 53.050 -0.024 0.000 0.879 352 N CB 0.030 38.298 38.487 -0.365 0.000 1.088 352 N HN 0.179 nan 8.380 nan 0.000 0.450 353 K N 1.982 122.512 120.400 0.217 0.000 2.541 353 K HA 0.277 4.597 4.320 -0.000 0.000 0.250 353 K C -1.295 175.489 176.600 0.308 0.000 0.950 353 K CA -0.512 55.912 56.287 0.229 0.000 0.805 353 K CB 1.383 33.971 32.500 0.147 0.000 1.166 353 K HN 0.415 nan 8.250 nan 0.000 0.430 354 F N 4.225 124.282 119.950 0.178 0.000 2.391 354 F HA 0.433 4.960 4.527 -0.000 0.000 0.359 354 F C 0.037 175.867 175.800 0.049 0.000 1.122 354 F CA -0.892 57.149 58.000 0.068 0.000 1.120 354 F CB 0.491 39.495 39.000 0.006 0.000 1.142 354 F HN 0.387 nan 8.300 nan 0.000 0.483 355 I N 6.209 126.712 120.570 -0.112 0.000 2.342 355 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 355 I C -0.548 175.675 176.117 0.177 0.000 1.010 355 I CA -0.253 61.091 61.300 0.074 0.000 1.308 355 I CB 0.865 38.873 38.000 0.013 0.000 1.400 355 I HN 0.600 nan 8.210 nan 0.000 0.488 356 H N 6.669 125.909 119.070 0.284 0.000 2.953 356 H HA 0.431 4.987 4.556 -0.000 0.000 0.290 356 H C -1.430 174.128 175.328 0.382 0.000 1.113 356 H CA -0.927 55.348 56.048 0.379 0.000 1.454 356 H CB 0.823 30.860 29.762 0.457 0.000 1.525 356 H HN 0.370 nan 8.280 nan 0.000 0.505 357 L N 3.637 125.267 121.223 0.678 0.000 2.325 357 L HA 0.422 4.762 4.340 -0.000 0.000 0.279 357 L C 0.063 177.361 176.870 0.715 0.000 1.054 357 L CA -0.185 55.009 54.840 0.589 0.000 0.804 357 L CB 1.913 44.235 42.059 0.439 0.000 1.200 357 L HN 0.610 nan 8.230 nan 0.000 0.436 358 T N 2.090 116.932 114.554 0.480 0.000 2.879 358 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 358 T C -1.371 173.515 174.700 0.309 0.000 0.993 358 T CA -0.362 61.919 62.100 0.302 0.000 0.975 358 T CB 0.939 69.876 68.868 0.116 0.000 0.981 358 T HN 0.312 nan 8.240 nan 0.000 0.439 359 Y N 2.816 123.239 120.300 0.205 0.000 2.328 359 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 359 Y C -0.237 175.672 175.900 0.016 0.000 0.966 359 Y CA -0.779 57.413 58.100 0.152 0.000 1.136 359 Y CB 0.898 39.528 38.460 0.283 0.000 1.170 359 Y HN 0.461 nan 8.280 nan 0.000 0.470 360 K N 4.090 124.158 120.400 -0.553 0.000 2.221 360 K HA 0.491 4.811 4.320 -0.000 0.000 0.258 360 K C -0.555 175.617 176.600 -0.714 0.000 0.944 360 K CA -0.659 55.358 56.287 -0.451 0.000 0.823 360 K CB 1.349 33.711 32.500 -0.229 0.000 1.113 360 K HN 0.751 nan 8.250 nan 0.000 0.431 361 S N 1.988 117.457 115.700 -0.385 0.000 2.593 361 S HA 0.093 4.563 4.470 -0.000 0.000 0.269 361 S C 1.427 175.935 174.600 -0.154 0.000 1.334 361 S CA -0.048 58.020 58.200 -0.220 0.000 1.015 361 S CB 1.440 64.642 63.200 0.003 0.000 0.912 361 S HN 0.739 nan 8.310 nan 0.000 0.541 362 K N 1.727 122.073 120.400 -0.090 0.000 2.057 362 K HA 0.099 4.419 4.320 -0.000 0.000 0.206 362 K C 1.289 177.865 176.600 -0.039 0.000 1.050 362 K CA 1.367 57.618 56.287 -0.060 0.000 0.935 362 K CB -1.311 31.170 32.500 -0.031 0.000 0.715 362 K HN 0.777 nan 8.250 nan 0.000 0.439 363 G N 0.085 108.872 108.800 -0.022 0.000 2.485 363 G HA2 0.360 4.320 3.960 -0.000 0.000 0.260 363 G HA3 0.360 4.320 3.960 -0.000 0.000 0.260 363 G C 0.219 175.109 174.900 -0.017 0.000 1.459 363 G CA 0.270 45.362 45.100 -0.014 0.000 1.060 363 G HN 0.765 nan 8.290 nan 0.000 0.546 364 D N -1.537 118.857 120.400 -0.011 0.000 2.455 364 D HA 0.397 5.037 4.640 -0.000 0.000 0.241 364 D C 0.116 176.411 176.300 -0.009 0.000 1.138 364 D CA -0.213 53.780 54.000 -0.011 0.000 0.877 364 D CB 0.968 41.763 40.800 -0.008 0.000 1.187 364 D HN 0.319 nan 8.370 nan 0.000 0.451 365 V N 2.752 122.660 119.914 -0.011 0.000 2.408 365 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 365 V C 1.216 177.307 176.094 -0.005 0.000 1.047 365 V CA -0.092 62.205 62.300 -0.006 0.000 0.937 365 V CB 1.049 32.868 31.823 -0.007 0.000 0.999 365 V HN 0.746 nan 8.190 nan 0.000 0.472 366 K N 2.860 123.258 120.400 -0.003 0.000 2.367 366 K HA 0.254 4.574 4.320 -0.000 0.000 0.195 366 K C 0.242 176.831 176.600 -0.019 0.000 1.060 366 K CA -0.070 56.211 56.287 -0.009 0.000 1.022 366 K CB 0.526 33.023 32.500 -0.005 0.000 0.894 366 K HN 0.266 nan 8.250 nan 0.000 0.540 367 K N 1.564 121.957 120.400 -0.012 0.000 2.513 367 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 367 K C -1.766 174.834 176.600 -0.000 0.000 0.939 367 K CA -0.350 55.922 56.287 -0.025 0.000 0.793 367 K CB 1.508 34.008 32.500 -0.000 0.000 1.241 367 K HN -0.195 nan 8.250 nan 0.000 0.431 368 K N 4.071 124.462 120.400 -0.014 0.000 2.307 368 K HA 0.564 4.884 4.320 -0.000 0.000 0.263 368 K C -0.519 176.134 176.600 0.089 0.000 0.973 368 K CA -0.563 55.756 56.287 0.053 0.000 0.846 368 K CB 1.390 33.930 32.500 0.067 0.000 1.100 368 K HN 0.461 nan 8.250 nan 0.000 0.438 369 I N 1.935 122.593 120.570 0.146 0.000 2.498 369 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 369 I C -0.598 175.628 176.117 0.183 0.000 1.032 369 I CA -0.949 60.475 61.300 0.207 0.000 1.073 369 I CB 2.126 40.266 38.000 0.233 0.000 1.251 369 I HN 0.584 nan 8.210 nan 0.000 0.426 370 A N 7.673 130.611 122.820 0.196 0.000 2.258 370 A HA 0.758 5.078 4.320 -0.000 0.000 0.316 370 A C -0.759 176.902 177.584 0.128 0.000 1.279 370 A CA -0.437 51.692 52.037 0.154 0.000 0.876 370 A CB 0.476 19.559 19.000 0.139 0.000 1.170 370 A HN 0.687 nan 8.150 nan 0.000 0.520 371 L N 3.613 124.865 121.223 0.048 0.000 2.265 371 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 371 L C -0.765 176.161 176.870 0.094 0.000 1.033 371 L CA -0.715 54.168 54.840 0.071 0.000 0.814 371 L CB 1.469 43.560 42.059 0.054 0.000 1.203 371 L HN 0.403 nan 8.230 nan 0.000 0.423 372 V N 2.495 122.469 119.914 0.100 0.000 2.384 372 V HA 0.617 4.737 4.120 -0.000 0.000 0.287 372 V C 0.547 176.671 176.094 0.051 0.000 1.020 372 V CA -0.484 61.857 62.300 0.067 0.000 0.850 372 V CB 1.530 33.413 31.823 0.101 0.000 0.987 372 V HN 0.845 nan 8.190 nan 0.000 0.436 373 G N 3.070 111.869 108.800 -0.002 0.000 2.415 373 G HA2 0.508 4.468 3.960 -0.000 0.000 0.327 373 G HA3 0.508 4.468 3.960 -0.000 0.000 0.327 373 G C -0.633 174.230 174.900 -0.061 0.000 1.182 373 G CA -0.761 44.334 45.100 -0.008 0.000 0.924 373 G HN 0.683 nan 8.290 nan 0.000 0.470 374 K N 0.906 121.282 120.400 -0.041 0.000 2.412 374 K HA 0.358 4.678 4.320 -0.000 0.000 0.281 374 K C 0.588 177.131 176.600 -0.094 0.000 1.027 374 K CA 0.057 56.302 56.287 -0.069 0.000 0.989 374 K CB 0.449 32.922 32.500 -0.045 0.000 0.935 374 K HN 0.468 nan 8.250 nan 0.000 0.475 375 G N 6.078 114.815 108.800 -0.105 0.000 5.001 375 G HA2 0.250 4.210 3.960 -0.000 0.000 0.304 375 G HA3 0.250 4.210 3.960 -0.000 0.000 0.304 375 G C -0.548 174.324 174.900 -0.046 0.000 1.400 375 G CA -0.473 44.574 45.100 -0.087 0.000 1.029 375 G HN 0.478 nan 8.290 nan 0.000 0.584 376 I N 2.859 123.401 120.570 -0.047 0.000 2.291 376 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 376 I C 1.846 177.962 176.117 -0.001 0.000 1.064 376 I CA -0.186 61.105 61.300 -0.016 0.000 1.269 376 I CB 0.413 38.390 38.000 -0.037 0.000 1.418 376 I HN 0.309 nan 8.210 nan 0.000 0.485 377 T N 3.075 117.649 114.554 0.033 0.000 2.951 377 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 377 T C 0.295 175.095 174.700 0.167 0.000 1.073 377 T CA 0.738 62.867 62.100 0.049 0.000 1.134 377 T CB 0.036 68.901 68.868 -0.006 0.000 0.884 377 T HN 0.299 nan 8.240 nan 0.000 0.479 378 F N 0.930 120.877 119.950 -0.005 0.000 2.615 378 F HA 0.515 5.042 4.527 -0.000 0.000 0.312 378 F C -2.279 173.537 175.800 0.026 0.000 1.119 378 F CA -1.908 56.098 58.000 0.011 0.000 0.979 378 F CB 2.117 41.124 39.000 0.012 0.000 1.266 378 F HN -0.117 nan 8.300 nan 0.000 0.444 379 D N 2.527 122.444 120.400 -0.805 0.000 2.464 379 D HA 0.227 4.867 4.640 -0.000 0.000 0.243 379 D C 0.579 176.375 176.300 -0.840 0.000 1.104 379 D CA 0.157 53.819 54.000 -0.564 0.000 0.883 379 D CB 1.300 41.929 40.800 -0.284 0.000 1.050 379 D HN 0.465 nan 8.370 nan 0.000 0.524 380 S N 2.104 117.447 115.700 -0.595 0.000 2.489 380 S HA 0.183 4.653 4.470 -0.000 0.000 0.228 380 S C 1.739 176.243 174.600 -0.160 0.000 0.995 380 S CA 0.735 58.754 58.200 -0.301 0.000 0.934 380 S CB 0.058 63.276 63.200 0.031 0.000 0.771 380 S HN 0.764 nan 8.310 nan 0.000 0.522 381 G N 0.456 109.177 108.800 -0.132 0.000 2.232 381 G HA2 0.176 4.136 3.960 -0.000 0.000 0.226 381 G HA3 0.176 4.136 3.960 -0.000 0.000 0.226 381 G C 1.213 176.101 174.900 -0.019 0.000 0.996 381 G CA 0.296 45.359 45.100 -0.061 0.000 0.626 381 G HN 1.798 nan 8.290 nan 0.000 0.509 382 G N -0.644 108.145 108.800 -0.019 0.000 2.562 382 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.250 382 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.250 382 G C 0.539 175.374 174.900 -0.109 0.000 1.269 382 G CA 0.626 45.718 45.100 -0.012 0.000 0.919 382 G HN 1.058 nan 8.290 nan 0.000 0.574 383 Y N 1.252 121.523 120.300 -0.048 0.000 2.256 383 Y HA -0.054 4.496 4.550 -0.000 0.000 0.288 383 Y C 2.390 178.254 175.900 -0.061 0.000 1.155 383 Y CA 1.955 60.020 58.100 -0.057 0.000 1.203 383 Y CB -0.237 38.174 38.460 -0.082 0.000 0.980 383 Y HN 0.418 nan 8.280 nan 0.000 0.530 384 N N 1.129 119.853 118.700 0.040 0.000 3.210 384 N HA 0.106 4.846 4.740 -0.000 0.000 0.314 384 N C -0.714 174.786 175.510 -0.018 0.000 1.291 384 N CA -0.182 52.869 53.050 0.000 0.000 1.202 384 N CB -0.291 38.180 38.487 -0.025 0.000 1.475 384 N HN 0.092 nan 8.380 nan 0.000 0.554 385 L N 0.742 121.950 121.223 -0.025 0.000 2.543 385 L HA -0.076 4.264 4.340 -0.000 0.000 0.285 385 L C 0.252 177.105 176.870 -0.027 0.000 1.236 385 L CA 0.452 55.269 54.840 -0.039 0.000 0.871 385 L CB 0.414 42.449 42.059 -0.041 0.000 1.121 385 L HN 0.267 nan 8.230 nan 0.000 0.501 386 K N 5.285 125.665 120.400 -0.034 0.000 2.083 386 K HA 0.222 4.542 4.320 -0.000 0.000 0.246 386 K C 0.489 177.081 176.600 -0.013 0.000 1.160 386 K CA 0.551 56.822 56.287 -0.027 0.000 1.060 386 K CB 0.055 32.528 32.500 -0.045 0.000 1.417 386 K HN 0.760 nan 8.250 nan 0.000 0.329 387 A N 1.688 124.503 122.820 -0.009 0.000 2.287 387 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 387 A C 0.830 178.412 177.584 -0.003 0.000 1.228 387 A CA -0.092 51.943 52.037 -0.004 0.000 0.939 387 A CB 0.478 19.476 19.000 -0.003 0.000 0.992 387 A HN 0.574 nan 8.150 nan 0.000 0.502 388 A N 1.324 124.142 122.820 -0.004 0.000 2.445 388 A HA 0.533 4.853 4.320 -0.000 0.000 0.242 388 A C -2.442 175.142 177.584 -0.001 0.000 1.075 388 A CA -0.943 51.093 52.037 -0.002 0.000 0.777 388 A CB -0.555 18.444 19.000 -0.001 0.000 1.013 388 A HN 0.204 nan 8.150 nan 0.000 0.493 389 P HA 0.269 nan 4.420 nan 0.000 0.265 389 P C 0.999 178.300 177.300 0.003 0.000 1.193 389 P CA 1.749 64.848 63.100 -0.001 0.000 0.765 389 P CB 0.604 32.303 31.700 -0.000 0.000 0.823 390 G N 2.369 111.166 108.800 -0.005 0.000 2.184 390 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 390 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 390 G C 1.121 176.020 174.900 -0.001 0.000 0.975 390 G CA 0.600 45.695 45.100 -0.007 0.000 0.642 390 G HN 0.615 nan 8.290 nan 0.000 0.536 391 S N -0.574 115.125 115.700 -0.001 0.000 2.522 391 S HA 0.288 4.758 4.470 -0.000 0.000 0.227 391 S C 1.454 176.043 174.600 -0.019 0.000 0.986 391 S CA 1.159 59.358 58.200 -0.001 0.000 0.929 391 S CB -0.287 62.911 63.200 -0.004 0.000 0.769 391 S HN 1.253 nan 8.310 nan 0.000 0.529 392 M N 0.187 119.769 119.600 -0.031 0.000 2.298 392 M HA -0.162 4.318 4.480 -0.000 0.000 0.196 392 M C 0.650 176.910 176.300 -0.067 0.000 0.531 392 M CA 0.270 55.536 55.300 -0.058 0.000 0.459 392 M CB -1.485 31.067 32.600 -0.080 0.000 1.279 392 M HN 0.561 nan 8.290 nan 0.000 0.915 393 I N 1.297 121.850 120.570 -0.028 0.000 2.423 393 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 393 I C 2.073 178.233 176.117 0.072 0.000 1.151 393 I CA 2.401 63.701 61.300 0.001 0.000 1.421 393 I CB -0.017 38.011 38.000 0.046 0.000 1.079 393 I HN 0.605 nan 8.210 nan 0.000 0.431 394 D N 0.473 120.882 120.400 0.016 0.000 2.348 394 D HA -0.207 4.433 4.640 -0.000 0.000 0.216 394 D C 1.935 178.178 176.300 -0.095 0.000 0.970 394 D CA 0.654 54.656 54.000 0.003 0.000 0.889 394 D CB -0.304 40.471 40.800 -0.041 0.000 0.912 394 D HN 0.419 nan 8.370 nan 0.000 0.524 395 L N -0.431 120.665 121.223 -0.211 0.000 2.529 395 L HA 0.150 4.489 4.340 -0.000 0.000 0.223 395 L C 1.784 178.501 176.870 -0.255 0.000 1.113 395 L CA 0.304 54.843 54.840 -0.502 0.000 0.861 395 L CB -0.105 41.493 42.059 -0.768 0.000 1.012 395 L HN -0.200 nan 8.230 nan 0.000 0.461 396 M N 0.046 119.654 119.600 0.012 0.000 2.686 396 M HA -0.074 4.406 4.480 -0.000 0.000 0.246 396 M C 1.782 178.228 176.300 0.243 0.000 1.096 396 M CA 0.735 56.090 55.300 0.092 0.000 1.076 396 M CB -0.901 31.516 32.600 -0.305 0.000 1.504 396 M HN 0.386 nan 8.290 nan 0.000 0.524 397 K N 0.276 120.864 120.400 0.313 0.000 2.360 397 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 397 K C 1.535 178.255 176.600 0.200 0.000 1.046 397 K CA 1.165 57.600 56.287 0.247 0.000 0.945 397 K CB -0.900 31.666 32.500 0.110 0.000 0.750 397 K HN 0.458 nan 8.250 nan 0.000 0.464 398 F N 0.334 120.248 119.950 -0.060 0.000 2.811 398 F HA 0.202 4.729 4.527 -0.000 0.000 0.301 398 F C 0.850 176.644 175.800 -0.010 0.000 1.151 398 F CA -0.426 57.559 58.000 -0.024 0.000 1.412 398 F CB 0.102 39.065 39.000 -0.063 0.000 1.113 398 F HN -0.119 nan 8.300 nan 0.000 0.579 399 D N 1.817 122.109 120.400 -0.179 0.000 2.352 399 D HA -0.038 4.602 4.640 -0.000 0.000 0.232 399 D C 1.334 177.499 176.300 -0.224 0.000 1.055 399 D CA 0.707 54.498 54.000 -0.348 0.000 0.891 399 D CB 0.002 40.713 40.800 -0.148 0.000 0.897 399 D HN 0.489 nan 8.370 nan 0.000 0.529 400 M N -2.521 116.986 119.600 -0.155 0.000 2.484 400 M HA 0.405 4.885 4.480 -0.000 0.000 0.307 400 M C 1.456 177.690 176.300 -0.109 0.000 1.149 400 M CA -0.238 54.997 55.300 -0.109 0.000 0.972 400 M CB 0.185 32.749 32.600 -0.061 0.000 1.400 400 M HN -0.327 nan 8.290 nan 0.000 0.508 401 S N 1.764 117.366 115.700 -0.163 0.000 2.380 401 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 401 S C 2.011 176.572 174.600 -0.064 0.000 1.043 401 S CA 2.087 60.223 58.200 -0.105 0.000 1.038 401 S CB -0.940 62.166 63.200 -0.156 0.000 0.872 401 S HN 0.799 nan 8.310 nan 0.000 0.456 402 G N -0.133 108.618 108.800 -0.081 0.000 2.418 402 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 402 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 402 G C 1.748 176.639 174.900 -0.014 0.000 1.158 402 G CA 1.070 46.152 45.100 -0.030 0.000 0.771 402 G HN 0.616 nan 8.290 nan 0.000 0.545 403 C N 0.931 120.207 119.300 -0.040 0.000 2.440 403 C HA 0.268 4.728 4.460 -0.000 0.000 0.278 403 C C 3.412 178.398 174.990 -0.006 0.000 1.295 403 C CA 1.519 60.518 59.018 -0.030 0.000 1.738 403 C CB -1.049 26.655 27.740 -0.059 0.000 1.987 403 C HN 0.523 nan 8.230 nan 0.000 0.492 404 A N 0.411 123.213 122.820 -0.030 0.000 1.898 404 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 404 A C 2.492 180.075 177.584 -0.003 0.000 1.181 404 A CA 2.097 54.110 52.037 -0.040 0.000 0.620 404 A CB -1.127 17.822 19.000 -0.084 0.000 0.819 404 A HN 0.835 nan 8.150 nan 0.000 0.442 405 A N -0.537 122.287 122.820 0.006 0.000 1.877 405 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 405 A C 2.231 179.846 177.584 0.052 0.000 1.186 405 A CA 1.811 53.858 52.037 0.017 0.000 0.620 405 A CB -1.001 18.021 19.000 0.037 0.000 0.822 405 A HN 0.385 nan 8.150 nan 0.000 0.443 406 V N 0.112 120.078 119.914 0.086 0.000 2.343 406 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 406 V C 2.566 178.751 176.094 0.152 0.000 1.051 406 V CA 2.003 64.409 62.300 0.177 0.000 1.036 406 V CB -0.675 31.259 31.823 0.185 0.000 0.654 406 V HN 0.567 nan 8.190 nan 0.000 0.451 407 L N 0.034 121.310 121.223 0.089 0.000 2.093 407 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 407 L C 2.619 179.518 176.870 0.047 0.000 1.085 407 L CA 1.583 56.458 54.840 0.058 0.000 0.755 407 L CB -1.076 41.096 42.059 0.189 0.000 0.904 407 L HN 0.465 nan 8.230 nan 0.000 0.435 408 G N -0.951 107.915 108.800 0.110 0.000 2.408 408 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 408 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 408 G C 1.814 176.732 174.900 0.031 0.000 1.150 408 G CA 0.795 45.945 45.100 0.084 0.000 0.776 408 G HN 0.470 nan 8.290 nan 0.000 0.542 409 C N 0.959 120.268 119.300 0.015 0.000 2.446 409 C HA 0.240 4.700 4.460 -0.000 0.000 0.277 409 C C 3.412 178.368 174.990 -0.057 0.000 1.275 409 C CA 1.492 60.533 59.018 0.037 0.000 1.727 409 C CB -1.074 26.772 27.740 0.176 0.000 2.010 409 C HN 0.540 nan 8.230 nan 0.000 0.486 410 A N -0.738 121.846 122.820 -0.395 0.000 1.908 410 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 410 A C 2.062 179.406 177.584 -0.400 0.000 1.181 410 A CA 2.035 53.486 52.037 -0.976 0.000 0.627 410 A CB -1.288 16.957 19.000 -1.259 0.000 0.818 410 A HN 0.852 nan 8.150 nan 0.000 0.445 411 Y N 0.256 120.372 120.300 -0.306 0.000 2.145 411 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 411 Y C 2.554 178.402 175.900 -0.085 0.000 1.145 411 Y CA 1.658 59.645 58.100 -0.188 0.000 1.148 411 Y CB -0.839 37.518 38.460 -0.172 0.000 0.981 411 Y HN 0.382 nan 8.280 nan 0.000 0.507 412 C N -0.817 118.416 119.300 -0.112 0.000 2.432 412 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 412 C C 2.812 177.691 174.990 -0.186 0.000 1.249 412 C CA 1.101 60.048 59.018 -0.119 0.000 1.725 412 C CB -1.303 26.461 27.740 0.041 0.000 2.028 412 C HN 0.506 nan 8.230 nan 0.000 0.477 413 V N 1.447 121.257 119.914 -0.173 0.000 2.343 413 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 413 V C 2.671 178.493 176.094 -0.455 0.000 1.051 413 V CA 2.435 64.569 62.300 -0.276 0.000 1.036 413 V CB -1.494 30.241 31.823 -0.146 0.000 0.654 413 V HN 0.677 nan 8.190 nan 0.000 0.451 414 G N -0.908 107.687 108.800 -0.342 0.000 2.448 414 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 414 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 414 G C 1.656 176.442 174.900 -0.190 0.000 1.127 414 G CA 1.522 46.506 45.100 -0.192 0.000 0.766 414 G HN 0.498 nan 8.290 nan 0.000 0.552 415 T N 0.764 115.116 114.554 -0.337 0.000 2.901 415 T HA 0.126 4.476 4.350 -0.000 0.000 0.252 415 T C 2.295 176.899 174.700 -0.160 0.000 1.035 415 T CA 0.323 62.237 62.100 -0.310 0.000 1.142 415 T CB -0.067 68.463 68.868 -0.564 0.000 0.869 415 T HN 0.123 nan 8.240 nan 0.000 0.442 416 L N 0.323 121.460 121.223 -0.144 0.000 2.418 416 L HA 0.202 4.542 4.340 -0.000 0.000 0.218 416 L C 0.341 177.183 176.870 -0.047 0.000 1.125 416 L CA 0.280 55.081 54.840 -0.066 0.000 0.835 416 L CB -0.361 41.684 42.059 -0.022 0.000 0.953 416 L HN 0.222 nan 8.230 nan 0.000 0.454 417 K N 0.327 120.679 120.400 -0.081 0.000 4.007 417 K HA -0.145 4.175 4.320 -0.000 0.000 0.279 417 K C -2.228 174.432 176.600 0.100 0.000 0.919 417 K CA -0.293 56.030 56.287 0.061 0.000 0.800 417 K CB -1.347 31.236 32.500 0.140 0.000 1.572 417 K HN 0.237 nan 8.250 nan 0.000 0.443 418 P HA 0.044 nan 4.420 nan 0.000 0.272 418 P C -0.239 177.167 177.300 0.176 0.000 1.230 418 P CA 0.142 63.281 63.100 0.065 0.000 0.788 418 P CB 0.737 32.436 31.700 -0.002 0.000 0.949 419 E N 0.641 120.903 120.200 0.104 0.000 2.227 419 E HA 0.209 4.559 4.350 -0.000 0.000 0.268 419 E C 0.181 176.824 176.600 0.072 0.000 0.990 419 E CA -0.688 55.766 56.400 0.091 0.000 0.856 419 E CB 0.374 30.104 29.700 0.050 0.000 1.159 419 E HN 0.348 nan 8.360 nan 0.000 0.401 420 N N -0.928 117.802 118.700 0.051 0.000 2.741 420 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 420 N C -0.807 174.726 175.510 0.038 0.000 1.112 420 N CA 1.205 54.273 53.050 0.030 0.000 0.750 420 N CB -1.849 36.648 38.487 0.017 0.000 1.119 420 N HN 0.282 nan 8.380 nan 0.000 0.561 421 V N -2.755 117.206 119.914 0.079 0.000 2.735 421 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 421 V C 0.097 176.253 176.094 0.103 0.000 1.061 421 V CA -0.959 61.394 62.300 0.088 0.000 0.913 421 V CB 2.885 34.768 31.823 0.100 0.000 1.005 421 V HN 0.156 nan 8.190 nan 0.000 0.428 422 E N 3.268 123.500 120.200 0.053 0.000 2.129 422 E HA 0.673 5.023 4.350 -0.000 0.000 0.268 422 E C -1.481 175.102 176.600 -0.029 0.000 0.900 422 E CA -0.743 55.657 56.400 -0.000 0.000 0.755 422 E CB 1.614 31.305 29.700 -0.014 0.000 1.117 422 E HN 0.803 nan 8.360 nan 0.000 0.410 423 I N 4.243 124.775 120.570 -0.064 0.000 2.433 423 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 423 I C -0.277 175.548 176.117 -0.487 0.000 1.001 423 I CA -0.760 60.387 61.300 -0.255 0.000 1.119 423 I CB 1.454 39.251 38.000 -0.339 0.000 1.289 423 I HN 0.460 nan 8.210 nan 0.000 0.438 424 H N 6.303 125.249 119.070 -0.205 0.000 2.504 424 H HA 0.372 4.928 4.556 -0.000 0.000 0.322 424 H C -1.184 173.995 175.328 -0.249 0.000 1.055 424 H CA -0.449 55.572 56.048 -0.044 0.000 1.231 424 H CB 1.159 30.975 29.762 0.089 0.000 1.417 424 H HN 0.343 nan 8.280 nan 0.000 0.472 425 F N 3.957 124.077 119.950 0.284 0.000 2.361 425 F HA 0.321 4.848 4.527 -0.000 0.000 0.364 425 F C 0.127 176.006 175.800 0.132 0.000 1.120 425 F CA -0.600 57.509 58.000 0.182 0.000 1.102 425 F CB 0.809 39.906 39.000 0.161 0.000 1.183 425 F HN 0.173 nan 8.300 nan 0.000 0.476 426 L N 2.652 123.968 121.223 0.155 0.000 2.365 426 L HA 0.735 5.075 4.340 -0.000 0.000 0.273 426 L C -0.208 176.525 176.870 -0.229 0.000 1.000 426 L CA -0.707 54.094 54.840 -0.065 0.000 0.819 426 L CB 2.163 44.197 42.059 -0.042 0.000 1.284 426 L HN 0.533 nan 8.230 nan 0.000 0.418 427 S N 1.432 116.821 115.700 -0.520 0.000 2.603 427 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 427 S C -0.833 173.197 174.600 -0.951 0.000 1.168 427 S CA -0.464 57.402 58.200 -0.557 0.000 0.963 427 S CB 1.642 64.686 63.200 -0.260 0.000 1.078 427 S HN 0.707 nan 8.310 nan 0.000 0.477 428 A N 4.519 126.737 122.820 -1.004 0.000 2.415 428 A HA 0.599 4.919 4.320 -0.000 0.000 0.309 428 A C -0.230 177.058 177.584 -0.494 0.000 1.356 428 A CA -0.314 51.031 52.037 -1.154 0.000 0.998 428 A CB -0.257 17.832 19.000 -1.518 0.000 1.145 428 A HN 0.762 nan 8.150 nan 0.000 0.545 429 V N 2.706 122.572 119.914 -0.079 0.000 2.472 429 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 429 V C 0.466 176.721 176.094 0.269 0.000 1.037 429 V CA -0.162 62.179 62.300 0.068 0.000 0.908 429 V CB 0.303 32.136 31.823 0.017 0.000 0.985 429 V HN 1.306 nan 8.190 nan 0.000 0.454 430 C N 2.154 121.565 119.300 0.185 0.000 3.253 430 C HA 0.758 5.218 4.460 -0.000 0.000 0.362 430 C C -1.024 174.029 174.990 0.105 0.000 1.487 430 C CA -0.875 58.234 59.018 0.152 0.000 1.179 430 C CB 1.585 29.417 27.740 0.153 0.000 1.660 430 C HN 0.890 nan 8.230 nan 0.000 0.438 431 E N 0.874 121.142 120.200 0.113 0.000 2.234 431 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 431 E C -1.429 175.238 176.600 0.113 0.000 0.877 431 E CA -0.306 56.176 56.400 0.136 0.000 0.758 431 E CB 1.396 31.227 29.700 0.219 0.000 1.170 431 E HN 0.623 nan 8.360 nan 0.000 0.415 432 N N 5.063 123.815 118.700 0.087 0.000 2.469 432 N HA 0.196 4.936 4.740 -0.000 0.000 0.239 432 N C -1.063 174.501 175.510 0.091 0.000 1.053 432 N CA 0.057 53.152 53.050 0.074 0.000 0.937 432 N CB 0.320 38.827 38.487 0.034 0.000 1.163 432 N HN 0.439 nan 8.380 nan 0.000 0.509 433 M N 1.475 121.140 119.600 0.108 0.000 2.727 433 M HA 0.463 4.943 4.480 -0.000 0.000 0.300 433 M C -0.665 175.643 176.300 0.013 0.000 1.246 433 M CA -1.034 54.320 55.300 0.091 0.000 0.835 433 M CB 1.633 34.299 32.600 0.110 0.000 1.755 433 M HN -0.074 nan 8.290 nan 0.000 0.473 434 V N 0.718 120.593 119.914 -0.065 0.000 2.398 434 V HA 0.735 4.855 4.120 -0.000 0.000 0.286 434 V C -0.141 175.867 176.094 -0.143 0.000 1.026 434 V CA -0.186 61.960 62.300 -0.257 0.000 0.868 434 V CB 1.514 33.115 31.823 -0.371 0.000 0.982 434 V HN 0.962 nan 8.190 nan 0.000 0.443 435 S N 3.022 118.672 115.700 -0.084 0.000 2.595 435 S HA 0.315 4.785 4.470 -0.000 0.000 0.270 435 S C 0.584 175.284 174.600 0.166 0.000 1.145 435 S CA -0.218 58.005 58.200 0.039 0.000 0.825 435 S CB 1.645 64.872 63.200 0.045 0.000 1.107 435 S HN 0.855 nan 8.310 nan 0.000 0.461 436 K N 1.614 122.090 120.400 0.127 0.000 2.281 436 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 436 K C 0.808 177.482 176.600 0.123 0.000 1.046 436 K CA 2.075 58.442 56.287 0.132 0.000 0.938 436 K CB -0.565 31.978 32.500 0.072 0.000 0.737 436 K HN 0.528 nan 8.250 nan 0.000 0.458 437 N N 0.406 119.172 118.700 0.111 0.000 2.280 437 N HA 0.053 4.793 4.740 -0.000 0.000 0.192 437 N C -0.591 175.001 175.510 0.137 0.000 1.109 437 N CA -0.331 52.775 53.050 0.092 0.000 0.855 437 N CB 0.608 39.126 38.487 0.052 0.000 0.974 437 N HN 0.045 nan 8.380 nan 0.000 0.482 438 S N 0.851 116.686 115.700 0.225 0.000 2.593 438 S HA 0.036 4.506 4.470 -0.000 0.000 0.269 438 S C -0.181 174.628 174.600 0.348 0.000 1.334 438 S CA -0.593 57.795 58.200 0.312 0.000 1.015 438 S CB 0.188 63.624 63.200 0.393 0.000 0.912 438 S HN 0.283 nan 8.310 nan 0.000 0.541 439 Y N 0.889 121.254 120.300 0.109 0.000 2.357 439 Y HA 0.618 5.168 4.550 -0.000 0.000 0.340 439 Y C 0.124 176.080 175.900 0.094 0.000 1.260 439 Y CA -1.284 56.858 58.100 0.070 0.000 1.425 439 Y CB 0.123 38.611 38.460 0.047 0.000 1.326 439 Y HN 0.461 nan 8.280 nan 0.000 0.580 440 R N 1.691 122.129 120.500 -0.104 0.000 2.828 440 R HA 0.520 4.860 4.340 -0.000 0.000 0.264 440 R C -2.707 173.414 176.300 -0.298 0.000 1.022 440 R CA -2.271 53.680 56.100 -0.249 0.000 1.021 440 R CB 0.665 30.810 30.300 -0.258 0.000 1.163 440 R HN 0.444 nan 8.270 nan 0.000 0.494 441 P HA 0.016 nan 4.420 nan 0.000 0.264 441 P C 0.474 177.699 177.300 -0.125 0.000 1.193 441 P CA 0.812 63.804 63.100 -0.181 0.000 0.763 441 P CB 0.720 32.346 31.700 -0.123 0.000 0.810 442 G N 2.373 111.123 108.800 -0.084 0.000 2.279 442 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.223 442 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.223 442 G C -0.089 174.795 174.900 -0.027 0.000 1.015 442 G CA -0.323 44.747 45.100 -0.049 0.000 0.621 442 G HN 0.500 nan 8.290 nan 0.000 0.506 443 D N 0.825 121.209 120.400 -0.026 0.000 2.525 443 D HA 0.381 5.021 4.640 -0.000 0.000 0.235 443 D C 0.720 177.058 176.300 0.064 0.000 1.137 443 D CA 0.582 54.597 54.000 0.025 0.000 0.868 443 D CB 0.664 41.510 40.800 0.077 0.000 1.180 443 D HN 0.409 nan 8.370 nan 0.000 0.465 444 I N 3.290 123.898 120.570 0.063 0.000 2.354 444 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 444 I C 0.265 176.440 176.117 0.097 0.000 0.989 444 I CA -0.707 60.646 61.300 0.088 0.000 1.188 444 I CB 0.868 38.914 38.000 0.076 0.000 1.342 444 I HN 0.222 nan 8.210 nan 0.000 0.457 445 I N 1.827 122.470 120.570 0.122 0.000 3.002 445 I HA 0.649 4.819 4.170 -0.000 0.000 0.310 445 I C -0.842 175.349 176.117 0.123 0.000 1.087 445 I CA -0.510 60.859 61.300 0.115 0.000 1.017 445 I CB 2.503 40.579 38.000 0.126 0.000 1.226 445 I HN 0.278 nan 8.210 nan 0.000 0.443 446 T N 3.210 117.827 114.554 0.104 0.000 2.791 446 T HA 0.664 5.014 4.350 -0.000 0.000 0.288 446 T C 0.180 174.951 174.700 0.119 0.000 0.999 446 T CA -0.418 61.748 62.100 0.110 0.000 0.952 446 T CB 1.325 70.241 68.868 0.080 0.000 0.938 446 T HN 0.848 nan 8.240 nan 0.000 0.444 447 A N 2.346 125.267 122.820 0.167 0.000 2.386 447 A HA 0.445 4.765 4.320 -0.000 0.000 0.246 447 A C 1.722 179.390 177.584 0.140 0.000 1.089 447 A CA -0.118 52.023 52.037 0.173 0.000 0.790 447 A CB -0.014 19.176 19.000 0.317 0.000 1.042 447 A HN 0.965 nan 8.150 nan 0.000 0.497 448 S N 0.337 116.111 115.700 0.123 0.000 2.469 448 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 448 S C 0.956 175.609 174.600 0.087 0.000 0.998 448 S CA 1.197 59.454 58.200 0.095 0.000 0.957 448 S CB -0.551 62.702 63.200 0.088 0.000 0.764 448 S HN 0.903 nan 8.310 nan 0.000 0.514 449 N N 1.001 119.772 118.700 0.118 0.000 2.322 449 N HA 0.251 4.991 4.740 -0.000 0.000 0.194 449 N C 1.204 176.738 175.510 0.039 0.000 1.126 449 N CA 0.550 53.640 53.050 0.068 0.000 0.845 449 N CB -0.358 38.165 38.487 0.060 0.000 0.976 449 N HN 0.542 nan 8.380 nan 0.000 0.475 450 G N 0.025 108.862 108.800 0.062 0.000 2.225 450 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 450 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 450 G C -0.154 174.774 174.900 0.047 0.000 0.988 450 G CA 0.133 45.259 45.100 0.044 0.000 0.625 450 G HN 0.462 nan 8.290 nan 0.000 0.527 451 K N 2.337 122.770 120.400 0.055 0.000 2.416 451 K HA 0.387 4.707 4.320 -0.000 0.000 0.283 451 K C 0.924 177.595 176.600 0.119 0.000 1.037 451 K CA 0.737 57.049 56.287 0.042 0.000 0.995 451 K CB 0.450 32.915 32.500 -0.058 0.000 0.938 451 K HN 0.427 nan 8.250 nan 0.000 0.475 452 T N 0.747 115.359 114.554 0.096 0.000 2.856 452 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 452 T C 0.217 175.017 174.700 0.167 0.000 0.980 452 T CA -0.733 61.441 62.100 0.124 0.000 1.091 452 T CB 0.400 69.326 68.868 0.098 0.000 0.936 452 T HN 0.330 nan 8.240 nan 0.000 0.503 453 I N 2.064 122.755 120.570 0.202 0.000 2.436 453 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 453 I C 0.216 176.446 176.117 0.189 0.000 1.010 453 I CA -0.862 60.592 61.300 0.255 0.000 1.098 453 I CB 2.022 40.237 38.000 0.357 0.000 1.266 453 I HN 0.741 nan 8.210 nan 0.000 0.434 454 E N 5.776 126.078 120.200 0.170 0.000 2.194 454 E HA 0.287 4.637 4.350 -0.000 0.000 0.284 454 E C -1.051 175.607 176.600 0.096 0.000 1.035 454 E CA -0.597 55.878 56.400 0.125 0.000 0.836 454 E CB 1.142 30.915 29.700 0.123 0.000 1.070 454 E HN 0.379 nan 8.360 nan 0.000 0.401 455 V N 5.404 125.362 119.914 0.073 0.000 2.397 455 V HA 0.146 4.266 4.120 -0.000 0.000 0.262 455 V C 1.189 177.268 176.094 -0.024 0.000 1.047 455 V CA 0.602 62.918 62.300 0.027 0.000 1.003 455 V CB 0.950 32.785 31.823 0.020 0.000 1.037 455 V HN 0.944 nan 8.190 nan 0.000 0.480 456 G N 3.828 112.610 108.800 -0.029 0.000 2.744 456 G HA2 0.017 3.977 3.960 -0.000 0.000 0.211 456 G HA3 0.017 3.977 3.960 -0.000 0.000 0.211 456 G C 0.561 175.425 174.900 -0.060 0.000 1.146 456 G CA 0.081 45.160 45.100 -0.035 0.000 0.787 456 G HN 0.598 nan 8.290 nan 0.000 0.534 457 N N -0.272 118.380 118.700 -0.080 0.000 2.648 457 N HA 0.022 4.762 4.740 -0.000 0.000 0.272 457 N C 1.092 176.538 175.510 -0.107 0.000 1.118 457 N CA 0.382 53.380 53.050 -0.087 0.000 0.973 457 N CB 1.187 39.640 38.487 -0.057 0.000 1.565 457 N HN -0.022 nan 8.380 nan 0.000 0.542 458 T N -0.635 113.810 114.554 -0.183 0.000 2.929 458 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 458 T C 1.076 175.794 174.700 0.030 0.000 1.085 458 T CA 1.183 63.144 62.100 -0.232 0.000 1.125 458 T CB 0.050 68.672 68.868 -0.410 0.000 0.874 458 T HN 0.350 nan 8.240 nan 0.000 0.494 459 D N 1.950 122.344 120.400 -0.009 0.000 2.317 459 D HA 0.168 4.808 4.640 -0.000 0.000 0.211 459 D C 1.248 177.550 176.300 0.004 0.000 0.966 459 D CA 0.445 54.447 54.000 0.002 0.000 0.876 459 D CB -0.382 40.407 40.800 -0.018 0.000 0.927 459 D HN 0.581 nan 8.370 nan 0.000 0.519 460 A N 1.045 123.861 122.820 -0.006 0.000 3.202 460 A HA 0.114 4.434 4.320 -0.000 0.000 0.258 460 A C 1.385 178.958 177.584 -0.018 0.000 1.572 460 A CA -0.267 51.750 52.037 -0.033 0.000 1.241 460 A CB -0.346 18.604 19.000 -0.083 0.000 1.127 460 A HN 0.188 nan 8.150 nan 0.000 0.648 461 E N 0.276 120.495 120.200 0.033 0.000 2.318 461 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 461 E C 1.485 178.086 176.600 0.002 0.000 0.998 461 E CA 1.147 57.584 56.400 0.063 0.000 0.859 461 E CB -0.781 28.982 29.700 0.104 0.000 0.812 461 E HN 0.382 nan 8.360 nan 0.000 0.492 462 G N 2.963 111.755 108.800 -0.014 0.000 2.433 462 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.216 462 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.216 462 G C 1.884 176.771 174.900 -0.021 0.000 1.186 462 G CA 1.475 46.565 45.100 -0.017 0.000 0.779 462 G HN 0.454 nan 8.290 nan 0.000 0.543 463 R N 0.355 120.830 120.500 -0.041 0.000 2.127 463 R HA 0.058 4.398 4.340 -0.000 0.000 0.238 463 R C 2.338 178.639 176.300 0.002 0.000 1.134 463 R CA 1.296 57.382 56.100 -0.024 0.000 0.975 463 R CB -0.687 29.533 30.300 -0.134 0.000 0.865 463 R HN 0.396 nan 8.270 nan 0.000 0.447 464 L N 1.659 122.848 121.223 -0.057 0.000 2.027 464 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 464 L C 2.920 179.781 176.870 -0.014 0.000 1.074 464 L CA 1.998 56.830 54.840 -0.013 0.000 0.745 464 L CB -0.931 41.126 42.059 -0.004 0.000 0.898 464 L HN 0.470 nan 8.230 nan 0.000 0.433 465 T N -1.809 112.743 114.554 -0.004 0.000 2.777 465 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 465 T C 1.895 176.526 174.700 -0.115 0.000 1.040 465 T CA 0.879 62.966 62.100 -0.022 0.000 1.141 465 T CB -0.597 68.254 68.868 -0.028 0.000 0.868 465 T HN 0.187 nan 8.240 nan 0.000 0.444 466 L N 1.168 122.342 121.223 -0.081 0.000 2.131 466 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 466 L C 3.343 180.144 176.870 -0.115 0.000 1.092 466 L CA 1.057 55.858 54.840 -0.064 0.000 0.759 466 L CB -0.849 41.215 42.059 0.008 0.000 0.903 466 L HN 0.400 nan 8.230 nan 0.000 0.435 467 A N 0.037 122.713 122.820 -0.240 0.000 1.873 467 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 467 A C 2.017 179.390 177.584 -0.351 0.000 1.193 467 A CA 2.284 53.922 52.037 -0.665 0.000 0.629 467 A CB -0.597 17.654 19.000 -1.248 0.000 0.826 467 A HN 0.358 nan 8.150 nan 0.000 0.447 468 D N -0.520 119.781 120.400 -0.164 0.000 2.183 468 D HA 0.043 4.683 4.640 -0.000 0.000 0.203 468 D C 2.216 178.572 176.300 0.093 0.000 0.969 468 D CA 1.275 55.277 54.000 0.004 0.000 0.842 468 D CB -0.269 40.590 40.800 0.099 0.000 0.957 468 D HN 0.423 nan 8.370 nan 0.000 0.484 469 A N 0.590 123.457 122.820 0.079 0.000 1.898 469 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 469 A C 2.377 180.083 177.584 0.202 0.000 1.181 469 A CA 0.676 52.841 52.037 0.213 0.000 0.620 469 A CB -0.642 18.365 19.000 0.011 0.000 0.819 469 A HN 0.181 nan 8.150 nan 0.000 0.442 470 L N -0.506 120.769 121.223 0.088 0.000 2.046 470 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 470 L C 2.531 179.449 176.870 0.080 0.000 1.077 470 L CA 1.134 56.014 54.840 0.067 0.000 0.747 470 L CB -0.614 41.424 42.059 -0.035 0.000 0.896 470 L HN 0.240 nan 8.230 nan 0.000 0.432 471 V N -0.945 119.026 119.914 0.095 0.000 2.332 471 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 471 V C 2.215 178.358 176.094 0.080 0.000 1.055 471 V CA 1.976 64.331 62.300 0.091 0.000 1.038 471 V CB -0.699 31.196 31.823 0.120 0.000 0.651 471 V HN 0.400 nan 8.190 nan 0.000 0.450 472 Y N 1.249 121.542 120.300 -0.012 0.000 2.114 472 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 472 Y C 2.431 178.308 175.900 -0.037 0.000 1.143 472 Y CA 1.818 59.886 58.100 -0.052 0.000 1.135 472 Y CB -0.539 37.858 38.460 -0.105 0.000 0.980 472 Y HN 0.154 nan 8.280 nan 0.000 0.499 473 A N 0.061 122.993 122.820 0.188 0.000 1.883 473 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 473 A C 2.195 179.758 177.584 -0.034 0.000 1.186 473 A CA 2.101 54.187 52.037 0.080 0.000 0.624 473 A CB -0.972 18.114 19.000 0.143 0.000 0.822 473 A HN 0.669 nan 8.150 nan 0.000 0.444 474 E N -0.288 119.904 120.200 -0.014 0.000 2.150 474 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 474 E C 1.861 178.410 176.600 -0.084 0.000 0.985 474 E CA 1.132 57.513 56.400 -0.032 0.000 0.814 474 E CB -0.094 29.595 29.700 -0.018 0.000 0.752 474 E HN 0.600 nan 8.360 nan 0.000 0.466 475 K N -0.081 120.239 120.400 -0.133 0.000 2.280 475 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 475 K C 1.576 178.051 176.600 -0.207 0.000 1.047 475 K CA 0.423 56.607 56.287 -0.172 0.000 0.942 475 K CB 0.079 32.444 32.500 -0.225 0.000 0.739 475 K HN 0.138 nan 8.250 nan 0.000 0.457 476 L N 0.019 121.091 121.223 -0.251 0.000 2.465 476 L HA 0.022 4.362 4.340 -0.000 0.000 0.224 476 L C 0.967 177.746 176.870 -0.152 0.000 1.145 476 L CA 1.141 55.822 54.840 -0.266 0.000 0.834 476 L CB -0.833 40.982 42.059 -0.406 0.000 0.944 476 L HN 0.365 nan 8.230 nan 0.000 0.451 477 G N 0.261 109.000 108.800 -0.102 0.000 2.324 477 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.292 477 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.292 477 G C 0.232 175.111 174.900 -0.035 0.000 1.079 477 G CA 0.320 45.385 45.100 -0.058 0.000 1.026 477 G HN 0.404 nan 8.290 nan 0.000 0.506 478 V N -3.220 116.680 119.914 -0.024 0.000 3.109 478 V HA 0.730 4.850 4.120 -0.000 0.000 0.317 478 V C 1.022 177.091 176.094 -0.042 0.000 1.074 478 V CA 0.053 62.355 62.300 0.004 0.000 1.033 478 V CB 1.691 33.552 31.823 0.062 0.000 1.111 478 V HN 0.087 nan 8.190 nan 0.000 0.458 479 D N -0.594 119.733 120.400 -0.122 0.000 2.216 479 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 479 D C -0.336 175.738 176.300 -0.377 0.000 0.960 479 D CA 1.698 55.494 54.000 -0.341 0.000 0.861 479 D CB 0.179 40.628 40.800 -0.586 0.000 0.985 479 D HN 0.635 nan 8.370 nan 0.000 0.493 480 Y N -0.159 120.222 120.300 0.134 0.000 2.462 480 Y HA 0.484 5.034 4.550 -0.000 0.000 0.346 480 Y C -0.044 175.962 175.900 0.176 0.000 0.976 480 Y CA -1.004 57.201 58.100 0.174 0.000 1.044 480 Y CB 1.736 40.354 38.460 0.263 0.000 1.230 480 Y HN -0.301 nan 8.280 nan 0.000 0.455 481 I N 3.595 124.387 120.570 0.371 0.000 2.382 481 I HA 0.483 4.653 4.170 -0.000 0.000 0.286 481 I C -1.055 175.230 176.117 0.279 0.000 1.002 481 I CA -0.921 60.574 61.300 0.325 0.000 1.135 481 I CB 1.407 39.626 38.000 0.365 0.000 1.288 481 I HN 0.224 nan 8.210 nan 0.000 0.448 482 V N 5.000 125.008 119.914 0.157 0.000 2.409 482 V HA 0.277 4.397 4.120 -0.000 0.000 0.291 482 V C -0.493 175.653 176.094 0.088 0.000 1.020 482 V CA -0.616 61.683 62.300 -0.001 0.000 0.848 482 V CB 1.663 33.351 31.823 -0.225 0.000 0.990 482 V HN 0.839 nan 8.190 nan 0.000 0.430 483 D N 4.152 124.640 120.400 0.147 0.000 2.217 483 D HA 0.684 5.324 4.640 -0.000 0.000 0.248 483 D C -0.545 175.832 176.300 0.128 0.000 1.008 483 D CA -0.575 53.542 54.000 0.195 0.000 0.914 483 D CB 2.442 43.448 40.800 0.343 0.000 1.182 483 D HN 0.513 nan 8.370 nan 0.000 0.451 484 I N 0.520 121.152 120.570 0.103 0.000 2.569 484 I HA 0.704 4.874 4.170 -0.000 0.000 0.290 484 I C -1.841 174.311 176.117 0.057 0.000 1.088 484 I CA -0.590 60.742 61.300 0.053 0.000 1.047 484 I CB 1.407 39.430 38.000 0.039 0.000 1.237 484 I HN 0.800 nan 8.210 nan 0.000 0.421 485 A N 3.415 126.260 122.820 0.041 0.000 2.555 485 A HA 0.520 4.840 4.320 -0.000 0.000 0.297 485 A C -0.472 177.107 177.584 -0.008 0.000 1.060 485 A CA -0.398 51.658 52.037 0.033 0.000 0.710 485 A CB 1.231 20.309 19.000 0.129 0.000 1.282 485 A HN 0.700 nan 8.150 nan 0.000 0.399 486 T N 1.308 115.799 114.554 -0.106 0.000 3.842 486 T HA 0.320 4.670 4.350 -0.000 0.000 0.267 486 T C 0.756 175.429 174.700 -0.045 0.000 1.173 486 T CA -0.017 61.992 62.100 -0.151 0.000 1.142 486 T CB -0.307 68.250 68.868 -0.519 0.000 1.191 486 T HN 0.584 nan 8.240 nan 0.000 0.895 487 L N 2.974 124.232 121.223 0.058 0.000 2.145 487 L HA 0.300 4.640 4.340 -0.000 0.000 0.201 487 L C 1.170 178.097 176.870 0.095 0.000 1.075 487 L CA 1.192 56.091 54.840 0.100 0.000 0.773 487 L CB 0.092 42.281 42.059 0.216 0.000 0.936 487 L HN 0.853 nan 8.230 nan 0.000 0.451 488 T N -4.477 110.152 114.554 0.124 0.000 2.928 488 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 488 T C 0.915 175.708 174.700 0.154 0.000 1.000 488 T CA -0.318 61.858 62.100 0.125 0.000 0.989 488 T CB 1.279 70.223 68.868 0.127 0.000 1.005 488 T HN 0.140 nan 8.240 nan 0.000 0.442 489 G N 1.648 110.540 108.800 0.153 0.000 2.462 489 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.220 489 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.220 489 G C 1.638 176.679 174.900 0.236 0.000 1.121 489 G CA 0.748 45.956 45.100 0.180 0.000 0.758 489 G HN 1.187 nan 8.290 nan 0.000 0.559 490 A N 0.763 123.727 122.820 0.239 0.000 1.986 490 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 490 A C 2.381 180.134 177.584 0.281 0.000 1.171 490 A CA 2.012 54.230 52.037 0.302 0.000 0.640 490 A CB -0.354 18.754 19.000 0.180 0.000 0.811 490 A HN 0.305 nan 8.150 nan 0.000 0.451 491 M N -0.555 119.171 119.600 0.210 0.000 2.192 491 M HA -0.158 4.322 4.480 -0.000 0.000 0.259 491 M C 2.004 178.363 176.300 0.098 0.000 1.071 491 M CA 1.213 56.615 55.300 0.170 0.000 1.082 491 M CB -1.424 31.270 32.600 0.158 0.000 1.373 491 M HN 0.446 nan 8.290 nan 0.000 0.408 492 L N -1.995 119.250 121.223 0.036 0.000 2.201 492 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 492 L C 2.015 178.729 176.870 -0.260 0.000 1.105 492 L CA 1.137 55.886 54.840 -0.152 0.000 0.775 492 L CB -0.534 41.338 42.059 -0.313 0.000 0.913 492 L HN 0.246 nan 8.230 nan 0.000 0.440 493 Y N -1.320 118.991 120.300 0.019 0.000 2.503 493 Y HA -0.084 4.466 4.550 -0.000 0.000 0.278 493 Y C 2.785 178.687 175.900 0.004 0.000 1.111 493 Y CA 0.752 58.854 58.100 0.004 0.000 1.270 493 Y CB 0.045 38.509 38.460 0.007 0.000 1.063 493 Y HN 0.209 nan 8.280 nan 0.000 0.548 494 S N -0.453 115.340 115.700 0.154 0.000 2.357 494 S HA 0.016 4.485 4.470 -0.000 0.000 0.209 494 S C 1.594 176.200 174.600 0.011 0.000 1.023 494 S CA 0.622 58.879 58.200 0.095 0.000 0.933 494 S CB -0.639 62.645 63.200 0.139 0.000 0.897 494 S HN 0.334 nan 8.310 nan 0.000 0.529 495 L N 0.965 122.199 121.223 0.019 0.000 2.515 495 L HA 0.410 4.750 4.340 -0.000 0.000 0.223 495 L C 1.550 178.399 176.870 -0.035 0.000 1.079 495 L CA 0.379 55.198 54.840 -0.035 0.000 0.857 495 L CB -0.356 41.729 42.059 0.042 0.000 1.050 495 L HN 0.757 nan 8.230 nan 0.000 0.476 496 G N 0.842 109.635 108.800 -0.012 0.000 2.466 496 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 496 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 496 G C 0.492 175.413 174.900 0.034 0.000 1.237 496 G CA 0.080 45.165 45.100 -0.025 0.000 0.954 496 G HN 0.146 nan 8.290 nan 0.000 0.580 497 T N -2.749 111.842 114.554 0.062 0.000 3.086 497 T HA 0.492 4.842 4.350 -0.000 0.000 0.250 497 T C 1.927 176.705 174.700 0.130 0.000 1.074 497 T CA 1.677 63.857 62.100 0.133 0.000 0.988 497 T CB 0.507 69.490 68.868 0.192 0.000 0.988 497 T HN 0.671 nan 8.240 nan 0.000 0.530 498 S N -0.413 115.382 115.700 0.158 0.000 2.499 498 S HA 0.346 4.816 4.470 -0.000 0.000 0.225 498 S C -0.339 174.452 174.600 0.318 0.000 1.050 498 S CA -0.339 58.013 58.200 0.252 0.000 0.928 498 S CB 0.068 63.464 63.200 0.326 0.000 0.803 498 S HN 0.611 nan 8.310 nan 0.000 0.506 499 Y N 1.100 121.411 120.300 0.018 0.000 2.364 499 Y HA 0.644 5.194 4.550 -0.000 0.000 0.340 499 Y C 0.248 176.138 175.900 -0.015 0.000 0.975 499 Y CA -1.156 56.978 58.100 0.056 0.000 1.089 499 Y CB 1.211 39.719 38.460 0.079 0.000 1.192 499 Y HN 0.126 nan 8.280 nan 0.000 0.454 500 A N 2.188 125.037 122.820 0.049 0.000 2.287 500 A HA 0.672 4.992 4.320 -0.000 0.000 0.273 500 A C 0.360 178.007 177.584 0.104 0.000 1.091 500 A CA 0.008 52.025 52.037 -0.034 0.000 0.817 500 A CB 0.156 19.085 19.000 -0.118 0.000 1.069 500 A HN 0.854 nan 8.150 nan 0.000 0.492 501 G N -1.071 107.769 108.800 0.066 0.000 2.371 501 G HA2 0.526 4.486 3.960 -0.000 0.000 0.326 501 G HA3 0.526 4.486 3.960 -0.000 0.000 0.326 501 G C -1.062 173.777 174.900 -0.101 0.000 1.127 501 G CA -0.265 44.836 45.100 0.002 0.000 0.885 501 G HN 1.296 nan 8.290 nan 0.000 0.477 502 V N 2.756 122.538 119.914 -0.220 0.000 2.531 502 V HA 0.812 4.932 4.120 -0.000 0.000 0.301 502 V C -1.302 174.646 176.094 -0.244 0.000 1.034 502 V CA -0.933 61.259 62.300 -0.181 0.000 0.865 502 V CB 0.905 32.633 31.823 -0.159 0.000 0.995 502 V HN 0.561 nan 8.190 nan 0.000 0.424 503 F N 4.438 124.390 119.950 0.005 0.000 2.579 503 F HA 0.993 5.520 4.527 -0.000 0.000 0.324 503 F C 0.739 176.404 175.800 -0.224 0.000 1.058 503 F CA -0.089 57.959 58.000 0.079 0.000 0.944 503 F CB 2.543 41.650 39.000 0.178 0.000 1.245 503 F HN 0.776 nan 8.300 nan 0.000 0.477 504 G N 0.463 109.281 108.800 0.030 0.000 2.495 504 G HA2 0.275 4.235 3.960 -0.000 0.000 0.294 504 G HA3 0.275 4.235 3.960 -0.000 0.000 0.294 504 G C -1.301 173.674 174.900 0.126 0.000 1.397 504 G CA -0.903 44.056 45.100 -0.235 0.000 0.790 504 G HN 0.612 nan 8.290 nan 0.000 0.486 505 N N -0.511 118.334 118.700 0.242 0.000 2.203 505 N HA 0.105 4.845 4.740 -0.000 0.000 0.207 505 N C -0.075 175.549 175.510 0.189 0.000 1.130 505 N CA -0.338 52.899 53.050 0.312 0.000 0.861 505 N CB 0.675 39.427 38.487 0.442 0.000 1.005 505 N HN 0.447 nan 8.380 nan 0.000 0.507 506 N N 0.506 119.266 118.700 0.100 0.000 2.519 506 N HA 0.050 4.790 4.740 -0.000 0.000 0.291 506 N C -0.355 175.114 175.510 -0.070 0.000 1.107 506 N CA -0.098 52.984 53.050 0.053 0.000 0.904 506 N CB 1.957 40.503 38.487 0.099 0.000 1.500 506 N HN 0.057 nan 8.380 nan 0.000 0.510 507 E N 1.920 122.079 120.200 -0.068 0.000 2.058 507 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 507 E C 0.531 176.988 176.600 -0.238 0.000 0.997 507 E CA 1.699 57.974 56.400 -0.207 0.000 0.801 507 E CB 0.386 30.040 29.700 -0.075 0.000 0.746 507 E HN 0.537 nan 8.360 nan 0.000 0.450 508 E N 0.486 120.621 120.200 -0.108 0.000 2.058 508 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 508 E C 1.928 178.438 176.600 -0.150 0.000 0.997 508 E CA 0.737 57.086 56.400 -0.084 0.000 0.801 508 E CB -0.513 29.197 29.700 0.017 0.000 0.746 508 E HN 0.207 nan 8.360 nan 0.000 0.450 509 L N 0.556 121.687 121.223 -0.154 0.000 2.017 509 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 509 L C 2.122 178.783 176.870 -0.349 0.000 1.073 509 L CA 1.513 56.187 54.840 -0.276 0.000 0.745 509 L CB -0.632 41.307 42.059 -0.200 0.000 0.894 509 L HN 0.134 nan 8.230 nan 0.000 0.432 510 I N 0.037 120.358 120.570 -0.415 0.000 2.151 510 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 510 I C 2.204 178.015 176.117 -0.510 0.000 1.080 510 I CA 1.507 62.457 61.300 -0.583 0.000 1.339 510 I CB -0.553 36.851 38.000 -0.993 0.000 1.039 510 I HN 0.405 nan 8.210 nan 0.000 0.409 511 N N 0.787 119.223 118.700 -0.439 0.000 2.166 511 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 511 N C 1.756 177.151 175.510 -0.192 0.000 1.019 511 N CA 1.213 54.083 53.050 -0.300 0.000 0.856 511 N CB -0.197 38.155 38.487 -0.224 0.000 0.993 511 N HN 0.413 nan 8.380 nan 0.000 0.426 512 K N 0.648 120.953 120.400 -0.159 0.000 2.032 512 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 512 K C 1.967 178.552 176.600 -0.025 0.000 1.048 512 K CA 0.838 57.100 56.287 -0.041 0.000 0.927 512 K CB -0.065 32.464 32.500 0.048 0.000 0.712 512 K HN 0.092 nan 8.250 nan 0.000 0.441 513 I N 1.578 122.028 120.570 -0.200 0.000 2.163 513 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 513 I C 2.311 178.336 176.117 -0.153 0.000 1.085 513 I CA 1.574 62.723 61.300 -0.252 0.000 1.347 513 I CB -1.207 36.570 38.000 -0.371 0.000 1.044 513 I HN 0.188 nan 8.210 nan 0.000 0.408 514 L N 0.150 121.266 121.223 -0.179 0.000 2.083 514 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 514 L C 2.659 179.483 176.870 -0.076 0.000 1.083 514 L CA 1.384 56.144 54.840 -0.134 0.000 0.752 514 L CB -0.658 41.295 42.059 -0.178 0.000 0.899 514 L HN 0.290 nan 8.230 nan 0.000 0.433 515 Q N 0.090 119.853 119.800 -0.062 0.000 2.123 515 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 515 Q C 2.173 178.173 176.000 -0.001 0.000 0.966 515 Q CA 2.075 57.862 55.803 -0.026 0.000 0.845 515 Q CB -0.153 28.573 28.738 -0.021 0.000 0.907 515 Q HN 0.321 nan 8.270 nan 0.000 0.439 516 S N -0.180 115.530 115.700 0.017 0.000 2.399 516 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 516 S C 1.928 176.527 174.600 -0.002 0.000 1.022 516 S CA 0.995 59.220 58.200 0.041 0.000 0.983 516 S CB -0.571 62.691 63.200 0.102 0.000 0.803 516 S HN 0.534 nan 8.310 nan 0.000 0.480 517 S N 1.358 117.038 115.700 -0.033 0.000 2.356 517 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 517 S C 1.858 176.431 174.600 -0.044 0.000 1.032 517 S CA 1.445 59.615 58.200 -0.051 0.000 1.005 517 S CB -0.222 62.950 63.200 -0.047 0.000 0.867 517 S HN 0.372 nan 8.310 nan 0.000 0.449 518 K N 0.187 120.571 120.400 -0.026 0.000 2.032 518 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 518 K C 2.447 179.044 176.600 -0.005 0.000 1.048 518 K CA 1.971 58.249 56.287 -0.015 0.000 0.927 518 K CB -0.481 32.017 32.500 -0.003 0.000 0.712 518 K HN 0.707 nan 8.250 nan 0.000 0.441 519 T N -2.146 112.418 114.554 0.016 0.000 3.014 519 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 519 T C 1.929 176.679 174.700 0.083 0.000 1.078 519 T CA 1.115 63.243 62.100 0.047 0.000 1.135 519 T CB -0.180 68.722 68.868 0.056 0.000 0.895 519 T HN 0.182 nan 8.240 nan 0.000 0.480 520 S N 1.582 117.322 115.700 0.066 0.000 2.470 520 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 520 S C 1.084 175.730 174.600 0.075 0.000 1.006 520 S CA 0.280 58.539 58.200 0.099 0.000 0.934 520 S CB -0.688 62.518 63.200 0.010 0.000 0.778 520 S HN 0.559 nan 8.310 nan 0.000 0.517 521 N N 1.540 120.221 118.700 -0.032 0.000 2.747 521 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 521 N C -1.269 174.158 175.510 -0.138 0.000 1.107 521 N CA 0.904 53.854 53.050 -0.167 0.000 0.707 521 N CB -1.343 36.887 38.487 -0.429 0.000 1.054 521 N HN 0.726 nan 8.380 nan 0.000 0.555 522 E N 0.896 121.010 120.200 -0.143 0.000 2.063 522 E HA 0.255 4.605 4.350 -0.000 0.000 0.265 522 E C -2.426 174.110 176.600 -0.105 0.000 0.919 522 E CA -1.640 54.615 56.400 -0.242 0.000 0.756 522 E CB 0.946 30.242 29.700 -0.673 0.000 1.120 522 E HN 0.093 nan 8.360 nan 0.000 0.414 523 P HA 0.029 nan 4.420 nan 0.000 0.271 523 P C -0.696 176.506 177.300 -0.163 0.000 1.226 523 P CA -0.029 62.818 63.100 -0.422 0.000 0.765 523 P CB 0.793 31.770 31.700 -1.204 0.000 0.835 524 V N 4.297 124.190 119.914 -0.036 0.000 2.876 524 V HA 0.511 4.631 4.120 -0.000 0.000 0.312 524 V C -0.956 175.339 176.094 0.336 0.000 1.085 524 V CA -0.635 61.759 62.300 0.158 0.000 0.945 524 V CB 2.858 34.730 31.823 0.082 0.000 1.017 524 V HN 0.630 nan 8.190 nan 0.000 0.428 525 W N 3.459 124.853 121.300 0.156 0.000 2.785 525 W HA 0.404 5.064 4.660 -0.000 0.000 0.333 525 W C -1.528 175.051 176.519 0.100 0.000 1.062 525 W CA -0.869 56.580 57.345 0.174 0.000 1.233 525 W CB 2.059 31.636 29.460 0.196 0.000 1.413 525 W HN 0.744 nan 8.180 nan 0.000 0.489 526 W N 7.614 128.612 121.300 -0.504 0.000 2.356 526 W HA 0.447 5.107 4.660 -0.000 0.000 0.311 526 W C -1.298 175.054 176.519 -0.278 0.000 1.328 526 W CA -0.566 56.536 57.345 -0.405 0.000 1.251 526 W CB 0.011 29.220 29.460 -0.418 0.000 1.280 526 W HN 0.165 nan 8.180 nan 0.000 0.524 527 L N 9.453 130.545 121.223 -0.219 0.000 2.334 527 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 527 L C -1.681 175.001 176.870 -0.314 0.000 1.013 527 L CA -2.275 52.334 54.840 -0.386 0.000 0.816 527 L CB 2.153 43.843 42.059 -0.615 0.000 1.278 527 L HN 0.273 nan 8.230 nan 0.000 0.431 528 P HA 0.228 nan 4.420 nan 0.000 0.278 528 P C -0.793 176.697 177.300 0.317 0.000 1.238 528 P CA -0.221 62.872 63.100 -0.013 0.000 0.794 528 P CB 1.067 32.710 31.700 -0.094 0.000 0.955 529 I N 3.604 124.369 120.570 0.323 0.000 2.281 529 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 529 I C 0.655 176.849 176.117 0.128 0.000 1.085 529 I CA -0.507 60.975 61.300 0.303 0.000 1.257 529 I CB 0.074 38.276 38.000 0.338 0.000 1.430 529 I HN 0.130 nan 8.210 nan 0.000 0.489 530 I N 6.952 127.541 120.570 0.031 0.000 2.308 530 I HA 0.076 4.246 4.170 -0.000 0.000 0.293 530 I C 1.304 177.283 176.117 -0.230 0.000 1.078 530 I CA -0.126 61.039 61.300 -0.224 0.000 1.292 530 I CB 0.316 37.951 38.000 -0.609 0.000 1.423 530 I HN 0.558 nan 8.210 nan 0.000 0.493 531 N N 4.259 122.891 118.700 -0.113 0.000 2.289 531 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 531 N C 1.662 177.135 175.510 -0.062 0.000 1.016 531 N CA 0.801 53.824 53.050 -0.045 0.000 0.872 531 N CB 0.038 38.519 38.487 -0.010 0.000 0.973 531 N HN 0.586 nan 8.380 nan 0.000 0.433 532 E N 0.795 120.900 120.200 -0.158 0.000 2.187 532 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 532 E C 1.276 177.923 176.600 0.079 0.000 1.004 532 E CA 1.412 57.757 56.400 -0.092 0.000 0.813 532 E CB -0.337 29.262 29.700 -0.168 0.000 0.736 532 E HN 0.602 nan 8.360 nan 0.000 0.468 533 Y N -1.257 119.072 120.300 0.049 0.000 2.516 533 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 533 Y C 2.231 178.161 175.900 0.050 0.000 1.131 533 Y CA 0.072 58.201 58.100 0.049 0.000 1.281 533 Y CB 0.021 38.516 38.460 0.059 0.000 1.013 533 Y HN -0.018 nan 8.280 nan 0.000 0.554 534 R N 1.968 122.573 120.500 0.176 0.000 2.113 534 R HA -0.246 4.094 4.340 -0.000 0.000 0.244 534 R C 2.210 178.568 176.300 0.098 0.000 1.142 534 R CA 1.821 57.992 56.100 0.117 0.000 0.953 534 R CB -1.019 29.320 30.300 0.065 0.000 0.860 534 R HN 0.283 nan 8.270 nan 0.000 0.438 535 A N -0.682 122.190 122.820 0.087 0.000 1.986 535 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 535 A C 2.078 179.702 177.584 0.066 0.000 1.171 535 A CA 2.250 54.325 52.037 0.064 0.000 0.640 535 A CB -1.227 17.806 19.000 0.056 0.000 0.811 535 A HN 0.673 nan 8.150 nan 0.000 0.451 536 T N -2.463 112.142 114.554 0.085 0.000 3.163 536 T HA 0.177 4.527 4.350 -0.000 0.000 0.260 536 T C 1.212 175.954 174.700 0.070 0.000 1.156 536 T CA 0.914 63.052 62.100 0.064 0.000 1.072 536 T CB -0.357 68.542 68.868 0.051 0.000 0.937 536 T HN 0.337 nan 8.240 nan 0.000 0.528 537 L N 0.420 121.698 121.223 0.091 0.000 2.607 537 L HA 0.310 4.650 4.340 -0.000 0.000 0.228 537 L C 0.220 177.144 176.870 0.090 0.000 1.123 537 L CA -0.412 54.496 54.840 0.113 0.000 0.890 537 L CB -0.267 41.891 42.059 0.165 0.000 1.103 537 L HN 0.105 nan 8.230 nan 0.000 0.468 538 N N 1.310 120.044 118.700 0.057 0.000 2.400 538 N HA -0.003 4.737 4.740 -0.000 0.000 0.267 538 N C 0.112 175.638 175.510 0.028 0.000 1.208 538 N CA 0.256 53.326 53.050 0.033 0.000 0.951 538 N CB 0.850 39.346 38.487 0.015 0.000 1.227 538 N HN -0.022 nan 8.380 nan 0.000 0.488 539 S N 1.387 117.112 115.700 0.041 0.000 2.580 539 S HA 0.090 4.560 4.470 -0.000 0.000 0.274 539 S C 1.388 175.976 174.600 -0.020 0.000 1.329 539 S CA -0.438 57.788 58.200 0.043 0.000 1.036 539 S CB 0.973 64.226 63.200 0.088 0.000 0.919 539 S HN 0.494 nan 8.310 nan 0.000 0.515 540 K N 2.977 123.334 120.400 -0.073 0.000 2.155 540 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 540 K C 0.705 177.024 176.600 -0.467 0.000 1.052 540 K CA 1.752 57.858 56.287 -0.301 0.000 0.948 540 K CB -0.277 31.972 32.500 -0.418 0.000 0.728 540 K HN 0.787 nan 8.250 nan 0.000 0.448 541 Y N -1.123 119.191 120.300 0.023 0.000 2.609 541 Y HA 0.465 5.015 4.550 -0.000 0.000 0.281 541 Y C 0.905 176.822 175.900 0.029 0.000 1.132 541 Y CA 0.025 58.138 58.100 0.022 0.000 1.264 541 Y CB -0.053 38.419 38.460 0.020 0.000 1.325 541 Y HN 0.011 nan 8.280 nan 0.000 0.514 542 A N 0.134 123.063 122.820 0.181 0.000 2.239 542 A HA 0.237 4.557 4.320 -0.000 0.000 0.303 542 A C 0.684 178.320 177.584 0.086 0.000 1.114 542 A CA -0.073 52.043 52.037 0.132 0.000 0.871 542 A CB 0.115 19.201 19.000 0.143 0.000 1.201 542 A HN 0.227 nan 8.150 nan 0.000 0.506 543 D N -0.786 119.659 120.400 0.074 0.000 2.144 543 D HA 0.035 4.675 4.640 -0.000 0.000 0.200 543 D C 0.296 176.620 176.300 0.040 0.000 0.978 543 D CA 1.640 55.662 54.000 0.036 0.000 0.833 543 D CB 0.107 40.913 40.800 0.011 0.000 0.961 543 D HN 0.411 nan 8.370 nan 0.000 0.470 544 I N -0.233 120.393 120.570 0.094 0.000 2.841 544 I HA 0.127 4.297 4.170 -0.000 0.000 0.298 544 I C -1.404 174.841 176.117 0.212 0.000 1.304 544 I CA -0.754 60.626 61.300 0.133 0.000 1.019 544 I CB 2.032 40.097 38.000 0.109 0.000 1.282 544 I HN -0.333 nan 8.210 nan 0.000 0.432 545 N N 5.022 123.843 118.700 0.201 0.000 2.529 545 N HA 0.123 4.863 4.740 -0.000 0.000 0.278 545 N C 0.388 176.046 175.510 0.246 0.000 1.146 545 N CA -0.093 53.067 53.050 0.182 0.000 0.980 545 N CB 1.710 40.267 38.487 0.116 0.000 1.124 545 N HN 0.671 nan 8.380 nan 0.000 0.458 546 Q N 2.380 122.229 119.800 0.082 0.000 2.079 546 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 546 Q C 0.267 176.111 176.000 -0.260 0.000 0.974 546 Q CA 1.179 56.809 55.803 -0.288 0.000 0.840 546 Q CB 0.152 28.743 28.738 -0.245 0.000 0.898 546 Q HN 0.742 nan 8.270 nan 0.000 0.430 547 I N -2.462 118.056 120.570 -0.086 0.000 2.846 547 I HA 0.480 4.650 4.170 -0.000 0.000 0.307 547 I C -0.194 175.924 176.117 0.003 0.000 1.053 547 I CA -1.202 60.066 61.300 -0.053 0.000 1.050 547 I CB 1.995 39.959 38.000 -0.059 0.000 1.239 547 I HN -0.178 nan 8.210 nan 0.000 0.439 548 S N 1.646 117.349 115.700 0.005 0.000 2.579 548 S HA 0.191 4.661 4.470 -0.000 0.000 0.275 548 S C 1.135 175.729 174.600 -0.010 0.000 1.345 548 S CA 0.100 58.303 58.200 0.005 0.000 1.031 548 S CB 0.769 63.961 63.200 -0.014 0.000 0.892 548 S HN 0.862 nan 8.310 nan 0.000 0.529 549 S N 3.033 118.729 115.700 -0.007 0.000 2.387 549 S HA -0.038 4.432 4.470 -0.000 0.000 0.221 549 S C 1.950 176.535 174.600 -0.027 0.000 1.041 549 S CA 0.739 58.931 58.200 -0.013 0.000 0.959 549 S CB -0.875 62.323 63.200 -0.003 0.000 0.843 549 S HN 0.794 nan 8.310 nan 0.000 0.488 550 S N 1.960 117.642 115.700 -0.030 0.000 2.327 550 S HA 0.159 4.629 4.470 -0.000 0.000 0.213 550 S C 0.806 175.357 174.600 -0.081 0.000 1.032 550 S CA 0.205 58.377 58.200 -0.047 0.000 0.960 550 S CB -1.180 61.999 63.200 -0.036 0.000 0.900 550 S HN 0.300 nan 8.310 nan 0.000 0.469 551 V N 3.731 123.576 119.914 -0.115 0.000 2.493 551 V HA 0.081 4.201 4.120 -0.000 0.000 0.292 551 V C 1.092 177.090 176.094 -0.161 0.000 1.016 551 V CA 0.309 62.483 62.300 -0.210 0.000 1.097 551 V CB 0.340 31.944 31.823 -0.365 0.000 0.947 551 V HN 0.448 nan 8.190 nan 0.000 0.479 552 K N 3.501 123.806 120.400 -0.157 0.000 2.400 552 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 552 K C 1.229 177.775 176.600 -0.091 0.000 1.033 552 K CA 0.605 56.826 56.287 -0.111 0.000 1.021 552 K CB 0.253 32.689 32.500 -0.107 0.000 0.808 552 K HN 0.764 nan 8.250 nan 0.000 0.505 553 A N 1.999 124.744 122.820 -0.126 0.000 3.052 553 A HA 0.028 4.348 4.320 -0.000 0.000 0.266 553 A C 1.319 178.913 177.584 0.016 0.000 1.855 553 A CA -0.050 51.965 52.037 -0.036 0.000 1.473 553 A CB -0.650 18.328 19.000 -0.036 0.000 1.038 553 A HN 0.286 nan 8.150 nan 0.000 0.619 554 S N -0.098 115.616 115.700 0.023 0.000 2.453 554 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 554 S C 1.759 176.386 174.600 0.044 0.000 1.005 554 S CA 1.313 59.528 58.200 0.024 0.000 0.949 554 S CB -0.239 62.970 63.200 0.015 0.000 0.774 554 S HN 0.559 nan 8.310 nan 0.000 0.510 555 S N 2.182 117.935 115.700 0.088 0.000 2.368 555 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 555 S C 1.752 176.261 174.600 -0.151 0.000 1.029 555 S CA 1.192 59.423 58.200 0.053 0.000 0.988 555 S CB -0.460 62.905 63.200 0.275 0.000 0.838 555 S HN 0.512 nan 8.310 nan 0.000 0.462 556 I N 1.089 121.697 120.570 0.064 0.000 2.233 556 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 556 I C 2.204 178.383 176.117 0.103 0.000 1.093 556 I CA 0.749 62.121 61.300 0.121 0.000 1.380 556 I CB -0.468 37.759 38.000 0.378 0.000 1.067 556 I HN 0.127 nan 8.210 nan 0.000 0.413 557 V N 1.263 121.248 119.914 0.120 0.000 2.287 557 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 557 V C 2.768 178.926 176.094 0.107 0.000 1.053 557 V CA 2.152 64.524 62.300 0.121 0.000 1.027 557 V CB -1.063 30.800 31.823 0.067 0.000 0.646 557 V HN 0.511 nan 8.190 nan 0.000 0.447 558 A N -0.590 122.253 122.820 0.038 0.000 1.940 558 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 558 A C 2.480 180.087 177.584 0.039 0.000 1.176 558 A CA 2.387 54.445 52.037 0.034 0.000 0.631 558 A CB -0.698 18.290 19.000 -0.020 0.000 0.814 558 A HN 0.522 nan 8.150 nan 0.000 0.446 559 S N -0.276 115.375 115.700 -0.082 0.000 2.355 559 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 559 S C 1.827 176.548 174.600 0.202 0.000 1.031 559 S CA 1.353 59.550 58.200 -0.006 0.000 0.993 559 S CB -0.465 62.622 63.200 -0.188 0.000 0.859 559 S HN 0.505 nan 8.310 nan 0.000 0.453 560 L N 0.095 121.420 121.223 0.171 0.000 2.043 560 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 560 L C 2.220 179.174 176.870 0.139 0.000 1.075 560 L CA 1.566 56.507 54.840 0.170 0.000 0.752 560 L CB -0.472 41.692 42.059 0.176 0.000 0.891 560 L HN 0.297 nan 8.230 nan 0.000 0.432 561 F N 0.344 120.334 119.950 0.066 0.000 2.084 561 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 561 F C 2.230 178.127 175.800 0.161 0.000 1.111 561 F CA 1.517 59.581 58.000 0.106 0.000 1.224 561 F CB -0.192 38.866 39.000 0.097 0.000 0.991 561 F HN -0.145 nan 8.300 nan 0.000 0.471 562 L N 0.453 121.790 121.223 0.190 0.000 2.043 562 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 562 L C 2.518 179.165 176.870 -0.372 0.000 1.075 562 L CA 1.978 56.807 54.840 -0.018 0.000 0.752 562 L CB -0.853 41.227 42.059 0.034 0.000 0.891 562 L HN 0.169 nan 8.230 nan 0.000 0.432 563 K N 0.160 120.319 120.400 -0.401 0.000 2.152 563 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 563 K C 1.891 178.244 176.600 -0.412 0.000 1.048 563 K CA 1.178 57.143 56.287 -0.537 0.000 0.933 563 K CB 0.069 32.529 32.500 -0.067 0.000 0.721 563 K HN 0.207 nan 8.250 nan 0.000 0.447 564 E N -0.421 119.548 120.200 -0.385 0.000 2.401 564 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 564 E C 0.763 176.867 176.600 -0.826 0.000 1.023 564 E CA 0.912 56.959 56.400 -0.589 0.000 0.859 564 E CB 0.024 29.264 29.700 -0.767 0.000 0.780 564 E HN 0.409 nan 8.360 nan 0.000 0.523 565 F N -0.589 119.108 119.950 -0.423 0.000 2.661 565 F HA 0.120 4.647 4.527 -0.000 0.000 0.306 565 F C 0.439 176.052 175.800 -0.312 0.000 1.094 565 F CA -0.134 57.666 58.000 -0.333 0.000 1.254 565 F CB 0.963 39.777 39.000 -0.309 0.000 1.040 565 F HN -0.312 nan 8.300 nan 0.000 0.562 566 V N 1.377 121.123 119.914 -0.281 0.000 2.326 566 V HA 0.220 4.340 4.120 -0.000 0.000 0.281 566 V C 0.461 176.457 176.094 -0.163 0.000 1.015 566 V CA -0.548 61.611 62.300 -0.235 0.000 0.823 566 V CB 1.436 33.032 31.823 -0.378 0.000 1.009 566 V HN 0.040 nan 8.190 nan 0.000 0.436 567 Q N 2.587 122.324 119.800 -0.106 0.000 2.123 567 Q HA 0.069 4.409 4.340 -0.000 0.000 0.196 567 Q C 1.121 177.096 176.000 -0.042 0.000 0.958 567 Q CA 1.175 56.927 55.803 -0.085 0.000 0.841 567 Q CB 0.093 28.785 28.738 -0.076 0.000 0.915 567 Q HN 0.760 nan 8.270 nan 0.000 0.455 568 N N -0.773 117.917 118.700 -0.016 0.000 2.330 568 N HA 0.062 4.802 4.740 -0.000 0.000 0.249 568 N C -1.532 173.997 175.510 0.031 0.000 1.413 568 N CA 0.096 53.150 53.050 0.006 0.000 0.817 568 N CB 0.856 39.338 38.487 -0.008 0.000 1.362 568 N HN -0.129 nan 8.380 nan 0.000 0.499 569 T N -0.108 114.483 114.554 0.061 0.000 2.876 569 T HA 0.677 5.027 4.350 -0.000 0.000 0.289 569 T C -0.276 174.538 174.700 0.189 0.000 1.014 569 T CA -0.557 61.603 62.100 0.099 0.000 0.986 569 T CB 1.844 70.767 68.868 0.093 0.000 1.021 569 T HN 0.233 nan 8.240 nan 0.000 0.458 570 A N 2.434 125.383 122.820 0.214 0.000 2.548 570 A HA 0.416 4.736 4.320 -0.000 0.000 0.247 570 A C -0.709 177.108 177.584 0.388 0.000 1.067 570 A CA -0.021 52.196 52.037 0.299 0.000 0.757 570 A CB -0.408 18.824 19.000 0.386 0.000 0.996 570 A HN 0.859 nan 8.150 nan 0.000 0.504 571 W N 2.508 123.884 121.300 0.126 0.000 3.129 571 W HA 0.607 5.267 4.660 -0.000 0.000 0.333 571 W C -0.679 175.891 176.519 0.085 0.000 1.141 571 W CA -0.039 57.372 57.345 0.109 0.000 1.224 571 W CB 1.286 30.808 29.460 0.104 0.000 1.393 571 W HN 0.928 nan 8.180 nan 0.000 0.499 572 A N 3.814 126.216 122.820 -0.697 0.000 2.454 572 A HA 0.674 4.994 4.320 -0.000 0.000 0.302 572 A C -2.157 174.933 177.584 -0.822 0.000 1.079 572 A CA -0.689 50.853 52.037 -0.825 0.000 0.731 572 A CB 1.515 20.225 19.000 -0.483 0.000 1.299 572 A HN 0.917 nan 8.150 nan 0.000 0.413 573 H N 0.904 119.562 119.070 -0.687 0.000 2.744 573 H HA 0.663 5.219 4.556 -0.000 0.000 0.339 573 H C -1.657 173.676 175.328 0.010 0.000 1.004 573 H CA -0.597 55.302 56.048 -0.249 0.000 1.257 573 H CB 0.691 30.369 29.762 -0.140 0.000 1.552 573 H HN 0.467 nan 8.280 nan 0.000 0.522 574 I N 4.588 124.974 120.570 -0.307 0.000 2.328 574 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 574 I C -0.264 175.675 176.117 -0.297 0.000 1.012 574 I CA -0.604 60.553 61.300 -0.238 0.000 1.195 574 I CB 1.141 39.087 38.000 -0.090 0.000 1.350 574 I HN 0.600 nan 8.210 nan 0.000 0.464 575 D N 7.750 128.005 120.400 -0.243 0.000 2.380 575 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 575 D C 0.558 176.840 176.300 -0.030 0.000 1.154 575 D CA -0.258 53.688 54.000 -0.091 0.000 0.859 575 D CB 1.045 41.913 40.800 0.114 0.000 1.045 575 D HN 0.564 nan 8.370 nan 0.000 0.495 576 I N 0.824 121.362 120.570 -0.052 0.000 3.889 576 I HA 0.354 4.524 4.170 -0.000 0.000 0.332 576 I C 1.480 177.577 176.117 -0.032 0.000 1.493 576 I CA -0.577 60.651 61.300 -0.119 0.000 1.158 576 I CB 0.636 38.570 38.000 -0.109 0.000 1.117 576 I HN 0.176 nan 8.210 nan 0.000 0.411 577 A N 1.804 124.650 122.820 0.045 0.000 1.933 577 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 577 A C 2.278 180.024 177.584 0.270 0.000 1.175 577 A CA 1.820 53.953 52.037 0.159 0.000 0.628 577 A CB -1.136 17.962 19.000 0.164 0.000 0.814 577 A HN 0.560 nan 8.150 nan 0.000 0.444 578 G N -1.832 107.068 108.800 0.168 0.000 2.551 578 G HA2 0.126 4.086 3.960 -0.000 0.000 0.216 578 G HA3 0.126 4.086 3.960 -0.000 0.000 0.216 578 G C 1.262 176.281 174.900 0.198 0.000 1.137 578 G CA 1.088 46.301 45.100 0.188 0.000 0.798 578 G HN 0.356 nan 8.290 nan 0.000 0.536 579 V N -0.216 119.721 119.914 0.038 0.000 3.621 579 V HA 0.085 4.205 4.120 -0.000 0.000 0.263 579 V C 2.714 178.769 176.094 -0.065 0.000 1.272 579 V CA 1.375 63.600 62.300 -0.125 0.000 1.080 579 V CB 0.747 32.231 31.823 -0.566 0.000 0.816 579 V HN 0.414 nan 8.190 nan 0.000 0.451 580 S N -0.404 115.339 115.700 0.072 0.000 2.368 580 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 580 S C 0.666 175.419 174.600 0.255 0.000 1.029 580 S CA 0.701 59.014 58.200 0.188 0.000 0.988 580 S CB -0.158 63.188 63.200 0.244 0.000 0.838 580 S HN 0.654 nan 8.310 nan 0.000 0.462 581 W N 2.882 124.169 121.300 -0.022 0.000 2.390 581 W HA 0.421 5.081 4.660 -0.000 0.000 0.312 581 W C -0.552 175.702 176.519 -0.443 0.000 1.123 581 W CA -0.912 56.230 57.345 -0.337 0.000 1.202 581 W CB 0.756 29.716 29.460 -0.833 0.000 1.251 581 W HN 0.164 nan 8.180 nan 0.000 0.511 582 N N 5.558 123.853 118.700 -0.675 0.000 2.482 582 N HA 0.041 4.781 4.740 -0.000 0.000 0.242 582 N C 0.588 175.844 175.510 -0.424 0.000 1.100 582 N CA -0.030 52.788 53.050 -0.386 0.000 0.946 582 N CB -0.195 38.127 38.487 -0.276 0.000 1.227 582 N HN 0.283 nan 8.380 nan 0.000 0.508 583 F N 1.984 121.975 119.950 0.069 0.000 2.134 583 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 583 F C 2.199 178.054 175.800 0.092 0.000 1.097 583 F CA 0.806 58.934 58.000 0.212 0.000 1.264 583 F CB -0.022 39.087 39.000 0.183 0.000 1.001 583 F HN 0.338 nan 8.300 nan 0.000 0.479 584 K N 0.996 121.532 120.400 0.226 0.000 2.026 584 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 584 K C 2.004 178.642 176.600 0.064 0.000 1.048 584 K CA 1.461 57.824 56.287 0.127 0.000 0.929 584 K CB -0.882 31.676 32.500 0.097 0.000 0.713 584 K HN 0.153 nan 8.250 nan 0.000 0.439 585 A N 0.174 122.994 122.820 -0.001 0.000 2.238 585 A HA 0.070 4.390 4.320 -0.000 0.000 0.208 585 A C -0.005 177.529 177.584 -0.084 0.000 1.177 585 A CA 0.593 52.603 52.037 -0.045 0.000 0.804 585 A CB -0.377 18.580 19.000 -0.071 0.000 0.823 585 A HN 0.436 nan 8.150 nan 0.000 0.482 586 R N -1.103 119.352 120.500 -0.074 0.000 3.422 586 R HA -0.196 4.144 4.340 -0.000 0.000 0.267 586 R C -0.456 175.694 176.300 -0.251 0.000 1.074 586 R CA 1.419 57.529 56.100 0.016 0.000 0.718 586 R CB -2.175 28.201 30.300 0.127 0.000 1.157 586 R HN 0.858 nan 8.270 nan 0.000 0.440 587 K N -2.166 117.704 120.400 -0.883 0.000 2.556 587 K HA 0.599 4.919 4.320 -0.000 0.000 0.274 587 K C -3.250 172.477 176.600 -1.454 0.000 0.966 587 K CA -2.355 53.302 56.287 -1.050 0.000 0.865 587 K CB 2.534 34.786 32.500 -0.413 0.000 1.444 587 K HN -0.305 nan 8.250 nan 0.000 0.433 588 P HA 0.137 nan 4.420 nan 0.000 0.272 588 P C -0.431 176.790 177.300 -0.132 0.000 1.230 588 P CA -0.511 62.352 63.100 -0.395 0.000 0.788 588 P CB 0.633 32.307 31.700 -0.042 0.000 0.949 589 K N 0.806 121.190 120.400 -0.027 0.000 2.356 589 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 589 K C 1.078 177.603 176.600 -0.125 0.000 1.037 589 K CA 0.654 56.953 56.287 0.021 0.000 1.014 589 K CB -0.340 32.225 32.500 0.108 0.000 0.815 589 K HN 0.830 nan 8.250 nan 0.000 0.507 590 G N 2.476 111.248 108.800 -0.047 0.000 2.221 590 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 590 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 590 G C -0.110 174.744 174.900 -0.077 0.000 1.041 590 G CA -0.113 44.920 45.100 -0.113 0.000 0.807 590 G HN 0.345 nan 8.290 nan 0.000 0.502 591 F N 0.504 120.395 119.950 -0.099 0.000 2.572 591 F HA 0.406 4.933 4.527 -0.000 0.000 0.370 591 F C 1.562 177.323 175.800 -0.066 0.000 1.103 591 F CA 1.791 59.749 58.000 -0.071 0.000 1.286 591 F CB 0.728 39.716 39.000 -0.019 0.000 1.105 591 F HN 0.901 nan 8.300 nan 0.000 0.583 592 G N 3.167 111.689 108.800 -0.464 0.000 2.259 592 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 592 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 592 G C 0.758 175.544 174.900 -0.190 0.000 1.001 592 G CA 0.037 45.010 45.100 -0.212 0.000 0.627 592 G HN 0.657 nan 8.290 nan 0.000 0.501 593 V N 1.322 121.115 119.914 -0.201 0.000 2.261 593 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 593 V C 2.898 178.821 176.094 -0.284 0.000 1.047 593 V CA 2.922 65.115 62.300 -0.180 0.000 1.015 593 V CB -0.563 31.154 31.823 -0.176 0.000 0.642 593 V HN 0.499 nan 8.190 nan 0.000 0.446 594 R N -0.638 119.635 120.500 -0.378 0.000 2.066 594 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 594 R C 2.253 178.380 176.300 -0.289 0.000 1.131 594 R CA 1.508 57.304 56.100 -0.506 0.000 0.955 594 R CB -0.680 29.423 30.300 -0.329 0.000 0.851 594 R HN 0.382 nan 8.270 nan 0.000 0.432 595 L N 1.413 122.491 121.223 -0.241 0.000 1.978 595 L HA -0.231 4.109 4.340 -0.000 0.000 0.218 595 L C 2.006 178.850 176.870 -0.043 0.000 1.075 595 L CA 1.842 56.594 54.840 -0.146 0.000 0.767 595 L CB -0.478 41.460 42.059 -0.202 0.000 0.890 595 L HN 0.160 nan 8.230 nan 0.000 0.434 596 L N -1.454 119.743 121.223 -0.043 0.000 2.083 596 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 596 L C 2.324 179.268 176.870 0.123 0.000 1.083 596 L CA 1.651 56.536 54.840 0.075 0.000 0.752 596 L CB -1.109 40.993 42.059 0.071 0.000 0.899 596 L HN 0.344 nan 8.230 nan 0.000 0.433 597 T N -1.175 113.370 114.554 -0.015 0.000 2.777 597 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 597 T C 1.810 176.547 174.700 0.062 0.000 1.040 597 T CA 0.921 63.008 62.100 -0.021 0.000 1.141 597 T CB -0.090 68.641 68.868 -0.227 0.000 0.868 597 T HN 0.253 nan 8.240 nan 0.000 0.444 598 E N 0.782 121.024 120.200 0.069 0.000 2.058 598 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 598 E C 1.894 178.556 176.600 0.103 0.000 0.997 598 E CA 0.894 57.373 56.400 0.131 0.000 0.801 598 E CB -0.503 29.273 29.700 0.127 0.000 0.746 598 E HN 0.509 nan 8.360 nan 0.000 0.450 599 F N 1.697 121.631 119.950 -0.026 0.000 2.065 599 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 599 F C 2.280 178.068 175.800 -0.020 0.000 1.112 599 F CA 1.312 59.284 58.000 -0.047 0.000 1.212 599 F CB -0.577 38.379 39.000 -0.074 0.000 0.975 599 F HN -0.199 nan 8.300 nan 0.000 0.476 600 V N 0.254 120.060 119.914 -0.180 0.000 2.287 600 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 600 V C 2.445 178.439 176.094 -0.166 0.000 1.053 600 V CA 1.860 64.022 62.300 -0.230 0.000 1.027 600 V CB -0.822 30.986 31.823 -0.024 0.000 0.646 600 V HN 0.326 nan 8.190 nan 0.000 0.447 601 L N 0.552 121.737 121.223 -0.063 0.000 2.093 601 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 601 L C 2.038 178.882 176.870 -0.043 0.000 1.085 601 L CA 1.689 56.515 54.840 -0.024 0.000 0.755 601 L CB -0.994 41.094 42.059 0.049 0.000 0.904 601 L HN 0.403 nan 8.230 nan 0.000 0.435 602 N N -1.197 117.465 118.700 -0.062 0.000 2.412 602 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 602 N C 1.168 176.622 175.510 -0.093 0.000 1.101 602 N CA 0.577 53.594 53.050 -0.054 0.000 0.881 602 N CB 0.089 38.561 38.487 -0.025 0.000 0.969 602 N HN 0.365 nan 8.380 nan 0.000 0.459 603 D N 0.701 120.996 120.400 -0.175 0.000 2.249 603 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 603 D C 0.263 176.514 176.300 -0.082 0.000 0.962 603 D CA 0.045 53.939 54.000 -0.176 0.000 0.860 603 D CB 0.124 40.704 40.800 -0.366 0.000 0.955 603 D HN 0.143 nan 8.370 nan 0.000 0.505 604 A N 1.593 124.371 122.820 -0.071 0.000 2.507 604 A HA 0.162 4.482 4.320 -0.000 0.000 0.281 604 A C 0.377 177.949 177.584 -0.021 0.000 1.154 604 A CA 0.199 52.220 52.037 -0.028 0.000 0.828 604 A CB -0.510 18.483 19.000 -0.012 0.000 1.069 604 A HN 0.314 nan 8.150 nan 0.000 0.522 605 L N 0.000 121.215 121.223 -0.013 0.000 2.949 605 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 605 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 605 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 605 L HN 0.000 nan 8.230 nan 0.000 0.502