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 2hni_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK AIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 1.537 122.759 121.223 -0.002 0.000 2.270 2 L HA 0.441 4.780 4.340 -0.001 0.000 0.210 2 L C 1.476 178.364 176.870 0.031 0.000 1.104 2 L CA 1.069 55.918 54.840 0.014 0.000 0.804 2 L CB -0.415 41.665 42.059 0.036 0.000 0.937 2 L HN 0.849 nan 8.230 nan 0.000 0.450 3 G N 1.340 110.156 108.800 0.026 0.000 2.273 3 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.280 3 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.280 3 G C 0.180 175.101 174.900 0.035 0.000 1.047 3 G CA -0.139 44.977 45.100 0.026 0.000 0.869 3 G HN 0.225 nan 8.290 nan 0.000 0.502 4 L N -0.554 120.697 121.223 0.048 0.000 2.453 4 L HA 0.261 4.600 4.340 -0.001 0.000 0.272 4 L C 1.231 178.121 176.870 0.033 0.000 1.182 4 L CA -0.127 54.742 54.840 0.050 0.000 0.858 4 L CB 0.618 42.719 42.059 0.070 0.000 1.120 4 L HN -0.046 nan 8.230 nan 0.000 0.474 5 K N 1.107 121.522 120.400 0.024 0.000 2.399 5 K HA 0.135 4.454 4.320 -0.001 0.000 0.204 5 K C 0.527 177.138 176.600 0.018 0.000 1.023 5 K CA -0.052 56.247 56.287 0.019 0.000 1.127 5 K CB 0.130 32.639 32.500 0.015 0.000 0.856 5 K HN 0.729 nan 8.250 nan 0.000 0.514 6 T N -1.648 112.917 114.554 0.018 0.000 2.855 6 T HA 0.125 4.474 4.350 -0.001 0.000 0.314 6 T C 1.376 176.093 174.700 0.029 0.000 1.077 6 T CA -0.155 61.956 62.100 0.019 0.000 1.095 6 T CB 1.178 70.052 68.868 0.009 0.000 0.987 6 T HN -0.076 nan 8.240 nan 0.000 0.546 7 S N 0.644 116.366 115.700 0.037 0.000 2.371 7 S HA 0.164 4.633 4.470 -0.001 0.000 0.221 7 S C 1.676 176.310 174.600 0.057 0.000 1.036 7 S CA 0.314 58.540 58.200 0.043 0.000 0.965 7 S CB -0.277 62.948 63.200 0.041 0.000 0.845 7 S HN 0.705 nan 8.310 nan 0.000 0.475 8 I N 0.109 120.728 120.570 0.081 0.000 3.534 8 I HA 0.259 4.429 4.170 -0.001 0.000 0.251 8 I C -0.133 176.024 176.117 0.067 0.000 1.136 8 I CA 0.089 61.451 61.300 0.102 0.000 1.475 8 I CB 0.167 38.288 38.000 0.203 0.000 1.526 8 I HN 0.048 nan 8.210 nan 0.000 0.454 9 I N 2.561 123.164 120.570 0.056 0.000 2.505 9 I HA 0.137 4.306 4.170 -0.001 0.000 0.287 9 I C 1.004 177.117 176.117 -0.007 0.000 1.104 9 I CA 0.719 62.011 61.300 -0.012 0.000 1.387 9 I CB 0.266 38.230 38.000 -0.059 0.000 1.404 9 I HN 0.579 nan 8.210 nan 0.000 0.528 10 G N 5.215 114.022 108.800 0.012 0.000 2.184 10 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.206 10 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.206 10 G C 1.079 176.014 174.900 0.058 0.000 0.995 10 G CA -0.314 44.813 45.100 0.046 0.000 0.651 10 G HN 0.625 nan 8.290 nan 0.000 0.511 11 R N -0.240 120.286 120.500 0.044 0.000 2.152 11 R HA 0.049 4.389 4.340 -0.001 0.000 0.232 11 R C 1.037 177.365 176.300 0.046 0.000 1.117 11 R CA 1.107 57.232 56.100 0.043 0.000 0.981 11 R CB -0.005 30.318 30.300 0.037 0.000 0.870 11 R HN 0.391 nan 8.270 nan 0.000 0.451 12 R N -0.403 120.129 120.500 0.053 0.000 2.626 12 R HA 0.429 4.768 4.340 -0.001 0.000 0.274 12 R C -1.584 174.767 176.300 0.085 0.000 1.031 12 R CA -0.653 55.481 56.100 0.057 0.000 0.898 12 R CB 2.890 33.215 30.300 0.042 0.000 1.222 12 R HN -0.175 nan 8.270 nan 0.000 0.455 13 V N 4.086 124.054 119.914 0.089 0.000 2.623 13 V HA 0.490 4.609 4.120 -0.001 0.000 0.304 13 V C -0.465 175.678 176.094 0.082 0.000 1.054 13 V CA -0.670 61.701 62.300 0.119 0.000 0.882 13 V CB 2.224 34.131 31.823 0.140 0.000 1.002 13 V HN 0.609 nan 8.190 nan 0.000 0.424 14 I N 5.197 125.831 120.570 0.107 0.000 2.355 14 I HA 0.405 4.574 4.170 -0.001 0.000 0.288 14 I C -1.022 175.132 176.117 0.062 0.000 0.999 14 I CA -0.664 60.657 61.300 0.037 0.000 1.163 14 I CB 1.244 39.292 38.000 0.082 0.000 1.316 14 I HN 0.695 nan 8.210 nan 0.000 0.454 15 Y N 7.805 128.001 120.300 -0.173 0.000 2.360 15 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 15 Y C -1.620 174.130 175.900 -0.249 0.000 1.039 15 Y CA -0.789 57.243 58.100 -0.113 0.000 1.109 15 Y CB 1.059 39.433 38.460 -0.142 0.000 1.201 15 Y HN 0.301 nan 8.280 nan 0.000 0.458 16 F N 4.032 123.392 119.950 -0.983 0.000 2.520 16 F HA 0.371 4.897 4.527 -0.001 0.000 0.322 16 F C 0.972 176.146 175.800 -1.043 0.000 1.103 16 F CA -0.730 56.748 58.000 -0.869 0.000 0.926 16 F CB 2.355 41.067 39.000 -0.481 0.000 1.154 16 F HN 0.593 nan 8.300 nan 0.000 0.453 17 Q N 0.700 120.182 119.800 -0.531 0.000 2.119 17 Q HA -0.008 4.332 4.340 -0.001 0.000 0.201 17 Q C -0.385 175.565 176.000 -0.084 0.000 0.972 17 Q CA 1.242 56.909 55.803 -0.226 0.000 0.847 17 Q CB 0.308 29.012 28.738 -0.058 0.000 0.903 17 Q HN 0.640 nan 8.270 nan 0.000 0.433 18 E N -0.445 119.719 120.200 -0.059 0.000 2.366 18 E HA 0.613 4.962 4.350 -0.001 0.000 0.278 18 E C -1.455 175.089 176.600 -0.093 0.000 0.923 18 E CA -0.406 55.963 56.400 -0.051 0.000 0.761 18 E CB 2.717 32.396 29.700 -0.036 0.000 1.231 18 E HN -0.017 nan 8.360 nan 0.000 0.443 19 I N 0.270 120.734 120.570 -0.176 0.000 2.984 19 I HA 0.161 4.330 4.170 -0.001 0.000 0.303 19 I C 0.973 176.959 176.117 -0.218 0.000 1.381 19 I CA -0.321 60.793 61.300 -0.311 0.000 0.988 19 I CB 2.312 39.909 38.000 -0.672 0.000 1.307 19 I HN 0.774 nan 8.210 nan 0.000 0.460 20 T N 0.758 115.196 114.554 -0.193 0.000 2.698 20 T HA 0.028 4.377 4.350 -0.001 0.000 0.260 20 T C 0.661 175.272 174.700 -0.147 0.000 1.044 20 T CA 1.010 63.033 62.100 -0.128 0.000 1.149 20 T CB -0.212 68.607 68.868 -0.081 0.000 0.864 20 T HN 0.571 nan 8.240 nan 0.000 0.419 21 S N 0.273 115.874 115.700 -0.165 0.000 2.566 21 S HA 0.432 4.901 4.470 -0.001 0.000 0.273 21 S C 0.857 175.359 174.600 -0.163 0.000 1.157 21 S CA 0.023 58.125 58.200 -0.163 0.000 0.938 21 S CB 1.541 64.658 63.200 -0.137 0.000 1.087 21 S HN 0.525 nan 8.310 nan 0.000 0.474 22 T N 2.867 117.328 114.554 -0.155 0.000 2.821 22 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 22 T C 1.449 176.125 174.700 -0.040 0.000 1.046 22 T CA 1.622 63.658 62.100 -0.106 0.000 1.139 22 T CB -0.695 68.147 68.868 -0.044 0.000 0.871 22 T HN 0.552 nan 8.240 nan 0.000 0.454 23 N N 1.205 119.850 118.700 -0.091 0.000 2.120 23 N HA -0.053 4.686 4.740 -0.001 0.000 0.188 23 N C 2.071 177.544 175.510 -0.061 0.000 1.024 23 N CA 1.120 54.115 53.050 -0.092 0.000 0.852 23 N CB -0.237 38.153 38.487 -0.161 0.000 1.003 23 N HN 0.397 nan 8.380 nan 0.000 0.424 24 E N -0.116 120.049 120.200 -0.059 0.000 2.051 24 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 24 E C 1.787 178.382 176.600 -0.008 0.000 0.991 24 E CA 0.585 56.966 56.400 -0.031 0.000 0.799 24 E CB -0.543 29.143 29.700 -0.024 0.000 0.748 24 E HN 0.378 nan 8.360 nan 0.000 0.449 25 F N 1.594 121.470 119.950 -0.124 0.000 2.095 25 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 25 F C 2.241 178.010 175.800 -0.052 0.000 1.104 25 F CA 1.644 59.584 58.000 -0.099 0.000 1.232 25 F CB -0.349 38.541 39.000 -0.183 0.000 0.987 25 F HN -0.006 nan 8.300 nan 0.000 0.475 26 A N -0.084 122.745 122.820 0.014 0.000 1.972 26 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 26 A C 2.197 179.700 177.584 -0.136 0.000 1.169 26 A CA 1.890 53.890 52.037 -0.063 0.000 0.635 26 A CB -0.625 18.375 19.000 0.001 0.000 0.810 26 A HN 0.494 nan 8.150 nan 0.000 0.446 27 K N -0.792 119.540 120.400 -0.113 0.000 2.116 27 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 27 K C 1.836 178.369 176.600 -0.112 0.000 1.052 27 K CA 1.567 57.797 56.287 -0.095 0.000 0.952 27 K CB -0.130 32.331 32.500 -0.066 0.000 0.729 27 K HN 0.658 nan 8.250 nan 0.000 0.446 28 T N -1.966 112.492 114.554 -0.159 0.000 3.107 28 T HA 0.155 4.504 4.350 -0.001 0.000 0.249 28 T C 0.419 174.991 174.700 -0.214 0.000 1.096 28 T CA -0.491 61.519 62.100 -0.151 0.000 1.012 28 T CB 0.243 69.039 68.868 -0.120 0.000 0.977 28 T HN -0.182 nan 8.240 nan 0.000 0.527 29 S N 1.003 116.506 115.700 -0.329 0.000 2.503 29 S HA 0.500 4.969 4.470 -0.001 0.000 0.301 29 S C -1.312 173.189 174.600 -0.166 0.000 1.087 29 S CA -0.875 57.122 58.200 -0.338 0.000 1.042 29 S CB 1.075 63.813 63.200 -0.771 0.000 1.043 29 S HN 0.403 nan 8.310 nan 0.000 0.489 30 Y N 3.719 123.942 120.300 -0.129 0.000 2.436 30 Y HA 0.562 5.112 4.550 -0.001 0.000 0.336 30 Y C -1.067 174.804 175.900 -0.050 0.000 1.049 30 Y CA -0.438 57.618 58.100 -0.073 0.000 1.294 30 Y CB -0.043 38.391 38.460 -0.044 0.000 1.179 30 Y HN 0.513 nan 8.280 nan 0.000 0.520 31 L N 6.099 126.804 121.223 -0.864 0.000 2.431 31 L HA 0.359 4.699 4.340 -0.001 0.000 0.266 31 L C -0.352 176.149 176.870 -0.616 0.000 0.978 31 L CA -1.171 53.313 54.840 -0.593 0.000 0.822 31 L CB 2.132 44.041 42.059 -0.250 0.000 1.310 31 L HN 0.598 nan 8.230 nan 0.000 0.409 32 E N 2.723 122.688 120.200 -0.391 0.000 2.415 32 E HA -0.021 4.328 4.350 -0.001 0.000 0.262 32 E C -0.208 176.321 176.600 -0.118 0.000 1.038 32 E CA -0.332 55.949 56.400 -0.198 0.000 0.921 32 E CB 0.922 30.580 29.700 -0.070 0.000 0.950 32 E HN 0.604 nan 8.360 nan 0.000 0.438 33 E N 2.174 122.341 120.200 -0.054 0.000 2.452 33 E HA 0.020 4.369 4.350 -0.001 0.000 0.261 33 E C 0.550 177.141 176.600 -0.015 0.000 0.987 33 E CA 0.994 57.381 56.400 -0.023 0.000 0.926 33 E CB 0.092 29.817 29.700 0.042 0.000 0.934 33 E HN 0.808 nan 8.360 nan 0.000 0.452 34 G N 3.209 111.981 108.800 -0.047 0.000 2.195 34 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.246 34 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.246 34 G C 0.330 175.215 174.900 -0.024 0.000 0.984 34 G CA 0.239 45.315 45.100 -0.040 0.000 0.633 34 G HN 0.637 nan 8.290 nan 0.000 0.525 35 T N 1.230 115.770 114.554 -0.024 0.000 2.888 35 T HA 0.442 4.791 4.350 -0.001 0.000 0.301 35 T C 0.428 175.148 174.700 0.034 0.000 1.001 35 T CA 0.306 62.413 62.100 0.012 0.000 1.147 35 T CB 2.071 70.939 68.868 -0.001 0.000 0.931 35 T HN 0.498 nan 8.240 nan 0.000 0.541 36 V N 5.341 125.307 119.914 0.088 0.000 2.435 36 V HA 0.398 4.517 4.120 -0.001 0.000 0.290 36 V C -0.070 176.131 176.094 0.178 0.000 1.030 36 V CA -0.925 61.452 62.300 0.128 0.000 0.881 36 V CB 1.484 33.429 31.823 0.204 0.000 0.983 36 V HN 0.694 nan 8.190 nan 0.000 0.445 37 I N 5.474 126.150 120.570 0.176 0.000 2.339 37 I HA 0.541 4.710 4.170 -0.001 0.000 0.290 37 I C -0.177 176.053 176.117 0.187 0.000 0.994 37 I CA -0.345 61.083 61.300 0.214 0.000 1.191 37 I CB 1.446 39.580 38.000 0.223 0.000 1.343 37 I HN 0.378 nan 8.210 nan 0.000 0.458 38 V N 5.868 125.910 119.914 0.212 0.000 2.925 38 V HA 0.941 5.060 4.120 -0.001 0.000 0.311 38 V C -0.948 175.262 176.094 0.192 0.000 1.104 38 V CA -0.294 62.120 62.300 0.190 0.000 0.954 38 V CB 2.121 34.032 31.823 0.146 0.000 1.022 38 V HN 0.928 nan 8.190 nan 0.000 0.427 39 A N 3.550 126.478 122.820 0.180 0.000 2.515 39 A HA 0.638 4.957 4.320 -0.001 0.000 0.298 39 A C 0.133 177.872 177.584 0.257 0.000 1.059 39 A CA -0.371 51.743 52.037 0.128 0.000 0.698 39 A CB 1.612 20.618 19.000 0.009 0.000 1.289 39 A HN 0.778 nan 8.150 nan 0.000 0.404 40 D N 0.635 121.158 120.400 0.204 0.000 2.178 40 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 40 D C 0.447 176.958 176.300 0.352 0.000 0.980 40 D CA 1.942 56.102 54.000 0.267 0.000 0.842 40 D CB 0.162 41.085 40.800 0.205 0.000 0.948 40 D HN 0.681 nan 8.370 nan 0.000 0.472 41 K N -0.499 120.026 120.400 0.207 0.000 2.562 41 K HA 0.401 4.720 4.320 -0.001 0.000 0.267 41 K C -1.178 175.358 176.600 -0.106 0.000 0.938 41 K CA -0.817 55.502 56.287 0.053 0.000 0.840 41 K CB 1.861 34.376 32.500 0.026 0.000 1.390 41 K HN -0.254 nan 8.250 nan 0.000 0.428 42 Q N 1.081 120.708 119.800 -0.288 0.000 2.282 42 Q HA 0.232 4.571 4.340 -0.001 0.000 0.260 42 Q C 0.253 176.135 176.000 -0.198 0.000 0.964 42 Q CA -0.579 55.075 55.803 -0.248 0.000 0.880 42 Q CB 2.184 30.736 28.738 -0.309 0.000 1.286 42 Q HN 0.891 nan 8.270 nan 0.000 0.445 43 T N -1.354 113.115 114.554 -0.142 0.000 3.037 43 T HA 0.233 4.582 4.350 -0.001 0.000 0.251 43 T C 0.930 175.581 174.700 -0.083 0.000 1.079 43 T CA 0.273 62.312 62.100 -0.103 0.000 1.067 43 T CB 0.283 69.104 68.868 -0.077 0.000 0.948 43 T HN 0.524 nan 8.240 nan 0.000 0.496 44 M N 1.641 121.190 119.600 -0.085 0.000 3.637 44 M HA 0.371 4.851 4.480 -0.001 0.000 0.452 44 M C 0.397 176.675 176.300 -0.037 0.000 1.718 44 M CA -0.651 54.623 55.300 -0.042 0.000 0.690 44 M CB 1.456 34.042 32.600 -0.022 0.000 1.448 44 M HN 0.310 nan 8.290 nan 0.000 0.524 45 G N 0.341 109.094 108.800 -0.078 0.000 2.539 45 G HA2 0.510 4.469 3.960 -0.001 0.000 0.258 45 G HA3 0.510 4.469 3.960 -0.001 0.000 0.258 45 G C -0.879 174.045 174.900 0.040 0.000 1.202 45 G CA 0.157 45.194 45.100 -0.104 0.000 0.851 45 G HN 0.678 nan 8.290 nan 0.000 0.556 46 H N -2.110 116.962 119.070 0.003 0.000 3.037 46 H HA 0.677 5.232 4.556 -0.001 0.000 0.336 46 H C 0.022 175.354 175.328 0.007 0.000 1.323 46 H CA -0.433 55.651 56.048 0.059 0.000 1.159 46 H CB 0.866 30.643 29.762 0.025 0.000 1.882 46 H HN 0.821 nan 8.280 nan 0.000 0.535 47 G N 0.218 109.214 108.800 0.327 0.000 2.753 47 G HA2 0.464 4.423 3.960 -0.001 0.000 0.285 47 G HA3 0.464 4.423 3.960 -0.001 0.000 0.285 47 G C -0.570 174.483 174.900 0.254 0.000 1.344 47 G CA -1.244 43.953 45.100 0.162 0.000 1.050 47 G HN 0.949 nan 8.290 nan 0.000 0.532 48 R N -1.162 119.407 120.500 0.115 0.000 2.784 48 R HA 0.260 4.599 4.340 -0.001 0.000 0.266 48 R C -0.016 176.351 176.300 0.112 0.000 1.044 48 R CA -0.027 56.134 56.100 0.102 0.000 1.151 48 R CB 0.123 30.459 30.300 0.061 0.000 1.037 48 R HN 0.593 nan 8.270 nan 0.000 0.478 49 L N -1.075 120.213 121.223 0.109 0.000 4.560 49 L HA -0.289 4.050 4.340 -0.001 0.000 0.415 49 L C -0.132 176.744 176.870 0.010 0.000 1.123 49 L CA 0.869 55.761 54.840 0.088 0.000 0.991 49 L CB -2.007 40.101 42.059 0.082 0.000 2.127 49 L HN 1.046 nan 8.230 nan 0.000 0.765 50 N N -0.018 118.641 118.700 -0.068 0.000 2.693 50 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 50 N C 0.553 175.997 175.510 -0.110 0.000 1.119 50 N CA 1.564 54.457 53.050 -0.261 0.000 0.717 50 N CB -0.427 37.918 38.487 -0.236 0.000 1.071 50 N HN 0.585 nan 8.380 nan 0.000 0.555 51 R N 1.485 122.004 120.500 0.032 0.000 2.370 51 R HA 0.077 4.416 4.340 -0.001 0.000 0.309 51 R C 0.088 176.478 176.300 0.151 0.000 1.059 51 R CA -0.372 55.777 56.100 0.082 0.000 0.981 51 R CB 0.495 30.864 30.300 0.115 0.000 0.972 51 R HN 0.142 nan 8.270 nan 0.000 0.437 52 K N 5.520 125.979 120.400 0.098 0.000 2.430 52 K HA -0.103 4.216 4.320 -0.001 0.000 0.280 52 K C -1.090 175.596 176.600 0.142 0.000 1.063 52 K CA -0.010 56.345 56.287 0.115 0.000 1.071 52 K CB 0.412 32.934 32.500 0.037 0.000 0.899 52 K HN 0.566 nan 8.250 nan 0.000 0.473 53 W N 7.379 128.668 121.300 -0.019 0.000 2.282 53 W HA 0.166 4.825 4.660 -0.002 0.000 0.322 53 W C -0.753 175.662 176.519 -0.173 0.000 1.011 53 W CA -0.690 56.616 57.345 -0.065 0.000 1.392 53 W CB 0.606 30.039 29.460 -0.045 0.000 1.215 53 W HN 0.598 nan 8.180 nan 0.000 0.394 54 E N 2.863 122.875 120.200 -0.313 0.000 2.529 54 E HA -0.027 4.322 4.350 -0.001 0.000 0.259 54 E C -0.234 176.096 176.600 -0.450 0.000 0.966 54 E CA 0.734 56.949 56.400 -0.307 0.000 0.937 54 E CB 0.869 30.402 29.700 -0.279 0.000 0.923 54 E HN 0.258 nan 8.360 nan 0.000 0.468 55 S N 4.961 120.348 115.700 -0.521 0.000 2.139 55 S HA 0.239 4.708 4.470 -0.001 0.000 0.183 55 S C -2.223 172.015 174.600 -0.603 0.000 1.473 55 S CA -1.015 56.472 58.200 -1.189 0.000 1.263 55 S CB 0.872 63.221 63.200 -1.418 0.000 1.170 55 S HN 0.362 nan 8.310 nan 0.000 0.430 56 P HA 0.196 nan 4.420 nan 0.000 0.274 56 P C -0.211 177.277 177.300 0.314 0.000 1.256 56 P CA -0.393 62.751 63.100 0.073 0.000 0.795 56 P CB 0.787 32.525 31.700 0.063 0.000 1.038 57 E N -0.570 119.757 120.200 0.212 0.000 2.442 57 E HA 0.213 4.562 4.350 -0.001 0.000 0.262 57 E C 1.072 177.799 176.600 0.212 0.000 1.004 57 E CA 1.251 57.787 56.400 0.227 0.000 0.928 57 E CB -0.249 29.528 29.700 0.129 0.000 0.937 57 E HN 0.826 nan 8.360 nan 0.000 0.446 58 G N 2.059 110.961 108.800 0.169 0.000 2.238 58 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 58 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 58 G C 0.412 175.307 174.900 -0.008 0.000 0.996 58 G CA -0.260 44.886 45.100 0.077 0.000 0.632 58 G HN 0.812 nan 8.290 nan 0.000 0.503 59 G N -0.645 108.154 108.800 -0.001 0.000 2.488 59 G HA2 0.694 4.654 3.960 -0.001 0.000 0.318 59 G HA3 0.694 4.654 3.960 -0.001 0.000 0.318 59 G C -0.815 173.405 174.900 -1.133 0.000 1.188 59 G CA -0.592 44.145 45.100 -0.606 0.000 0.944 59 G HN 0.897 nan 8.290 nan 0.000 0.495 60 L N 0.476 120.944 121.223 -1.258 0.000 2.277 60 L HA 0.611 4.951 4.340 -0.001 0.000 0.284 60 L C -1.446 174.914 176.870 -0.849 0.000 1.028 60 L CA -1.113 53.260 54.840 -0.778 0.000 0.835 60 L CB 0.374 42.218 42.059 -0.357 0.000 1.215 60 L HN 0.512 nan 8.230 nan 0.000 0.425 61 W N 7.629 128.964 121.300 0.059 0.000 2.336 61 W HA 0.618 5.277 4.660 -0.001 0.000 0.315 61 W C -0.932 175.594 176.519 0.012 0.000 1.016 61 W CA -0.932 56.418 57.345 0.009 0.000 1.318 61 W CB 1.019 30.484 29.460 0.008 0.000 1.247 61 W HN 0.383 nan 8.180 nan 0.000 0.414 62 L N 0.485 121.797 121.223 0.148 0.000 2.479 62 L HA 0.951 5.290 4.340 -0.001 0.000 0.255 62 L C -0.428 176.465 176.870 0.038 0.000 1.026 62 L CA -1.141 53.768 54.840 0.115 0.000 0.842 62 L CB 1.944 44.100 42.059 0.162 0.000 1.444 62 L HN 0.052 nan 8.230 nan 0.000 0.409 63 S N 0.821 116.543 115.700 0.038 0.000 2.549 63 S HA 0.858 5.327 4.470 -0.001 0.000 0.280 63 S C -0.836 173.760 174.600 -0.008 0.000 1.109 63 S CA -0.416 57.777 58.200 -0.013 0.000 0.905 63 S CB 1.561 64.753 63.200 -0.014 0.000 1.081 63 S HN 0.592 nan 8.310 nan 0.000 0.477 64 I N 1.873 122.405 120.570 -0.063 0.000 2.466 64 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 64 I C -0.844 175.202 176.117 -0.118 0.000 1.026 64 I CA -0.986 60.261 61.300 -0.088 0.000 1.078 64 I CB 1.940 39.853 38.000 -0.144 0.000 1.249 64 I HN 0.263 nan 8.210 nan 0.000 0.429 65 V N 7.296 127.149 119.914 -0.101 0.000 2.455 65 V HA 0.365 4.484 4.120 -0.001 0.000 0.273 65 V C 0.122 176.129 176.094 -0.144 0.000 1.045 65 V CA -0.099 62.135 62.300 -0.110 0.000 0.976 65 V CB 0.867 32.632 31.823 -0.097 0.000 0.993 65 V HN 0.453 nan 8.190 nan 0.000 0.475 66 L N 3.761 124.896 121.223 -0.147 0.000 2.354 66 L HA 0.626 4.965 4.340 -0.001 0.000 0.264 66 L C 0.120 176.978 176.870 -0.020 0.000 1.008 66 L CA -0.341 54.406 54.840 -0.155 0.000 0.819 66 L CB 2.308 44.183 42.059 -0.306 0.000 1.339 66 L HN 0.527 nan 8.230 nan 0.000 0.420 67 S N 1.806 117.555 115.700 0.082 0.000 2.407 67 S HA 0.294 4.763 4.470 -0.001 0.000 0.166 67 S C -2.511 172.194 174.600 0.176 0.000 1.445 67 S CA -0.775 57.487 58.200 0.103 0.000 1.260 67 S CB 0.432 63.680 63.200 0.079 0.000 1.401 67 S HN 0.371 nan 8.310 nan 0.000 0.379 68 P HA 0.174 nan 4.420 nan 0.000 0.269 68 P C -0.785 176.613 177.300 0.163 0.000 1.263 68 P CA -0.244 63.026 63.100 0.282 0.000 0.813 68 P CB 0.228 32.199 31.700 0.451 0.000 0.868 69 K N 3.080 123.541 120.400 0.102 0.000 2.243 69 K HA 0.229 4.548 4.320 -0.001 0.000 0.232 69 K C 0.564 177.182 176.600 0.030 0.000 1.237 69 K CA -0.231 56.091 56.287 0.058 0.000 1.161 69 K CB -0.190 32.332 32.500 0.036 0.000 1.505 69 K HN 0.380 nan 8.250 nan 0.000 0.271 70 V N -1.301 118.642 119.914 0.048 0.000 3.141 70 V HA 0.579 4.698 4.120 -0.001 0.000 0.312 70 V C -2.700 173.408 176.094 0.024 0.000 1.157 70 V CA -2.920 59.383 62.300 0.005 0.000 1.041 70 V CB 1.331 33.138 31.823 -0.026 0.000 1.071 70 V HN 0.199 nan 8.190 nan 0.000 0.441 71 P HA 0.127 nan 4.420 nan 0.000 0.265 71 P C 0.523 177.852 177.300 0.049 0.000 1.187 71 P CA 0.097 63.208 63.100 0.017 0.000 0.766 71 P CB 0.360 32.057 31.700 -0.005 0.000 0.820 72 Q N 2.157 121.989 119.800 0.054 0.000 2.443 72 Q HA -0.198 4.141 4.340 -0.001 0.000 0.213 72 Q C 1.474 177.526 176.000 0.087 0.000 0.982 72 Q CA 1.391 57.233 55.803 0.066 0.000 0.894 72 Q CB -0.005 28.767 28.738 0.057 0.000 0.947 72 Q HN 0.622 nan 8.270 nan 0.000 0.480 73 K N -0.955 119.500 120.400 0.093 0.000 2.243 73 K HA -0.026 4.293 4.320 -0.001 0.000 0.201 73 K C 0.783 177.454 176.600 0.119 0.000 1.051 73 K CA 0.979 57.344 56.287 0.130 0.000 0.970 73 K CB 0.205 32.781 32.500 0.128 0.000 0.755 73 K HN -0.107 nan 8.250 nan 0.000 0.465 74 D N 0.975 121.435 120.400 0.100 0.000 2.355 74 D HA 0.015 4.654 4.640 -0.001 0.000 0.218 74 D C 1.528 177.976 176.300 0.247 0.000 1.004 74 D CA 0.260 54.356 54.000 0.161 0.000 0.880 74 D CB 0.076 40.942 40.800 0.109 0.000 0.911 74 D HN 0.042 nan 8.370 nan 0.000 0.528 75 L N 0.811 122.136 121.223 0.170 0.000 2.081 75 L HA -0.131 4.208 4.340 -0.001 0.000 0.212 75 L C -0.597 176.297 176.870 0.040 0.000 1.080 75 L CA 1.713 56.623 54.840 0.115 0.000 0.754 75 L CB -1.716 40.383 42.059 0.068 0.000 0.893 75 L HN 0.067 nan 8.230 nan 0.000 0.433 76 P HA -0.145 nan 4.420 nan 0.000 0.228 76 P C 1.125 178.327 177.300 -0.163 0.000 1.151 76 P CA 1.152 64.223 63.100 -0.048 0.000 0.770 76 P CB -0.025 31.706 31.700 0.052 0.000 0.786 77 K N -1.048 119.360 120.400 0.014 0.000 2.418 77 K HA 0.054 4.373 4.320 -0.001 0.000 0.195 77 K C 1.573 178.101 176.600 -0.119 0.000 1.035 77 K CA 0.347 56.692 56.287 0.098 0.000 1.003 77 K CB -0.187 32.571 32.500 0.429 0.000 0.793 77 K HN 0.105 nan 8.250 nan 0.000 0.494 78 I N 1.002 121.432 120.570 -0.233 0.000 2.208 78 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 78 I C 2.210 178.163 176.117 -0.273 0.000 1.097 78 I CA 1.323 62.434 61.300 -0.314 0.000 1.363 78 I CB -1.071 36.778 38.000 -0.252 0.000 1.051 78 I HN -0.096 nan 8.210 nan 0.000 0.413 79 V N 0.980 120.686 119.914 -0.347 0.000 2.282 79 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 79 V C 2.426 178.383 176.094 -0.228 0.000 1.057 79 V CA 1.888 63.974 62.300 -0.356 0.000 1.032 79 V CB -1.010 30.491 31.823 -0.535 0.000 0.645 79 V HN 0.143 nan 8.190 nan 0.000 0.447 80 F N -0.126 119.776 119.950 -0.080 0.000 2.202 80 F HA -0.096 4.430 4.527 -0.002 0.000 0.301 80 F C 2.154 177.921 175.800 -0.056 0.000 1.082 80 F CA 0.767 58.741 58.000 -0.043 0.000 1.313 80 F CB -1.134 37.874 39.000 0.014 0.000 1.024 80 F HN 0.079 nan 8.300 nan 0.000 0.495 81 L N -0.534 120.719 121.223 0.051 0.000 2.017 81 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 81 L C 2.788 179.639 176.870 -0.031 0.000 1.073 81 L CA 1.507 56.336 54.840 -0.019 0.000 0.745 81 L CB -1.475 40.495 42.059 -0.149 0.000 0.894 81 L HN 0.259 nan 8.230 nan 0.000 0.432 82 G N -0.468 108.289 108.800 -0.071 0.000 2.421 82 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 82 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 82 G C 1.777 176.654 174.900 -0.039 0.000 1.171 82 G CA 0.820 45.872 45.100 -0.080 0.000 0.775 82 G HN 0.462 nan 8.290 nan 0.000 0.543 83 A N 0.113 122.933 122.820 -0.000 0.000 1.877 83 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 83 A C 2.602 180.209 177.584 0.039 0.000 1.186 83 A CA 1.895 53.952 52.037 0.032 0.000 0.620 83 A CB -0.705 18.352 19.000 0.094 0.000 0.822 83 A HN 0.265 nan 8.150 nan 0.000 0.443 84 V N -0.025 119.923 119.914 0.056 0.000 2.407 84 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 84 V C 2.796 178.903 176.094 0.021 0.000 1.055 84 V CA 1.829 64.154 62.300 0.042 0.000 1.049 84 V CB -1.429 30.426 31.823 0.053 0.000 0.662 84 V HN 0.625 nan 8.190 nan 0.000 0.455 85 G N -0.104 108.700 108.800 0.006 0.000 2.446 85 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 85 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 85 G C 1.686 176.578 174.900 -0.014 0.000 1.168 85 G CA 1.276 46.369 45.100 -0.011 0.000 0.771 85 G HN 0.375 nan 8.290 nan 0.000 0.551 86 V N 0.452 120.353 119.914 -0.021 0.000 2.287 86 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 86 V C 3.053 179.146 176.094 -0.001 0.000 1.053 86 V CA 1.579 63.865 62.300 -0.024 0.000 1.027 86 V CB -0.472 31.334 31.823 -0.027 0.000 0.646 86 V HN 0.249 nan 8.190 nan 0.000 0.447 87 V N -0.042 119.878 119.914 0.011 0.000 2.332 87 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 87 V C 2.423 178.534 176.094 0.029 0.000 1.055 87 V CA 2.226 64.538 62.300 0.020 0.000 1.038 87 V CB -0.691 31.145 31.823 0.021 0.000 0.651 87 V HN 0.648 nan 8.190 nan 0.000 0.450 88 E N -0.410 119.807 120.200 0.027 0.000 2.110 88 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 88 E C 2.279 178.914 176.600 0.058 0.000 0.988 88 E CA 1.730 58.150 56.400 0.034 0.000 0.804 88 E CB -0.289 29.426 29.700 0.025 0.000 0.745 88 E HN 0.562 nan 8.360 nan 0.000 0.458 89 T N 1.559 116.150 114.554 0.062 0.000 2.777 89 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 89 T C 1.964 176.784 174.700 0.200 0.000 1.040 89 T CA 0.654 62.829 62.100 0.126 0.000 1.141 89 T CB -0.148 68.754 68.868 0.057 0.000 0.868 89 T HN 0.076 nan 8.240 nan 0.000 0.444 90 L N 0.769 122.049 121.223 0.096 0.000 2.042 90 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 90 L C 2.641 179.599 176.870 0.147 0.000 1.076 90 L CA 1.233 56.129 54.840 0.094 0.000 0.749 90 L CB -0.460 41.620 42.059 0.034 0.000 0.893 90 L HN 0.181 nan 8.230 nan 0.000 0.432 91 K N 0.937 121.399 120.400 0.103 0.000 2.032 91 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 91 K C 1.822 178.470 176.600 0.081 0.000 1.048 91 K CA 1.629 57.961 56.287 0.075 0.000 0.927 91 K CB -0.181 32.346 32.500 0.045 0.000 0.712 91 K HN 0.289 nan 8.250 nan 0.000 0.441 92 E N -1.170 119.090 120.200 0.100 0.000 2.209 92 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 92 E C 0.768 177.297 176.600 -0.118 0.000 0.993 92 E CA 0.932 57.329 56.400 -0.006 0.000 0.819 92 E CB -0.118 29.575 29.700 -0.011 0.000 0.745 92 E HN 0.309 nan 8.360 nan 0.000 0.477 93 F N -0.011 119.934 119.950 -0.008 0.000 2.639 93 F HA 0.190 4.716 4.527 -0.002 0.000 0.300 93 F C 0.462 176.260 175.800 -0.004 0.000 1.109 93 F CA -0.140 57.857 58.000 -0.006 0.000 1.335 93 F CB 0.424 39.420 39.000 -0.007 0.000 1.014 93 F HN -0.283 nan 8.300 nan 0.000 0.537 94 S N 0.926 116.694 115.700 0.114 0.000 3.698 94 S HA -0.194 4.275 4.470 -0.001 0.000 0.338 94 S C -0.083 174.562 174.600 0.074 0.000 1.089 94 S CA 0.235 58.476 58.200 0.069 0.000 0.991 94 S CB -2.133 61.093 63.200 0.044 0.000 0.909 94 S HN 0.338 nan 8.310 nan 0.000 0.485 95 I N 1.269 121.890 120.570 0.086 0.000 2.436 95 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 95 I C -0.393 175.747 176.117 0.039 0.000 1.010 95 I CA -0.624 60.711 61.300 0.058 0.000 1.098 95 I CB 1.545 39.578 38.000 0.055 0.000 1.266 95 I HN -0.018 nan 8.210 nan 0.000 0.434 96 D N 6.382 126.795 120.400 0.022 0.000 2.441 96 D HA 0.256 4.895 4.640 -0.001 0.000 0.221 96 D C 0.281 176.578 176.300 -0.004 0.000 1.156 96 D CA 0.121 54.126 54.000 0.009 0.000 0.896 96 D CB 1.611 42.411 40.800 0.001 0.000 1.028 96 D HN 0.689 nan 8.370 nan 0.000 0.509 97 G N 2.115 110.916 108.800 0.002 0.000 2.400 97 G HA2 0.478 4.437 3.960 -0.001 0.000 0.301 97 G HA3 0.478 4.437 3.960 -0.001 0.000 0.301 97 G C 0.063 174.956 174.900 -0.013 0.000 1.154 97 G CA -0.590 44.507 45.100 -0.005 0.000 0.852 97 G HN 0.184 nan 8.290 nan 0.000 0.511 98 R N 1.037 121.520 120.500 -0.028 0.000 2.686 98 R HA 0.362 4.701 4.340 -0.001 0.000 0.286 98 R C -0.531 175.772 176.300 0.005 0.000 0.969 98 R CA -0.880 55.204 56.100 -0.028 0.000 0.898 98 R CB 2.263 32.511 30.300 -0.086 0.000 1.183 98 R HN 0.473 nan 8.270 nan 0.000 0.456 99 I N 2.224 122.815 120.570 0.036 0.000 2.416 99 I HA 0.159 4.328 4.170 -0.001 0.000 0.288 99 I C 0.814 177.001 176.117 0.116 0.000 1.051 99 I CA -0.095 61.252 61.300 0.078 0.000 1.375 99 I CB 0.695 38.753 38.000 0.098 0.000 1.407 99 I HN 0.179 nan 8.210 nan 0.000 0.516 100 K N 7.567 128.045 120.400 0.130 0.000 2.268 100 K HA 0.107 4.426 4.320 -0.001 0.000 0.276 100 K C -0.619 176.121 176.600 0.233 0.000 1.080 100 K CA -0.652 55.742 56.287 0.178 0.000 0.910 100 K CB 0.641 33.233 32.500 0.153 0.000 1.163 100 K HN 0.530 nan 8.250 nan 0.000 0.465 101 W N 8.067 129.436 121.300 0.115 0.000 2.391 101 W HA -0.040 4.619 4.660 -0.001 0.000 0.339 101 W C -1.733 174.869 176.519 0.138 0.000 1.252 101 W CA -0.853 56.588 57.345 0.159 0.000 1.304 101 W CB 0.868 30.417 29.460 0.148 0.000 1.179 101 W HN 0.552 nan 8.180 nan 0.000 0.567 102 P HA -0.000 nan 4.420 nan 0.000 0.260 102 P C 0.168 177.307 177.300 -0.268 0.000 1.222 102 P CA 0.853 63.434 63.100 -0.865 0.000 0.843 102 P CB 0.582 31.291 31.700 -1.651 0.000 1.159 103 N N -0.897 117.695 118.700 -0.180 0.000 2.143 103 N HA 0.065 4.804 4.740 -0.001 0.000 0.222 103 N C -0.559 174.935 175.510 -0.027 0.000 1.264 103 N CA -0.082 52.905 53.050 -0.106 0.000 0.897 103 N CB 0.110 38.504 38.487 -0.155 0.000 1.092 103 N HN -0.086 nan 8.380 nan 0.000 0.516 104 D N 0.880 121.296 120.400 0.027 0.000 2.181 104 D HA 0.354 4.993 4.640 -0.001 0.000 0.248 104 D C -0.415 175.931 176.300 0.077 0.000 1.020 104 D CA -0.367 53.676 54.000 0.071 0.000 0.891 104 D CB 3.138 44.003 40.800 0.108 0.000 1.187 104 D HN -0.196 nan 8.370 nan 0.000 0.443 105 V N 2.486 122.448 119.914 0.081 0.000 2.444 105 V HA 0.401 4.520 4.120 -0.001 0.000 0.294 105 V C 0.065 176.200 176.094 0.068 0.000 1.022 105 V CA -0.684 61.653 62.300 0.062 0.000 0.850 105 V CB 1.450 33.300 31.823 0.045 0.000 0.992 105 V HN 0.298 nan 8.190 nan 0.000 0.426 106 L N 4.775 126.021 121.223 0.039 0.000 2.333 106 L HA 0.801 5.140 4.340 -0.001 0.000 0.269 106 L C -0.883 175.976 176.870 -0.018 0.000 1.010 106 L CA -1.080 53.775 54.840 0.025 0.000 0.818 106 L CB 2.325 44.398 42.059 0.022 0.000 1.306 106 L HN 0.301 nan 8.230 nan 0.000 0.430 107 V N 1.391 121.300 119.914 -0.009 0.000 2.483 107 V HA 0.309 4.429 4.120 -0.001 0.000 0.297 107 V C -0.103 175.980 176.094 -0.018 0.000 1.027 107 V CA -0.714 61.573 62.300 -0.021 0.000 0.855 107 V CB 1.386 33.211 31.823 0.003 0.000 0.995 107 V HN 0.885 nan 8.190 nan 0.000 0.424 108 N N 4.338 123.003 118.700 -0.058 0.000 2.721 108 N HA -0.268 4.471 4.740 -0.001 0.000 0.249 108 N C 0.153 175.718 175.510 0.092 0.000 1.072 108 N CA 1.257 54.303 53.050 -0.007 0.000 0.710 108 N CB -0.990 37.522 38.487 0.042 0.000 0.993 108 N HN 0.965 nan 8.380 nan 0.000 0.547 109 Y N -3.183 117.117 120.300 0.001 0.000 4.929 109 Y HA -0.301 4.249 4.550 -0.001 0.000 0.253 109 Y C 0.624 176.518 175.900 -0.010 0.000 0.946 109 Y CA 1.275 59.365 58.100 -0.017 0.000 1.905 109 Y CB -1.471 36.955 38.460 -0.057 0.000 1.400 109 Y HN 0.228 nan 8.280 nan 0.000 0.531 110 K N 0.850 121.317 120.400 0.113 0.000 2.185 110 K HA 0.729 5.048 4.320 -0.001 0.000 0.269 110 K C 0.329 176.969 176.600 0.067 0.000 0.987 110 K CA 0.033 56.366 56.287 0.076 0.000 0.865 110 K CB 1.348 33.879 32.500 0.051 0.000 1.090 110 K HN 0.172 nan 8.250 nan 0.000 0.450 111 A N 3.735 126.597 122.820 0.071 0.000 2.491 111 A HA 0.072 4.391 4.320 -0.001 0.000 0.261 111 A C 0.641 178.286 177.584 0.101 0.000 1.101 111 A CA 0.157 52.253 52.037 0.098 0.000 0.772 111 A CB -0.277 18.787 19.000 0.106 0.000 1.043 111 A HN 0.979 nan 8.150 nan 0.000 0.501 112 I N 1.025 121.673 120.570 0.129 0.000 4.323 112 I HA 0.473 4.642 4.170 -0.001 0.000 0.328 112 I C 0.599 176.843 176.117 0.212 0.000 1.310 112 I CA 0.728 62.103 61.300 0.125 0.000 1.186 112 I CB 0.292 38.329 38.000 0.061 0.000 1.130 112 I HN 0.707 nan 8.210 nan 0.000 0.411 113 A N -0.302 122.673 122.820 0.258 0.000 2.604 113 A HA 0.751 5.070 4.320 -0.001 0.000 0.295 113 A C -0.803 176.887 177.584 0.175 0.000 1.067 113 A CA -0.132 52.050 52.037 0.243 0.000 0.683 113 A CB 1.129 20.170 19.000 0.069 0.000 1.281 113 A HN 0.174 nan 8.150 nan 0.000 0.407 114 G N -0.495 108.232 108.800 -0.122 0.000 2.620 114 G HA2 0.635 4.594 3.960 -0.001 0.000 0.301 114 G HA3 0.635 4.594 3.960 -0.001 0.000 0.301 114 G C -1.581 173.124 174.900 -0.325 0.000 1.347 114 G CA -0.521 44.421 45.100 -0.264 0.000 0.971 114 G HN 1.178 nan 8.290 nan 0.000 0.488 115 V N 1.556 121.341 119.914 -0.215 0.000 2.540 115 V HA 0.624 4.743 4.120 -0.001 0.000 0.302 115 V C -0.817 175.158 176.094 -0.197 0.000 1.035 115 V CA -0.804 61.374 62.300 -0.203 0.000 0.873 115 V CB 1.606 33.337 31.823 -0.153 0.000 0.992 115 V HN 0.683 nan 8.190 nan 0.000 0.428 116 L N 6.403 127.504 121.223 -0.203 0.000 2.372 116 L HA 0.694 5.033 4.340 -0.001 0.000 0.273 116 L C -0.729 176.046 176.870 -0.159 0.000 0.989 116 L CA -0.022 54.717 54.840 -0.168 0.000 0.841 116 L CB 1.695 43.646 42.059 -0.180 0.000 1.225 116 L HN 0.442 nan 8.230 nan 0.000 0.414 117 V N 4.534 124.356 119.914 -0.154 0.000 2.427 117 V HA 0.557 4.676 4.120 -0.001 0.000 0.286 117 V C -0.295 175.725 176.094 -0.123 0.000 1.034 117 V CA -0.551 61.659 62.300 -0.150 0.000 0.893 117 V CB 1.659 33.376 31.823 -0.177 0.000 0.982 117 V HN 0.739 nan 8.190 nan 0.000 0.452 118 E N 2.619 122.755 120.200 -0.106 0.000 2.241 118 E HA 0.548 4.897 4.350 -0.001 0.000 0.263 118 E C -0.062 176.494 176.600 -0.074 0.000 0.882 118 E CA -0.494 55.856 56.400 -0.083 0.000 0.769 118 E CB 2.322 31.982 29.700 -0.067 0.000 1.185 118 E HN 0.828 nan 8.360 nan 0.000 0.415 119 G N 1.342 110.104 108.800 -0.064 0.000 2.504 119 G HA2 0.316 4.276 3.960 -0.001 0.000 0.288 119 G HA3 0.316 4.276 3.960 -0.001 0.000 0.288 119 G C 0.176 175.055 174.900 -0.036 0.000 1.182 119 G CA -0.174 44.898 45.100 -0.047 0.000 0.894 119 G HN 0.461 nan 8.290 nan 0.000 0.521 120 K N -0.464 119.921 120.400 -0.025 0.000 2.603 120 K HA 0.307 4.626 4.320 -0.001 0.000 0.195 120 K C 1.255 177.851 176.600 -0.007 0.000 1.213 120 K CA 0.663 56.938 56.287 -0.019 0.000 1.084 120 K CB 0.117 32.602 32.500 -0.024 0.000 0.981 120 K HN 1.097 nan 8.250 nan 0.000 0.577 121 G N 2.009 110.808 108.800 -0.001 0.000 3.329 121 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.220 121 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.220 121 G C 0.560 175.470 174.900 0.018 0.000 1.358 121 G CA 0.659 45.764 45.100 0.009 0.000 0.856 121 G HN 0.531 nan 8.290 nan 0.000 0.551 122 D N 1.656 122.068 120.400 0.020 0.000 2.340 122 D HA 0.171 4.810 4.640 -0.001 0.000 0.220 122 D C 0.888 177.208 176.300 0.034 0.000 1.039 122 D CA 1.486 55.508 54.000 0.036 0.000 0.866 122 D CB 0.077 40.906 40.800 0.049 0.000 0.913 122 D HN 0.957 nan 8.370 nan 0.000 0.523 123 K N -1.037 119.371 120.400 0.014 0.000 2.931 123 K HA 0.404 4.723 4.320 -0.001 0.000 0.292 123 K C -1.880 174.708 176.600 -0.020 0.000 1.077 123 K CA -0.856 55.431 56.287 -0.001 0.000 0.829 123 K CB 0.410 32.898 32.500 -0.019 0.000 1.488 123 K HN -0.098 nan 8.250 nan 0.000 0.358 124 I N 1.618 122.166 120.570 -0.037 0.000 2.474 124 I HA 0.345 4.514 4.170 -0.001 0.000 0.294 124 I C -0.863 175.200 176.117 -0.090 0.000 1.005 124 I CA -1.381 59.884 61.300 -0.060 0.000 1.113 124 I CB 2.251 40.216 38.000 -0.058 0.000 1.289 124 I HN 0.321 nan 8.210 nan 0.000 0.436 125 V N 6.737 126.594 119.914 -0.094 0.000 2.347 125 V HA 0.272 4.391 4.120 -0.001 0.000 0.280 125 V C -0.344 175.676 176.094 -0.125 0.000 1.021 125 V CA -0.620 61.618 62.300 -0.104 0.000 0.847 125 V CB 1.615 33.385 31.823 -0.087 0.000 0.990 125 V HN 0.381 nan 8.190 nan 0.000 0.444 126 L N 5.959 127.097 121.223 -0.143 0.000 2.259 126 L HA 0.788 5.127 4.340 -0.001 0.000 0.288 126 L C 0.538 177.325 176.870 -0.139 0.000 1.051 126 L CA 0.218 54.963 54.840 -0.158 0.000 0.824 126 L CB 0.635 42.579 42.059 -0.192 0.000 1.206 126 L HN 0.632 nan 8.230 nan 0.000 0.429 127 G N 6.135 114.847 108.800 -0.146 0.000 2.348 127 G HA2 0.643 4.602 3.960 -0.001 0.000 0.312 127 G HA3 0.643 4.602 3.960 -0.001 0.000 0.312 127 G C -0.858 173.940 174.900 -0.169 0.000 1.126 127 G CA -0.453 44.559 45.100 -0.147 0.000 0.865 127 G HN 0.598 nan 8.290 nan 0.000 0.474 128 I N 1.243 121.728 120.570 -0.142 0.000 2.569 128 I HA 0.500 4.669 4.170 -0.001 0.000 0.290 128 I C 0.233 176.271 176.117 -0.132 0.000 1.088 128 I CA -0.890 60.315 61.300 -0.159 0.000 1.047 128 I CB 2.706 40.633 38.000 -0.122 0.000 1.237 128 I HN 0.595 nan 8.210 nan 0.000 0.421 129 G N 6.054 114.718 108.800 -0.226 0.000 2.557 129 G HA2 0.653 4.613 3.960 -0.001 0.000 0.310 129 G HA3 0.653 4.613 3.960 -0.001 0.000 0.310 129 G C -1.732 173.172 174.900 0.007 0.000 1.328 129 G CA -0.354 44.720 45.100 -0.043 0.000 0.945 129 G HN 0.358 nan 8.290 nan 0.000 0.494 130 L N 2.216 123.363 121.223 -0.127 0.000 2.376 130 L HA 0.522 4.861 4.340 -0.001 0.000 0.275 130 L C -0.917 175.837 176.870 -0.194 0.000 0.987 130 L CA -1.119 53.663 54.840 -0.096 0.000 0.828 130 L CB 1.730 43.688 42.059 -0.167 0.000 1.249 130 L HN 0.351 nan 8.230 nan 0.000 0.409 131 N N 4.111 122.836 118.700 0.042 0.000 2.405 131 N HA 0.228 4.967 4.740 -0.001 0.000 0.260 131 N C 0.423 175.888 175.510 -0.074 0.000 1.152 131 N CA -0.029 53.036 53.050 0.024 0.000 0.948 131 N CB 1.761 40.311 38.487 0.105 0.000 1.111 131 N HN 0.551 nan 8.380 nan 0.000 0.485 132 V N 2.326 122.163 119.914 -0.127 0.000 3.050 132 V HA 0.120 4.240 4.120 -0.001 0.000 0.223 132 V C 1.196 177.248 176.094 -0.071 0.000 1.162 132 V CA 0.421 62.641 62.300 -0.133 0.000 1.247 132 V CB 0.035 31.743 31.823 -0.192 0.000 1.125 132 V HN 0.555 nan 8.190 nan 0.000 0.508 133 N N 0.959 119.630 118.700 -0.049 0.000 2.171 133 N HA 0.100 4.839 4.740 -0.001 0.000 0.212 133 N C 0.130 175.654 175.510 0.024 0.000 1.184 133 N CA -0.072 52.971 53.050 -0.011 0.000 0.888 133 N CB 0.149 38.630 38.487 -0.010 0.000 1.038 133 N HN 0.645 nan 8.380 nan 0.000 0.517 134 N N 1.206 119.938 118.700 0.054 0.000 2.467 134 N HA 0.046 4.785 4.740 -0.001 0.000 0.262 134 N C -0.149 175.403 175.510 0.070 0.000 1.234 134 N CA 0.119 53.231 53.050 0.104 0.000 0.952 134 N CB 1.313 39.942 38.487 0.236 0.000 1.158 134 N HN -0.124 nan 8.380 nan 0.000 0.463 135 K N 0.057 120.491 120.400 0.056 0.000 2.326 135 K HA 0.249 4.568 4.320 -0.001 0.000 0.275 135 K C 0.011 176.617 176.600 0.010 0.000 1.018 135 K CA -0.615 55.686 56.287 0.023 0.000 0.962 135 K CB 0.951 33.458 32.500 0.010 0.000 0.953 135 K HN 0.559 nan 8.250 nan 0.000 0.475 136 V N -0.074 119.832 119.914 -0.013 0.000 2.960 136 V HA 0.528 4.647 4.120 -0.001 0.000 0.315 136 V C -2.543 173.509 176.094 -0.070 0.000 1.087 136 V CA -2.560 59.710 62.300 -0.050 0.000 0.982 136 V CB 1.118 32.917 31.823 -0.041 0.000 1.039 136 V HN 0.588 nan 8.190 nan 0.000 0.437 137 P HA 0.270 nan 4.420 nan 0.000 0.269 137 P C -0.674 176.585 177.300 -0.069 0.000 1.209 137 P CA -0.030 63.010 63.100 -0.100 0.000 0.776 137 P CB 0.055 31.669 31.700 -0.144 0.000 0.876 138 N N 1.033 119.702 118.700 -0.052 0.000 2.356 138 N HA 0.287 5.026 4.740 -0.001 0.000 0.252 138 N C 1.510 176.999 175.510 -0.035 0.000 1.241 138 N CA 1.619 54.648 53.050 -0.036 0.000 0.861 138 N CB -0.155 38.314 38.487 -0.030 0.000 1.075 138 N HN 0.743 nan 8.380 nan 0.000 0.461 139 G N -0.878 107.908 108.800 -0.023 0.000 2.241 139 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.244 139 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.244 139 G C 0.270 175.164 174.900 -0.010 0.000 0.998 139 G CA 0.245 45.336 45.100 -0.016 0.000 0.621 139 G HN 0.920 nan 8.290 nan 0.000 0.519 140 A N -1.008 121.796 122.820 -0.026 0.000 2.247 140 A HA 0.958 5.277 4.320 -0.001 0.000 0.313 140 A C 0.357 177.936 177.584 -0.009 0.000 1.109 140 A CA 0.928 52.950 52.037 -0.025 0.000 0.890 140 A CB 1.507 20.461 19.000 -0.077 0.000 1.239 140 A HN 1.331 nan 8.150 nan 0.000 0.506 141 T N -1.588 112.968 114.554 0.004 0.000 2.696 141 T HA 0.709 5.058 4.350 -0.001 0.000 0.291 141 T C -0.742 173.968 174.700 0.016 0.000 1.095 141 T CA 0.255 62.361 62.100 0.010 0.000 1.026 141 T CB 1.195 70.074 68.868 0.018 0.000 1.390 141 T HN 1.904 nan 8.240 nan 0.000 0.513 142 S N 0.049 115.755 115.700 0.010 0.000 2.625 142 S HA 0.443 4.912 4.470 -0.001 0.000 0.271 142 S C 1.004 175.596 174.600 -0.013 0.000 1.161 142 S CA -0.870 57.331 58.200 0.001 0.000 0.820 142 S CB 1.078 64.279 63.200 0.002 0.000 1.137 142 S HN 0.716 nan 8.310 nan 0.000 0.470 143 M N 1.097 120.672 119.600 -0.042 0.000 2.213 143 M HA -0.037 4.443 4.480 -0.001 0.000 0.263 143 M C 2.222 178.506 176.300 -0.027 0.000 1.062 143 M CA 1.518 56.785 55.300 -0.056 0.000 1.105 143 M CB -0.443 32.074 32.600 -0.138 0.000 1.385 143 M HN 0.852 nan 8.290 nan 0.000 0.417 144 K N 1.167 121.552 120.400 -0.024 0.000 2.025 144 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 144 K C 1.763 178.365 176.600 0.004 0.000 1.049 144 K CA 1.133 57.416 56.287 -0.007 0.000 0.933 144 K CB -0.054 32.443 32.500 -0.006 0.000 0.714 144 K HN 0.291 nan 8.250 nan 0.000 0.438 145 L N 0.978 122.203 121.223 0.003 0.000 2.131 145 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 145 L C 2.424 179.302 176.870 0.012 0.000 1.092 145 L CA 0.940 55.784 54.840 0.008 0.000 0.759 145 L CB -0.312 41.751 42.059 0.007 0.000 0.903 145 L HN 0.219 nan 8.230 nan 0.000 0.435 146 E N 0.215 120.422 120.200 0.012 0.000 2.072 146 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 146 E C 2.224 178.839 176.600 0.024 0.000 0.982 146 E CA 1.123 57.533 56.400 0.018 0.000 0.803 146 E CB -0.056 29.654 29.700 0.017 0.000 0.755 146 E HN 0.489 nan 8.360 nan 0.000 0.453 147 L N -0.535 120.704 121.223 0.027 0.000 2.529 147 L HA 0.190 4.529 4.340 -0.001 0.000 0.223 147 L C 1.220 178.107 176.870 0.029 0.000 1.113 147 L CA 0.384 55.246 54.840 0.036 0.000 0.861 147 L CB -0.005 42.087 42.059 0.055 0.000 1.012 147 L HN 0.201 nan 8.230 nan 0.000 0.461 148 G N 1.054 109.867 108.800 0.022 0.000 2.176 148 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.252 148 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.252 148 G C 0.122 175.034 174.900 0.020 0.000 1.024 148 G CA 0.404 45.516 45.100 0.019 0.000 0.755 148 G HN 0.525 nan 8.290 nan 0.000 0.507 149 S N -1.999 113.714 115.700 0.022 0.000 2.565 149 S HA 0.576 5.045 4.470 -0.001 0.000 0.274 149 S C -0.732 173.881 174.600 0.021 0.000 1.144 149 S CA -0.289 57.925 58.200 0.022 0.000 0.849 149 S CB 1.875 65.092 63.200 0.028 0.000 1.103 149 S HN 0.679 nan 8.310 nan 0.000 0.455 150 E N 0.659 120.870 120.200 0.018 0.000 2.384 150 E HA 0.431 4.780 4.350 -0.001 0.000 0.266 150 E C -0.930 175.683 176.600 0.022 0.000 1.012 150 E CA -0.388 56.020 56.400 0.013 0.000 0.901 150 E CB 0.605 30.312 29.700 0.012 0.000 0.967 150 E HN 0.504 nan 8.360 nan 0.000 0.435 151 V N 6.079 125.997 119.914 0.006 0.000 2.513 151 V HA 0.294 4.413 4.120 -0.001 0.000 0.299 151 V C -2.258 173.842 176.094 0.010 0.000 1.035 151 V CA -2.077 60.235 62.300 0.021 0.000 0.889 151 V CB 1.516 33.307 31.823 -0.054 0.000 0.988 151 V HN 0.748 nan 8.190 nan 0.000 0.440 152 P HA 0.182 nan 4.420 nan 0.000 0.264 152 P C 1.018 178.329 177.300 0.019 0.000 1.229 152 P CA 0.116 63.241 63.100 0.042 0.000 0.780 152 P CB 0.504 32.248 31.700 0.075 0.000 0.808 153 L N 2.939 124.151 121.223 -0.017 0.000 2.043 153 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 153 L C 1.998 178.879 176.870 0.018 0.000 1.075 153 L CA 1.497 56.315 54.840 -0.037 0.000 0.752 153 L CB -0.413 41.612 42.059 -0.056 0.000 0.891 153 L HN 0.392 nan 8.230 nan 0.000 0.432 154 L N -0.967 120.268 121.223 0.021 0.000 2.131 154 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 154 L C 2.514 179.476 176.870 0.154 0.000 1.092 154 L CA 1.669 56.548 54.840 0.066 0.000 0.759 154 L CB -0.347 41.714 42.059 0.003 0.000 0.903 154 L HN 0.091 nan 8.230 nan 0.000 0.435 155 S N -1.287 114.498 115.700 0.141 0.000 2.368 155 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 155 S C 1.933 176.710 174.600 0.294 0.000 1.029 155 S CA 1.350 59.683 58.200 0.222 0.000 0.988 155 S CB -0.352 63.016 63.200 0.280 0.000 0.838 155 S HN 0.347 nan 8.310 nan 0.000 0.462 156 V N 1.288 121.289 119.914 0.145 0.000 2.358 156 V HA -0.128 3.991 4.120 -0.001 0.000 0.246 156 V C 1.862 177.988 176.094 0.052 0.000 1.047 156 V CA 1.655 63.936 62.300 -0.032 0.000 1.035 156 V CB -0.768 30.890 31.823 -0.274 0.000 0.658 156 V HN 0.477 nan 8.190 nan 0.000 0.452 157 F N 1.448 121.372 119.950 -0.044 0.000 2.069 157 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 157 F C 2.626 178.427 175.800 0.000 0.000 1.113 157 F CA 1.901 59.880 58.000 -0.035 0.000 1.214 157 F CB -0.292 38.686 39.000 -0.036 0.000 0.978 157 F HN -0.049 nan 8.300 nan 0.000 0.474 158 R N -0.388 120.196 120.500 0.140 0.000 2.083 158 R HA -0.195 4.144 4.340 -0.001 0.000 0.237 158 R C 2.632 178.908 176.300 -0.039 0.000 1.137 158 R CA 1.609 57.734 56.100 0.042 0.000 0.951 158 R CB -0.962 29.411 30.300 0.121 0.000 0.851 158 R HN 0.369 nan 8.270 nan 0.000 0.434 159 S N 0.826 116.549 115.700 0.039 0.000 2.348 159 S HA -0.138 4.331 4.470 -0.001 0.000 0.221 159 S C 1.921 176.504 174.600 -0.027 0.000 1.033 159 S CA 1.141 59.375 58.200 0.056 0.000 1.010 159 S CB -0.225 63.116 63.200 0.234 0.000 0.891 159 S HN 0.227 nan 8.310 nan 0.000 0.442 160 L N 1.857 123.029 121.223 -0.085 0.000 2.012 160 L HA -0.002 4.337 4.340 -0.001 0.000 0.210 160 L C 2.130 178.879 176.870 -0.202 0.000 1.073 160 L CA 1.740 56.496 54.840 -0.140 0.000 0.748 160 L CB -0.811 41.143 42.059 -0.175 0.000 0.891 160 L HN 0.347 nan 8.230 nan 0.000 0.431 161 I N -0.667 119.692 120.570 -0.351 0.000 2.286 161 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 161 I C 2.334 178.349 176.117 -0.169 0.000 1.115 161 I CA 1.561 62.657 61.300 -0.340 0.000 1.392 161 I CB -1.786 35.878 38.000 -0.560 0.000 1.065 161 I HN 0.310 nan 8.210 nan 0.000 0.418 162 T N 1.315 115.793 114.554 -0.126 0.000 2.777 162 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 162 T C 1.756 176.435 174.700 -0.034 0.000 1.040 162 T CA 1.249 63.315 62.100 -0.057 0.000 1.141 162 T CB -0.170 68.678 68.868 -0.035 0.000 0.868 162 T HN 0.285 nan 8.240 nan 0.000 0.444 163 N N 1.247 119.925 118.700 -0.037 0.000 2.142 163 N HA 0.052 4.791 4.740 -0.001 0.000 0.186 163 N C 1.932 177.436 175.510 -0.010 0.000 1.023 163 N CA 0.816 53.858 53.050 -0.015 0.000 0.852 163 N CB -0.461 38.019 38.487 -0.011 0.000 0.998 163 N HN 0.339 nan 8.380 nan 0.000 0.424 164 L N 0.673 121.873 121.223 -0.039 0.000 2.046 164 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 164 L C 2.096 178.981 176.870 0.025 0.000 1.077 164 L CA 1.223 56.044 54.840 -0.032 0.000 0.747 164 L CB -0.459 41.544 42.059 -0.093 0.000 0.896 164 L HN 0.089 nan 8.230 nan 0.000 0.432 165 D N 0.047 120.456 120.400 0.015 0.000 2.117 165 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 165 D C 2.328 178.688 176.300 0.100 0.000 0.987 165 D CA 1.244 55.289 54.000 0.074 0.000 0.829 165 D CB 0.082 40.903 40.800 0.035 0.000 0.961 165 D HN 0.050 nan 8.370 nan 0.000 0.460 166 R N -0.335 120.199 120.500 0.057 0.000 2.073 166 R HA -0.073 4.266 4.340 -0.001 0.000 0.234 166 R C 2.471 178.816 176.300 0.075 0.000 1.134 166 R CA 1.077 57.209 56.100 0.053 0.000 0.952 166 R CB -0.347 29.972 30.300 0.031 0.000 0.850 166 R HN 0.252 nan 8.270 nan 0.000 0.433 167 L N -0.327 120.946 121.223 0.083 0.000 2.046 167 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 167 L C 2.451 179.429 176.870 0.180 0.000 1.077 167 L CA 1.313 56.218 54.840 0.108 0.000 0.747 167 L CB -0.606 41.500 42.059 0.078 0.000 0.896 167 L HN 0.277 nan 8.230 nan 0.000 0.432 168 Y N 0.358 120.678 120.300 0.034 0.000 2.200 168 Y HA -0.203 4.346 4.550 -0.002 0.000 0.290 168 Y C 2.303 178.288 175.900 0.141 0.000 1.137 168 Y CA 1.259 59.396 58.100 0.061 0.000 1.163 168 Y CB -0.253 38.206 38.460 -0.002 0.000 0.988 168 Y HN -0.013 nan 8.280 nan 0.000 0.518 169 L N 0.142 121.376 121.223 0.018 0.000 2.042 169 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 169 L C 2.295 179.131 176.870 -0.056 0.000 1.076 169 L CA 1.985 56.776 54.840 -0.082 0.000 0.749 169 L CB -0.633 41.422 42.059 -0.006 0.000 0.893 169 L HN 0.284 nan 8.230 nan 0.000 0.432 170 N N 0.080 118.791 118.700 0.019 0.000 2.188 170 N HA -0.258 4.481 4.740 -0.001 0.000 0.184 170 N C 1.770 177.296 175.510 0.028 0.000 1.018 170 N CA 1.108 54.169 53.050 0.019 0.000 0.858 170 N CB -0.248 38.266 38.487 0.045 0.000 0.989 170 N HN 0.267 nan 8.380 nan 0.000 0.426 171 F N 0.897 120.806 119.950 -0.068 0.000 2.202 171 F HA -0.026 4.500 4.527 -0.002 0.000 0.301 171 F C 1.611 177.345 175.800 -0.110 0.000 1.082 171 F CA 1.110 59.078 58.000 -0.053 0.000 1.313 171 F CB -0.140 38.868 39.000 0.014 0.000 1.024 171 F HN 0.063 nan 8.300 nan 0.000 0.495 172 L N -0.194 120.937 121.223 -0.153 0.000 2.275 172 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 172 L C 2.041 178.767 176.870 -0.240 0.000 1.119 172 L CA 1.311 55.998 54.840 -0.255 0.000 0.790 172 L CB -0.459 41.443 42.059 -0.262 0.000 0.919 172 L HN 0.161 nan 8.230 nan 0.000 0.443 173 K N -0.997 119.288 120.400 -0.191 0.000 2.329 173 K HA 0.148 4.468 4.320 -0.001 0.000 0.198 173 K C 0.315 176.824 176.600 -0.152 0.000 1.085 173 K CA 0.187 56.387 56.287 -0.146 0.000 0.961 173 K CB 0.604 33.048 32.500 -0.093 0.000 0.971 173 K HN 0.108 nan 8.250 nan 0.000 0.502 174 N N 1.462 120.073 118.700 -0.150 0.000 2.813 174 N HA 0.165 4.904 4.740 -0.001 0.000 0.282 174 N C -2.546 172.871 175.510 -0.154 0.000 1.748 174 N CA -1.090 51.886 53.050 -0.123 0.000 0.860 174 N CB 1.477 39.928 38.487 -0.060 0.000 1.204 174 N HN -0.101 nan 8.380 nan 0.000 0.490 175 P HA -0.083 nan 4.420 nan 0.000 0.218 175 P C 1.411 178.656 177.300 -0.092 0.000 1.146 175 P CA 1.258 64.086 63.100 -0.453 0.000 0.813 175 P CB 0.343 31.685 31.700 -0.596 0.000 0.778 176 M N -1.792 117.766 119.600 -0.070 0.000 2.419 176 M HA -0.073 4.406 4.480 -0.001 0.000 0.264 176 M C 1.176 177.490 176.300 0.024 0.000 1.082 176 M CA 1.150 56.442 55.300 -0.013 0.000 1.119 176 M CB -0.644 31.931 32.600 -0.041 0.000 1.398 176 M HN -0.121 nan 8.290 nan 0.000 0.453 177 D N 1.265 121.681 120.400 0.025 0.000 2.133 177 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 177 D C 1.681 178.021 176.300 0.066 0.000 0.997 177 D CA 1.134 55.157 54.000 0.038 0.000 0.840 177 D CB -0.261 40.562 40.800 0.037 0.000 0.947 177 D HN 0.242 nan 8.370 nan 0.000 0.452 178 I N 0.604 121.252 120.570 0.130 0.000 2.264 178 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 178 I C 1.977 178.129 176.117 0.058 0.000 1.111 178 I CA 1.061 62.446 61.300 0.141 0.000 1.382 178 I CB -0.186 37.973 38.000 0.265 0.000 1.060 178 I HN 0.005 nan 8.210 nan 0.000 0.418 179 L N 0.046 121.294 121.223 0.042 0.000 2.042 179 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 179 L C 2.127 178.956 176.870 -0.067 0.000 1.076 179 L CA 1.843 56.648 54.840 -0.057 0.000 0.749 179 L CB -1.028 41.025 42.059 -0.010 0.000 0.893 179 L HN 0.311 nan 8.230 nan 0.000 0.432 180 N N 0.024 118.712 118.700 -0.021 0.000 2.188 180 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 180 N C 1.897 177.395 175.510 -0.020 0.000 1.018 180 N CA 1.010 54.049 53.050 -0.018 0.000 0.858 180 N CB -0.272 38.213 38.487 -0.004 0.000 0.989 180 N HN 0.220 nan 8.380 nan 0.000 0.426 181 L N -0.065 121.152 121.223 -0.009 0.000 2.046 181 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 181 L C 1.972 178.829 176.870 -0.022 0.000 1.077 181 L CA 0.750 55.588 54.840 -0.002 0.000 0.747 181 L CB -0.505 41.566 42.059 0.020 0.000 0.896 181 L HN 0.069 nan 8.230 nan 0.000 0.432 182 V N -0.088 119.786 119.914 -0.067 0.000 2.261 182 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 182 V C 2.643 178.688 176.094 -0.082 0.000 1.047 182 V CA 1.760 63.987 62.300 -0.122 0.000 1.015 182 V CB -0.650 30.942 31.823 -0.385 0.000 0.642 182 V HN 0.419 nan 8.190 nan 0.000 0.446 183 R N 0.122 120.573 120.500 -0.081 0.000 2.096 183 R HA -0.206 4.133 4.340 -0.001 0.000 0.240 183 R C 2.026 178.317 176.300 -0.014 0.000 1.139 183 R CA 1.979 58.055 56.100 -0.040 0.000 0.952 183 R CB -0.645 29.636 30.300 -0.033 0.000 0.854 183 R HN 0.501 nan 8.270 nan 0.000 0.436 184 D N 0.003 120.395 120.400 -0.012 0.000 2.263 184 D HA -0.089 4.550 4.640 -0.001 0.000 0.208 184 D C 0.819 177.120 176.300 0.002 0.000 0.971 184 D CA 1.001 55.000 54.000 -0.002 0.000 0.867 184 D CB -0.123 40.677 40.800 -0.001 0.000 0.929 184 D HN 0.233 nan 8.370 nan 0.000 0.492 185 N N -0.422 118.279 118.700 0.002 0.000 2.200 185 N HA 0.096 4.835 4.740 -0.001 0.000 0.224 185 N C -0.031 175.490 175.510 0.017 0.000 1.179 185 N CA -0.095 52.960 53.050 0.008 0.000 0.877 185 N CB 1.162 39.656 38.487 0.011 0.000 1.072 185 N HN 0.244 nan 8.380 nan 0.000 0.519 186 M N 0.874 120.488 119.600 0.023 0.000 2.478 186 M HA 0.423 4.902 4.480 -0.001 0.000 0.327 186 M C -0.772 175.559 176.300 0.052 0.000 1.187 186 M CA -0.571 54.760 55.300 0.052 0.000 1.022 186 M CB 1.697 34.339 32.600 0.070 0.000 1.629 186 M HN -0.166 nan 8.290 nan 0.000 0.461 187 I N 5.337 125.950 120.570 0.072 0.000 2.421 187 I HA 0.171 4.340 4.170 -0.001 0.000 0.291 187 I C -0.741 175.438 176.117 0.104 0.000 1.089 187 I CA 0.066 61.413 61.300 0.078 0.000 1.354 187 I CB -0.095 37.962 38.000 0.095 0.000 1.413 187 I HN 0.578 nan 8.210 nan 0.000 0.513 188 L N 4.487 125.764 121.223 0.090 0.000 2.283 188 L HA 0.651 4.990 4.340 -0.001 0.000 0.259 188 L C 1.045 177.969 176.870 0.091 0.000 1.027 188 L CA -0.828 54.059 54.840 0.079 0.000 0.828 188 L CB 1.756 43.843 42.059 0.047 0.000 1.380 188 L HN 0.721 nan 8.230 nan 0.000 0.425 189 G N 0.760 109.604 108.800 0.074 0.000 2.153 189 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.252 189 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.252 189 G C -0.262 174.700 174.900 0.104 0.000 0.994 189 G CA 0.289 45.432 45.100 0.071 0.000 0.698 189 G HN 0.677 nan 8.290 nan 0.000 0.521 190 V N -3.529 116.472 119.914 0.145 0.000 2.960 190 V HA 0.844 4.963 4.120 -0.001 0.000 0.315 190 V C 0.554 176.750 176.094 0.170 0.000 1.087 190 V CA -1.553 60.880 62.300 0.222 0.000 0.982 190 V CB 1.790 33.823 31.823 0.351 0.000 1.039 190 V HN 0.429 nan 8.190 nan 0.000 0.437 191 R N 1.321 121.941 120.500 0.199 0.000 2.438 191 R HA 0.674 5.013 4.340 -0.001 0.000 0.287 191 R C -0.557 175.801 176.300 0.098 0.000 1.077 191 R CA 0.073 56.250 56.100 0.129 0.000 1.034 191 R CB 1.273 31.647 30.300 0.124 0.000 0.993 191 R HN 1.091 nan 8.270 nan 0.000 0.459 192 V N 0.113 120.056 119.914 0.049 0.000 3.130 192 V HA 0.634 4.753 4.120 -0.001 0.000 0.310 192 V C -1.338 174.726 176.094 -0.051 0.000 1.158 192 V CA -1.083 61.220 62.300 0.006 0.000 1.029 192 V CB 2.043 33.870 31.823 0.008 0.000 1.057 192 V HN 0.798 nan 8.190 nan 0.000 0.436 193 K N 2.105 122.449 120.400 -0.094 0.000 2.397 193 K HA 0.652 4.971 4.320 -0.001 0.000 0.253 193 K C -1.530 174.920 176.600 -0.250 0.000 0.932 193 K CA -0.838 55.345 56.287 -0.173 0.000 0.795 193 K CB 1.862 34.298 32.500 -0.107 0.000 1.159 193 K HN 0.732 nan 8.250 nan 0.000 0.424 194 I N 6.154 126.433 120.570 -0.486 0.000 2.304 194 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 194 I C 0.291 176.220 176.117 -0.313 0.000 1.018 194 I CA -0.521 60.498 61.300 -0.469 0.000 1.260 194 I CB 0.596 38.072 38.000 -0.873 0.000 1.390 194 I HN 0.606 nan 8.210 nan 0.000 0.475 195 L N 5.169 126.287 121.223 -0.175 0.000 2.456 195 L HA 0.799 5.139 4.340 -0.001 0.000 0.257 195 L C 0.958 177.780 176.870 -0.081 0.000 1.162 195 L CA -0.196 54.579 54.840 -0.108 0.000 0.808 195 L CB 0.880 42.893 42.059 -0.075 0.000 1.136 195 L HN 0.844 nan 8.230 nan 0.000 0.466 196 G N 0.536 109.309 108.800 -0.045 0.000 2.483 196 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.521 196 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.521 196 G C -1.266 173.637 174.900 0.006 0.000 1.278 196 G CA -0.893 44.195 45.100 -0.020 0.000 0.965 196 G HN 0.537 nan 8.290 nan 0.000 0.504 197 D N 0.938 121.351 120.400 0.021 0.000 2.424 197 D HA 0.448 5.088 4.640 -0.001 0.000 0.244 197 D C 1.431 177.769 176.300 0.063 0.000 1.134 197 D CA 1.931 55.952 54.000 0.036 0.000 0.881 197 D CB 0.749 41.570 40.800 0.035 0.000 1.191 197 D HN 2.020 nan 8.370 nan 0.000 0.445 198 G N 1.876 110.720 108.800 0.073 0.000 2.160 198 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.251 198 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.251 198 G C 0.574 175.597 174.900 0.205 0.000 1.008 198 G CA 0.548 45.719 45.100 0.117 0.000 0.724 198 G HN 0.637 nan 8.290 nan 0.000 0.514 199 S N -0.323 115.448 115.700 0.118 0.000 2.554 199 S HA 0.529 4.998 4.470 -0.001 0.000 0.290 199 S C 0.196 174.900 174.600 0.173 0.000 1.309 199 S CA 0.955 59.190 58.200 0.058 0.000 1.047 199 S CB 0.011 63.207 63.200 -0.008 0.000 0.828 199 S HN 1.706 nan 8.310 nan 0.000 0.509 200 F N 0.548 120.496 119.950 -0.003 0.000 2.713 200 F HA 0.745 5.271 4.527 -0.001 0.000 0.311 200 F C -0.926 174.873 175.800 -0.002 0.000 1.141 200 F CA -1.130 56.867 58.000 -0.004 0.000 0.939 200 F CB 1.022 40.018 39.000 -0.007 0.000 1.325 200 F HN 0.459 nan 8.300 nan 0.000 0.453 201 E N 0.237 120.554 120.200 0.194 0.000 2.277 201 E HA 0.788 5.137 4.350 -0.001 0.000 0.266 201 E C -0.475 176.241 176.600 0.192 0.000 0.901 201 E CA -1.230 55.226 56.400 0.093 0.000 0.782 201 E CB 2.458 32.191 29.700 0.055 0.000 1.228 201 E HN 1.115 nan 8.360 nan 0.000 0.424 202 G N 0.814 109.688 108.800 0.123 0.000 2.342 202 G HA2 0.275 4.235 3.960 -0.001 0.000 0.297 202 G HA3 0.275 4.235 3.960 -0.001 0.000 0.297 202 G C -1.653 173.295 174.900 0.081 0.000 1.313 202 G CA -0.836 44.336 45.100 0.120 0.000 0.830 202 G HN 0.272 nan 8.290 nan 0.000 0.506 203 I N 1.451 122.061 120.570 0.066 0.000 2.365 203 I HA 0.521 4.690 4.170 -0.001 0.000 0.291 203 I C 1.016 177.158 176.117 0.042 0.000 1.004 203 I CA -0.815 60.518 61.300 0.054 0.000 1.311 203 I CB 0.984 39.008 38.000 0.041 0.000 1.401 203 I HN 0.707 nan 8.210 nan 0.000 0.491 204 A N 6.798 129.642 122.820 0.039 0.000 2.457 204 A HA 0.238 4.557 4.320 -0.001 0.000 0.298 204 A C 1.117 178.705 177.584 0.008 0.000 1.288 204 A CA -0.285 51.755 52.037 0.005 0.000 0.956 204 A CB -0.077 18.930 19.000 0.012 0.000 1.135 204 A HN 0.730 nan 8.150 nan 0.000 0.535 205 E N 1.173 121.367 120.200 -0.009 0.000 2.086 205 E HA 0.035 4.384 4.350 -0.001 0.000 0.190 205 E C 0.075 176.669 176.600 -0.010 0.000 0.975 205 E CA 1.005 57.404 56.400 -0.003 0.000 0.813 205 E CB 0.213 29.910 29.700 -0.005 0.000 0.768 205 E HN 0.856 nan 8.360 nan 0.000 0.457 206 D N -1.375 119.005 120.400 -0.033 0.000 2.893 206 D HA 0.207 4.846 4.640 -0.001 0.000 0.346 206 D C -1.535 174.729 176.300 -0.060 0.000 1.402 206 D CA -0.590 53.392 54.000 -0.030 0.000 0.815 206 D CB 0.556 41.349 40.800 -0.012 0.000 1.403 206 D HN -0.037 nan 8.370 nan 0.000 0.484 207 I N -0.757 119.793 120.570 -0.033 0.000 2.603 207 I HA 0.689 4.858 4.170 -0.001 0.000 0.300 207 I C -0.343 175.796 176.117 0.037 0.000 1.017 207 I CA -0.882 60.412 61.300 -0.009 0.000 1.098 207 I CB 1.788 39.804 38.000 0.027 0.000 1.279 207 I HN 0.313 nan 8.210 nan 0.000 0.437 208 D N 2.970 123.425 120.400 0.091 0.000 2.507 208 D HA 0.072 4.711 4.640 -0.001 0.000 0.280 208 D C 0.725 177.121 176.300 0.161 0.000 1.219 208 D CA -0.246 53.827 54.000 0.121 0.000 1.085 208 D CB 0.240 41.129 40.800 0.148 0.000 1.134 208 D HN 0.717 nan 8.370 nan 0.000 0.583 209 D N -0.940 119.566 120.400 0.176 0.000 2.309 209 D HA -0.173 4.466 4.640 -0.001 0.000 0.212 209 D C 1.120 177.454 176.300 0.057 0.000 0.968 209 D CA 0.696 54.753 54.000 0.095 0.000 0.882 209 D CB -0.415 40.409 40.800 0.040 0.000 0.918 209 D HN 0.302 nan 8.370 nan 0.000 0.503 210 F N -0.075 119.955 119.950 0.133 0.000 2.695 210 F HA 0.365 4.891 4.527 -0.001 0.000 0.303 210 F C 2.075 178.043 175.800 0.280 0.000 1.091 210 F CA 0.304 58.410 58.000 0.177 0.000 1.300 210 F CB 0.803 39.892 39.000 0.148 0.000 1.071 210 F HN 0.178 nan 8.300 nan 0.000 0.578 211 G N 0.819 109.887 108.800 0.446 0.000 2.176 211 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.253 211 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.253 211 G C 0.469 175.758 174.900 0.648 0.000 0.979 211 G CA -0.433 45.015 45.100 0.580 0.000 0.641 211 G HN 0.314 nan 8.290 nan 0.000 0.530 212 R N -0.513 120.248 120.500 0.435 0.000 2.643 212 R HA 0.485 4.824 4.340 -0.001 0.000 0.270 212 R C 0.303 176.591 176.300 -0.019 0.000 1.061 212 R CA -0.566 55.710 56.100 0.293 0.000 1.107 212 R CB 0.695 31.097 30.300 0.169 0.000 0.999 212 R HN 0.214 nan 8.270 nan 0.000 0.460 213 L N 3.899 124.819 121.223 -0.505 0.000 2.319 213 L HA 0.219 4.558 4.340 -0.001 0.000 0.280 213 L C -0.664 176.002 176.870 -0.340 0.000 1.099 213 L CA 0.033 54.410 54.840 -0.772 0.000 0.828 213 L CB 0.691 41.806 42.059 -1.574 0.000 1.150 213 L HN 0.432 nan 8.230 nan 0.000 0.442 214 I N 6.871 127.322 120.570 -0.198 0.000 2.312 214 I HA 0.266 4.436 4.170 -0.001 0.000 0.291 214 I C -0.078 175.999 176.117 -0.066 0.000 1.031 214 I CA -0.321 60.923 61.300 -0.093 0.000 1.293 214 I CB 0.740 38.710 38.000 -0.049 0.000 1.403 214 I HN 0.389 nan 8.210 nan 0.000 0.484 215 I N 6.532 127.090 120.570 -0.019 0.000 2.404 215 I HA 0.375 4.544 4.170 -0.001 0.000 0.293 215 I C 0.403 176.541 176.117 0.034 0.000 0.992 215 I CA -0.701 60.626 61.300 0.044 0.000 1.149 215 I CB 1.691 39.809 38.000 0.198 0.000 1.315 215 I HN 0.515 nan 8.210 nan 0.000 0.446 216 R N 5.887 126.408 120.500 0.035 0.000 2.215 216 R HA 0.508 4.847 4.340 -0.001 0.000 0.336 216 R C -1.113 175.210 176.300 0.038 0.000 0.996 216 R CA -0.695 55.415 56.100 0.018 0.000 0.847 216 R CB 0.785 31.092 30.300 0.011 0.000 1.127 216 R HN 0.384 nan 8.270 nan 0.000 0.465 217 L N 3.085 124.321 121.223 0.023 0.000 2.466 217 L HA 0.066 4.405 4.340 -0.001 0.000 0.257 217 L C 1.325 178.209 176.870 0.024 0.000 1.189 217 L CA 0.387 55.252 54.840 0.041 0.000 0.813 217 L CB 0.776 42.837 42.059 0.003 0.000 1.118 217 L HN 0.637 nan 8.230 nan 0.000 0.471 218 D N -0.522 119.897 120.400 0.032 0.000 2.221 218 D HA -0.151 4.488 4.640 -0.001 0.000 0.204 218 D C 1.947 178.252 176.300 0.008 0.000 0.982 218 D CA 1.560 55.572 54.000 0.020 0.000 0.857 218 D CB 0.026 40.840 40.800 0.023 0.000 0.934 218 D HN 0.685 nan 8.370 nan 0.000 0.475 219 S N -0.984 114.717 115.700 0.002 0.000 2.481 219 S HA 0.129 4.598 4.470 -0.001 0.000 0.231 219 S C 1.839 176.432 174.600 -0.013 0.000 0.996 219 S CA 1.050 59.246 58.200 -0.007 0.000 0.942 219 S CB 0.272 63.462 63.200 -0.015 0.000 0.768 219 S HN 0.345 nan 8.310 nan 0.000 0.520 220 G N 0.881 109.674 108.800 -0.013 0.000 2.213 220 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.226 220 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.226 220 G C -0.126 174.758 174.900 -0.027 0.000 0.992 220 G CA 0.092 45.183 45.100 -0.015 0.000 0.632 220 G HN 0.772 nan 8.290 nan 0.000 0.511 221 E N 0.612 120.787 120.200 -0.041 0.000 2.413 221 E HA 0.389 4.738 4.350 -0.001 0.000 0.263 221 E C -0.172 176.383 176.600 -0.074 0.000 1.015 221 E CA -0.136 56.225 56.400 -0.066 0.000 0.916 221 E CB 0.728 30.370 29.700 -0.096 0.000 0.947 221 E HN 0.186 nan 8.360 nan 0.000 0.440 222 V N 5.205 125.072 119.914 -0.078 0.000 2.384 222 V HA 0.320 4.439 4.120 -0.001 0.000 0.287 222 V C -0.171 175.858 176.094 -0.108 0.000 1.020 222 V CA -0.544 61.712 62.300 -0.073 0.000 0.850 222 V CB 1.482 33.277 31.823 -0.046 0.000 0.987 222 V HN 0.648 nan 8.190 nan 0.000 0.436 223 K N 3.856 124.179 120.400 -0.127 0.000 2.259 223 K HA 0.643 4.962 4.320 -0.001 0.000 0.249 223 K C -0.954 175.608 176.600 -0.064 0.000 0.942 223 K CA -0.932 55.260 56.287 -0.158 0.000 0.816 223 K CB 2.532 34.800 32.500 -0.387 0.000 1.155 223 K HN 0.511 nan 8.250 nan 0.000 0.428 224 K N 1.970 122.344 120.400 -0.044 0.000 2.425 224 K HA 0.297 4.617 4.320 -0.001 0.000 0.259 224 K C -0.819 175.794 176.600 0.021 0.000 0.978 224 K CA -0.696 55.578 56.287 -0.021 0.000 0.883 224 K CB 1.739 34.227 32.500 -0.019 0.000 1.110 224 K HN 0.192 nan 8.250 nan 0.000 0.436 225 V N 4.941 124.852 119.914 -0.005 0.000 2.498 225 V HA 0.098 4.217 4.120 -0.001 0.000 0.279 225 V C 1.315 177.534 176.094 0.207 0.000 1.048 225 V CA -0.407 61.934 62.300 0.067 0.000 0.967 225 V CB 0.952 32.746 31.823 -0.047 0.000 0.988 225 V HN 0.750 nan 8.190 nan 0.000 0.473 226 I N 3.983 124.749 120.570 0.327 0.000 2.867 226 I HA 0.164 4.333 4.170 -0.001 0.000 0.265 226 I C 0.322 176.812 176.117 0.622 0.000 1.162 226 I CA 1.294 62.848 61.300 0.424 0.000 1.471 226 I CB -0.306 37.860 38.000 0.278 0.000 1.123 226 I HN 0.807 nan 8.210 nan 0.000 0.440 227 Y N -0.151 120.402 120.300 0.422 0.000 2.765 227 Y HA 0.529 5.078 4.550 -0.001 0.000 0.350 227 Y C -0.584 175.465 175.900 0.247 0.000 1.196 227 Y CA -0.313 57.955 58.100 0.280 0.000 1.119 227 Y CB 0.456 38.972 38.460 0.093 0.000 1.368 227 Y HN 0.102 nan 8.280 nan 0.000 0.463 228 G N 2.004 110.311 108.800 -0.821 0.000 2.356 228 G HA2 0.299 4.259 3.960 -0.001 0.000 0.266 228 G HA3 0.299 4.259 3.960 -0.001 0.000 0.266 228 G C -2.337 172.376 174.900 -0.312 0.000 1.312 228 G CA -0.519 44.137 45.100 -0.739 0.000 0.922 228 G HN 0.677 nan 8.290 nan 0.000 0.480 229 D N 0.157 120.451 120.400 -0.177 0.000 2.381 229 D HA 0.557 5.196 4.640 -0.001 0.000 0.235 229 D C -0.145 176.133 176.300 -0.036 0.000 1.068 229 D CA -0.203 53.752 54.000 -0.076 0.000 0.832 229 D CB 2.223 42.979 40.800 -0.073 0.000 1.101 229 D HN 0.335 nan 8.370 nan 0.000 0.515 230 V N 1.464 121.394 119.914 0.027 0.000 2.581 230 V HA 0.696 4.815 4.120 -0.001 0.000 0.303 230 V C -0.174 175.933 176.094 0.022 0.000 1.041 230 V CA -0.629 61.694 62.300 0.038 0.000 0.907 230 V CB 1.921 33.836 31.823 0.154 0.000 0.994 230 V HN 0.547 nan 8.190 nan 0.000 0.442 231 S N 4.449 120.143 115.700 -0.011 0.000 2.594 231 S HA 0.644 5.114 4.470 -0.001 0.000 0.296 231 S C -0.944 173.640 174.600 -0.026 0.000 1.124 231 S CA -0.626 57.563 58.200 -0.019 0.000 1.011 231 S CB 0.914 64.091 63.200 -0.038 0.000 1.016 231 S HN 0.571 nan 8.310 nan 0.000 0.485 232 L N 5.229 126.427 121.223 -0.041 0.000 2.361 232 L HA 0.441 4.780 4.340 -0.001 0.000 0.278 232 L C 1.587 178.386 176.870 -0.118 0.000 1.113 232 L CA -0.654 54.136 54.840 -0.084 0.000 0.849 232 L CB 0.442 42.398 42.059 -0.173 0.000 1.155 232 L HN 0.605 nan 8.230 nan 0.000 0.452 233 R N 2.559 123.035 120.500 -0.039 0.000 2.240 233 R HA -0.034 4.306 4.340 -0.001 0.000 0.203 233 R C 1.254 177.583 176.300 0.047 0.000 1.011 233 R CA 0.799 56.901 56.100 0.004 0.000 1.007 233 R CB -0.130 30.200 30.300 0.049 0.000 0.911 233 R HN 0.763 nan 8.270 nan 0.000 0.468 234 F N -1.420 118.480 119.950 -0.083 0.000 2.711 234 F HA 0.271 4.797 4.527 -0.001 0.000 0.296 234 F C 0.654 176.358 175.800 -0.161 0.000 1.096 234 F CA -0.818 57.126 58.000 -0.093 0.000 1.280 234 F CB -0.447 38.516 39.000 -0.063 0.000 1.060 234 F HN -0.158 nan 8.300 nan 0.000 0.608 235 L N 0.000 120.417 121.223 -1.344 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.193 54.840 -1.079 0.000 0.813 235 L CB 0.000 41.254 42.059 -1.341 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502