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 3co8_1_A DATA FIRST_RESID 2 DATA SEQUENCE LEAIHRSTRI EFSKSSLAYN VQYTKQVSGA KTLWLAVKSN AYGHGLLQVS DATA SEQUENCE KIARECGVDG LAVSVLDEGI AIRQAGIDDF ILILGPIDVK YAPIASKYHF DATA SEQUENCE LTTVSSLDWL KSADKILGKE KLSVNLAVDT GXNRIGVRSK KDLKDEIEFL DATA SEQUENCE QEHSDHFSYD GIFTHFAXXX XXXXXXFQRQ KNRWYELIDG LIXPRYVHVX DATA SEQUENCE NSGAAXYHSK ELPGCNSIAR VGTVVYGVEP SEGVLGPIDK LKPVFELKSA DATA SEQUENCE LTFVKKIPAG EGISYGSKFV TSRDTWIGTL PIGYGDGWLA EYQDFQLLID DATA SEQUENCE GQKCRQVGQI AXDQXXVALP HEYPIGTEVT LIGKSGKYEN TLYDLHKHSG DATA SEQUENCE VPPWKITVAF SDRLKRXVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.874 176.870 0.007 0.000 1.165 2 L CA 0.000 54.844 54.840 0.007 0.000 0.813 2 L CB 0.000 42.062 42.059 0.005 0.000 0.961 3 E N 2.318 122.520 120.200 0.003 0.000 2.299 3 E HA 0.341 4.691 4.350 -0.000 0.000 0.272 3 E C 0.492 177.094 176.600 0.003 0.000 1.043 3 E CA 0.149 56.547 56.400 -0.002 0.000 0.895 3 E CB 1.188 30.881 29.700 -0.012 0.000 1.011 3 E HN 0.261 nan 8.360 nan 0.000 0.432 4 A N 6.278 129.100 122.820 0.003 0.000 3.037 4 A HA 0.123 4.443 4.320 -0.000 0.000 0.272 4 A C 1.115 178.698 177.584 -0.002 0.000 1.723 4 A CA -0.282 51.765 52.037 0.016 0.000 1.413 4 A CB -0.959 18.049 19.000 0.014 0.000 1.112 4 A HN 0.820 nan 8.150 nan 0.000 0.606 5 I N -2.250 118.301 120.570 -0.032 0.000 2.493 5 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 5 I C 1.420 177.426 176.117 -0.185 0.000 1.160 5 I CA 1.228 62.453 61.300 -0.125 0.000 1.445 5 I CB -0.394 37.490 38.000 -0.193 0.000 1.086 5 I HN 0.542 nan 8.210 nan 0.000 0.433 6 H N 1.505 120.570 119.070 -0.009 0.000 2.539 6 H HA 0.269 4.825 4.556 -0.000 0.000 0.267 6 H C 0.563 175.884 175.328 -0.011 0.000 0.982 6 H CA 0.071 56.114 56.048 -0.008 0.000 1.146 6 H CB 0.131 29.889 29.762 -0.007 0.000 1.382 6 H HN 0.392 nan 8.280 nan 0.000 0.577 7 R N 1.115 121.655 120.500 0.067 0.000 2.540 7 R HA 0.107 4.447 4.340 -0.000 0.000 0.287 7 R C 1.354 177.654 176.300 -0.001 0.000 0.980 7 R CA 0.147 56.264 56.100 0.029 0.000 0.966 7 R CB 1.051 31.360 30.300 0.015 0.000 1.106 7 R HN 0.098 nan 8.270 nan 0.000 0.480 8 S N 1.187 116.881 115.700 -0.010 0.000 2.383 8 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 8 S C 0.499 175.074 174.600 -0.042 0.000 1.026 8 S CA 0.785 58.970 58.200 -0.025 0.000 0.981 8 S CB -0.337 62.846 63.200 -0.028 0.000 0.818 8 S HN 0.677 nan 8.310 nan 0.000 0.472 9 T N 4.763 119.285 114.554 -0.053 0.000 2.750 9 T HA 0.199 4.549 4.350 -0.000 0.000 0.277 9 T C 0.164 174.822 174.700 -0.070 0.000 0.996 9 T CA 0.262 62.316 62.100 -0.077 0.000 1.195 9 T CB -0.405 68.412 68.868 -0.086 0.000 0.963 9 T HN 0.710 nan 8.240 nan 0.000 0.516 10 R N 2.151 122.607 120.500 -0.074 0.000 2.680 10 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 10 R C -1.666 174.614 176.300 -0.034 0.000 1.026 10 R CA -1.084 54.986 56.100 -0.050 0.000 0.889 10 R CB 1.322 31.609 30.300 -0.021 0.000 1.241 10 R HN 0.422 nan 8.270 nan 0.000 0.463 11 I N 1.691 122.255 120.570 -0.009 0.000 2.330 11 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 11 I C -0.225 175.989 176.117 0.160 0.000 1.001 11 I CA -0.457 60.892 61.300 0.082 0.000 1.193 11 I CB 1.786 39.774 38.000 -0.021 0.000 1.345 11 I HN 0.533 nan 8.210 nan 0.000 0.461 12 E N 6.570 126.902 120.200 0.221 0.000 2.063 12 E HA 0.211 4.560 4.350 -0.000 0.000 0.265 12 E C -0.996 175.775 176.600 0.285 0.000 0.919 12 E CA -0.563 55.955 56.400 0.196 0.000 0.756 12 E CB 1.324 31.090 29.700 0.109 0.000 1.120 12 E HN 0.343 nan 8.360 nan 0.000 0.414 13 F N 2.404 122.458 119.950 0.174 0.000 2.427 13 F HA 0.100 4.627 4.527 -0.000 0.000 0.352 13 F C 0.465 176.351 175.800 0.144 0.000 1.100 13 F CA -0.159 57.965 58.000 0.206 0.000 1.191 13 F CB 1.132 40.235 39.000 0.173 0.000 1.128 13 F HN 0.188 nan 8.300 nan 0.000 0.533 14 S N 6.411 121.892 115.700 -0.366 0.000 2.410 14 S HA 0.176 4.646 4.470 -0.000 0.000 0.304 14 S C 1.077 175.565 174.600 -0.187 0.000 1.095 14 S CA -0.673 57.409 58.200 -0.197 0.000 1.089 14 S CB 0.737 63.830 63.200 -0.178 0.000 0.968 14 S HN 0.940 nan 8.310 nan 0.000 0.480 15 K N 3.309 123.757 120.400 0.079 0.000 2.057 15 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 15 K C 2.125 178.776 176.600 0.086 0.000 1.050 15 K CA 1.839 58.225 56.287 0.166 0.000 0.935 15 K CB -0.359 32.239 32.500 0.162 0.000 0.715 15 K HN 0.769 nan 8.250 nan 0.000 0.439 16 S N -0.121 115.605 115.700 0.043 0.000 2.382 16 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 16 S C 2.046 176.674 174.600 0.046 0.000 1.027 16 S CA 1.567 59.793 58.200 0.042 0.000 0.991 16 S CB -0.219 62.993 63.200 0.019 0.000 0.823 16 S HN 0.195 nan 8.310 nan 0.000 0.469 17 S N 1.795 117.485 115.700 -0.017 0.000 2.387 17 S HA 0.106 4.576 4.470 -0.000 0.000 0.226 17 S C 1.709 176.330 174.600 0.035 0.000 1.026 17 S CA 0.976 59.165 58.200 -0.018 0.000 0.972 17 S CB -0.552 62.584 63.200 -0.108 0.000 0.814 17 S HN 0.437 nan 8.310 nan 0.000 0.477 18 L N 2.021 123.244 121.223 0.000 0.000 2.017 18 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 18 L C 2.351 179.267 176.870 0.077 0.000 1.073 18 L CA 1.855 56.731 54.840 0.061 0.000 0.745 18 L CB -0.939 41.241 42.059 0.203 0.000 0.894 18 L HN 0.244 nan 8.230 nan 0.000 0.432 19 A N -1.453 121.422 122.820 0.093 0.000 1.902 19 A HA -0.294 4.025 4.320 -0.000 0.000 0.217 19 A C 2.299 179.933 177.584 0.083 0.000 1.181 19 A CA 1.882 53.966 52.037 0.079 0.000 0.623 19 A CB -1.205 17.845 19.000 0.083 0.000 0.818 19 A HN 0.640 nan 8.150 nan 0.000 0.443 20 Y N 1.421 121.726 120.300 0.008 0.000 2.145 20 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 20 Y C 2.186 178.110 175.900 0.041 0.000 1.145 20 Y CA 2.170 60.279 58.100 0.014 0.000 1.148 20 Y CB -0.184 38.267 38.460 -0.016 0.000 0.981 20 Y HN 0.340 nan 8.280 nan 0.000 0.507 21 N N -0.254 118.526 118.700 0.133 0.000 2.244 21 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 21 N C 1.945 177.469 175.510 0.023 0.000 1.016 21 N CA 1.510 54.615 53.050 0.091 0.000 0.866 21 N CB -0.594 37.947 38.487 0.089 0.000 0.980 21 N HN 0.300 nan 8.380 nan 0.000 0.430 22 V N 1.402 121.306 119.914 -0.017 0.000 2.307 22 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 22 V C 2.573 178.626 176.094 -0.069 0.000 1.045 22 V CA 1.582 63.853 62.300 -0.048 0.000 1.024 22 V CB -0.593 31.208 31.823 -0.036 0.000 0.651 22 V HN 0.351 nan 8.190 nan 0.000 0.449 23 Q N -0.977 118.772 119.800 -0.086 0.000 2.084 23 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 23 Q C 2.265 178.181 176.000 -0.140 0.000 0.978 23 Q CA 2.252 57.984 55.803 -0.118 0.000 0.844 23 Q CB -0.277 28.378 28.738 -0.139 0.000 0.898 23 Q HN 0.750 nan 8.270 nan 0.000 0.426 24 Y N 0.866 120.975 120.300 -0.318 0.000 2.200 24 Y HA -0.168 4.381 4.550 -0.000 0.000 0.290 24 Y C 2.186 177.984 175.900 -0.170 0.000 1.137 24 Y CA 2.082 60.010 58.100 -0.287 0.000 1.163 24 Y CB -0.426 37.825 38.460 -0.349 0.000 0.988 24 Y HN 0.081 nan 8.280 nan 0.000 0.518 25 T N 0.588 115.056 114.554 -0.143 0.000 2.746 25 T HA -0.157 4.192 4.350 -0.000 0.000 0.267 25 T C 1.809 176.377 174.700 -0.220 0.000 1.039 25 T CA 1.713 63.695 62.100 -0.197 0.000 1.142 25 T CB -0.153 68.656 68.868 -0.100 0.000 0.866 25 T HN 0.289 nan 8.240 nan 0.000 0.444 26 K N 0.756 121.052 120.400 -0.175 0.000 2.097 26 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 26 K C 2.581 179.078 176.600 -0.172 0.000 1.049 26 K CA 0.870 57.064 56.287 -0.155 0.000 0.933 26 K CB -0.124 32.303 32.500 -0.121 0.000 0.717 26 K HN 0.262 nan 8.250 nan 0.000 0.442 27 Q N 1.106 120.782 119.800 -0.208 0.000 2.016 27 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 27 Q C 2.107 177.963 176.000 -0.241 0.000 0.978 27 Q CA 1.555 57.235 55.803 -0.204 0.000 0.833 27 Q CB -0.087 28.528 28.738 -0.205 0.000 0.895 27 Q HN 0.106 nan 8.270 nan 0.000 0.427 28 V N 1.510 121.199 119.914 -0.375 0.000 2.295 28 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 28 V C 2.606 178.560 176.094 -0.234 0.000 1.049 28 V CA 2.109 64.196 62.300 -0.355 0.000 1.024 28 V CB -0.863 30.632 31.823 -0.546 0.000 0.648 28 V HN 0.527 nan 8.190 nan 0.000 0.447 29 S N -0.163 115.404 115.700 -0.221 0.000 2.414 29 S HA 0.143 4.613 4.470 -0.000 0.000 0.227 29 S C 1.807 176.339 174.600 -0.113 0.000 1.022 29 S CA 1.109 59.215 58.200 -0.157 0.000 0.958 29 S CB 0.282 63.392 63.200 -0.150 0.000 0.797 29 S HN 1.249 nan 8.310 nan 0.000 0.493 30 G N 0.983 109.711 108.800 -0.119 0.000 2.176 30 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.253 30 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.253 30 G C 0.225 175.075 174.900 -0.083 0.000 0.979 30 G CA 0.018 45.065 45.100 -0.088 0.000 0.641 30 G HN 1.335 nan 8.290 nan 0.000 0.530 31 A N 0.038 122.797 122.820 -0.102 0.000 2.450 31 A HA 0.643 4.963 4.320 -0.000 0.000 0.255 31 A C 1.198 178.713 177.584 -0.115 0.000 1.096 31 A CA 0.968 52.937 52.037 -0.112 0.000 0.778 31 A CB 0.325 19.242 19.000 -0.140 0.000 1.031 31 A HN 0.380 nan 8.150 nan 0.000 0.494 32 K N 0.746 121.080 120.400 -0.110 0.000 2.379 32 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 32 K C -0.255 176.274 176.600 -0.119 0.000 1.031 32 K CA 0.745 56.974 56.287 -0.097 0.000 1.037 32 K CB 0.371 32.828 32.500 -0.072 0.000 0.824 32 K HN 0.677 nan 8.250 nan 0.000 0.516 33 T N 1.343 115.788 114.554 -0.182 0.000 2.824 33 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 33 T C -1.245 173.260 174.700 -0.325 0.000 0.993 33 T CA -0.580 61.368 62.100 -0.254 0.000 0.967 33 T CB 1.819 70.469 68.868 -0.364 0.000 0.960 33 T HN -0.001 nan 8.240 nan 0.000 0.441 34 L N 3.351 124.442 121.223 -0.221 0.000 2.381 34 L HA 0.690 5.030 4.340 -0.000 0.000 0.274 34 L C -1.715 175.177 176.870 0.038 0.000 0.988 34 L CA -0.597 54.148 54.840 -0.158 0.000 0.824 34 L CB 1.121 43.124 42.059 -0.094 0.000 1.263 34 L HN 0.593 nan 8.230 nan 0.000 0.410 35 W N 6.173 127.392 121.300 -0.135 0.000 2.417 35 W HA 0.413 5.073 4.660 -0.000 0.000 0.315 35 W C -0.708 175.733 176.519 -0.130 0.000 1.045 35 W CA -1.292 55.974 57.345 -0.131 0.000 1.221 35 W CB 1.568 30.930 29.460 -0.164 0.000 1.309 35 W HN 0.218 nan 8.180 nan 0.000 0.453 36 L N 3.820 125.089 121.223 0.077 0.000 2.276 36 L HA 0.664 5.004 4.340 -0.000 0.000 0.286 36 L C 0.358 177.206 176.870 -0.038 0.000 1.061 36 L CA -0.309 54.499 54.840 -0.054 0.000 0.807 36 L CB 0.764 42.755 42.059 -0.113 0.000 1.177 36 L HN 0.459 nan 8.230 nan 0.000 0.429 37 A N 5.041 127.834 122.820 -0.045 0.000 2.395 37 A HA 0.454 4.774 4.320 -0.000 0.000 0.286 37 A C 0.612 178.265 177.584 0.116 0.000 1.193 37 A CA 0.090 52.156 52.037 0.048 0.000 0.852 37 A CB -0.145 18.937 19.000 0.137 0.000 1.118 37 A HN 1.157 nan 8.150 nan 0.000 0.524 38 V N 1.193 121.174 119.914 0.112 0.000 3.121 38 V HA 0.183 4.303 4.120 -0.000 0.000 0.344 38 V C 0.625 176.807 176.094 0.147 0.000 1.390 38 V CA -0.283 62.106 62.300 0.149 0.000 1.177 38 V CB -1.246 30.608 31.823 0.053 0.000 1.163 38 V HN 0.831 nan 8.190 nan 0.000 0.484 39 K N 0.075 120.591 120.400 0.194 0.000 2.276 39 K HA 0.286 4.606 4.320 -0.000 0.000 0.259 39 K C 0.348 177.015 176.600 0.112 0.000 1.001 39 K CA 0.671 57.021 56.287 0.106 0.000 0.927 39 K CB 0.522 33.063 32.500 0.069 0.000 0.969 39 K HN 0.313 nan 8.250 nan 0.000 0.490 40 S N 1.194 116.905 115.700 0.019 0.000 3.608 40 S HA -0.185 4.284 4.470 -0.000 0.000 0.382 40 S C -0.098 174.505 174.600 0.005 0.000 0.945 40 S CA 1.023 59.215 58.200 -0.014 0.000 1.256 40 S CB -1.792 61.367 63.200 -0.070 0.000 0.913 40 S HN 1.026 nan 8.310 nan 0.000 0.518 41 N N -0.308 118.396 118.700 0.007 0.000 2.740 41 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 41 N C 0.415 175.939 175.510 0.023 0.000 1.062 41 N CA 1.835 54.884 53.050 -0.001 0.000 0.704 41 N CB -1.602 36.874 38.487 -0.019 0.000 0.968 41 N HN 2.081 nan 8.380 nan 0.000 0.547 42 A N -0.079 122.792 122.820 0.084 0.000 2.739 42 A HA -0.208 4.112 4.320 -0.000 0.000 0.296 42 A C 0.702 178.359 177.584 0.121 0.000 1.488 42 A CA 1.326 53.445 52.037 0.136 0.000 0.746 42 A CB -2.327 16.715 19.000 0.070 0.000 1.047 42 A HN 1.330 nan 8.150 nan 0.000 0.477 43 Y N -3.152 117.087 120.300 -0.103 0.000 4.079 43 Y HA -0.151 4.399 4.550 -0.000 0.000 0.223 43 Y C 2.080 177.812 175.900 -0.279 0.000 1.155 43 Y CA 2.031 60.043 58.100 -0.147 0.000 1.805 43 Y CB -1.742 36.592 38.460 -0.210 0.000 1.571 43 Y HN 2.431 nan 8.280 nan 0.000 0.654 44 G N -1.765 106.974 108.800 -0.101 0.000 2.176 44 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.253 44 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.253 44 G C 0.613 175.356 174.900 -0.261 0.000 0.979 44 G CA 0.522 45.505 45.100 -0.196 0.000 0.641 44 G HN 0.628 nan 8.290 nan 0.000 0.530 45 H N 0.351 119.328 119.070 -0.155 0.000 2.548 45 H HA 0.443 4.999 4.556 -0.000 0.000 0.268 45 H C 1.615 176.841 175.328 -0.169 0.000 0.975 45 H CA 1.559 57.518 56.048 -0.148 0.000 1.195 45 H CB 0.477 30.168 29.762 -0.119 0.000 1.397 45 H HN 1.487 nan 8.280 nan 0.000 0.572 46 G N 0.330 109.103 108.800 -0.045 0.000 3.199 46 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.680 46 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.680 46 G C 0.301 175.154 174.900 -0.078 0.000 1.197 46 G CA -0.126 44.933 45.100 -0.069 0.000 1.143 46 G HN 0.247 nan 8.290 nan 0.000 0.492 47 L N 2.789 123.984 121.223 -0.048 0.000 1.978 47 L HA -0.053 4.286 4.340 -0.000 0.000 0.218 47 L C 2.762 179.596 176.870 -0.061 0.000 1.075 47 L CA 2.793 57.607 54.840 -0.043 0.000 0.767 47 L CB -0.482 41.553 42.059 -0.039 0.000 0.890 47 L HN 0.687 nan 8.230 nan 0.000 0.434 48 L N -1.056 120.130 121.223 -0.060 0.000 2.156 48 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 48 L C 2.621 179.449 176.870 -0.070 0.000 1.095 48 L CA 1.474 56.279 54.840 -0.058 0.000 0.770 48 L CB -0.728 41.304 42.059 -0.045 0.000 0.914 48 L HN 0.544 nan 8.230 nan 0.000 0.439 49 Q N 0.513 120.257 119.800 -0.094 0.000 2.050 49 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 49 Q C 2.142 178.027 176.000 -0.192 0.000 0.980 49 Q CA 2.035 57.763 55.803 -0.125 0.000 0.840 49 Q CB -0.038 28.616 28.738 -0.140 0.000 0.898 49 Q HN 0.291 nan 8.270 nan 0.000 0.424 50 V N 0.564 120.326 119.914 -0.254 0.000 2.379 50 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 50 V C 2.325 178.352 176.094 -0.112 0.000 1.044 50 V CA 1.710 63.842 62.300 -0.280 0.000 1.036 50 V CB -0.350 31.320 31.823 -0.256 0.000 0.664 50 V HN 0.370 nan 8.190 nan 0.000 0.453 51 S N -0.457 115.197 115.700 -0.078 0.000 2.382 51 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 51 S C 2.010 176.592 174.600 -0.030 0.000 1.027 51 S CA 1.687 59.859 58.200 -0.046 0.000 0.991 51 S CB -0.270 62.901 63.200 -0.048 0.000 0.823 51 S HN 0.580 nan 8.310 nan 0.000 0.469 52 K N 1.283 121.663 120.400 -0.034 0.000 2.097 52 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 52 K C 1.781 178.382 176.600 0.002 0.000 1.049 52 K CA 1.401 57.679 56.287 -0.014 0.000 0.933 52 K CB -0.173 32.317 32.500 -0.017 0.000 0.717 52 K HN 0.585 nan 8.250 nan 0.000 0.442 53 I N -3.416 117.156 120.570 0.002 0.000 3.883 53 I HA 0.259 4.428 4.170 -0.000 0.000 0.326 53 I C 1.785 177.929 176.117 0.044 0.000 1.283 53 I CA 0.118 61.439 61.300 0.035 0.000 1.161 53 I CB 0.302 38.343 38.000 0.068 0.000 1.012 53 I HN -0.081 nan 8.210 nan 0.000 0.421 54 A N 2.394 125.228 122.820 0.023 0.000 1.873 54 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 54 A C 2.599 180.202 177.584 0.031 0.000 1.193 54 A CA 2.151 54.203 52.037 0.025 0.000 0.629 54 A CB -0.735 18.269 19.000 0.006 0.000 0.826 54 A HN 0.531 nan 8.150 nan 0.000 0.447 55 R N -0.521 119.998 120.500 0.031 0.000 2.115 55 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 55 R C 2.119 178.439 176.300 0.034 0.000 1.111 55 R CA 1.602 57.722 56.100 0.034 0.000 0.976 55 R CB -0.243 30.079 30.300 0.037 0.000 0.870 55 R HN 0.733 nan 8.270 nan 0.000 0.445 56 E N -0.574 119.648 120.200 0.037 0.000 2.268 56 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 56 E C 0.826 177.452 176.600 0.044 0.000 0.995 56 E CA 0.816 57.239 56.400 0.039 0.000 0.836 56 E CB 0.118 29.843 29.700 0.043 0.000 0.763 56 E HN 0.404 nan 8.360 nan 0.000 0.491 57 C N -0.004 119.325 119.300 0.049 0.000 2.673 57 C HA 0.324 4.784 4.460 -0.000 0.000 0.274 57 C C 1.433 176.442 174.990 0.032 0.000 1.276 57 C CA 0.423 59.473 59.018 0.053 0.000 1.701 57 C CB -0.678 27.109 27.740 0.078 0.000 1.836 57 C HN 0.701 nan 8.230 nan 0.000 0.596 58 G N 0.398 109.213 108.800 0.024 0.000 2.157 58 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.239 58 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.239 58 G C 0.086 174.991 174.900 0.008 0.000 0.982 58 G CA 0.209 45.315 45.100 0.010 0.000 0.650 58 G HN 0.361 nan 8.290 nan 0.000 0.527 59 V N 1.627 121.552 119.914 0.018 0.000 2.555 59 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 59 V C 1.077 177.207 176.094 0.059 0.000 1.044 59 V CA 0.452 62.770 62.300 0.030 0.000 1.026 59 V CB 1.443 33.278 31.823 0.020 0.000 0.981 59 V HN 0.301 nan 8.190 nan 0.000 0.480 60 D N 3.224 123.686 120.400 0.102 0.000 2.354 60 D HA 0.209 4.849 4.640 -0.000 0.000 0.209 60 D C 0.739 177.149 176.300 0.183 0.000 1.015 60 D CA 0.898 54.975 54.000 0.129 0.000 0.867 60 D CB 1.135 41.994 40.800 0.100 0.000 0.933 60 D HN 0.727 nan 8.370 nan 0.000 0.520 61 G N 0.133 109.061 108.800 0.213 0.000 2.632 61 G HA2 0.491 4.451 3.960 -0.000 0.000 0.292 61 G HA3 0.491 4.451 3.960 -0.000 0.000 0.292 61 G C -1.737 173.132 174.900 -0.051 0.000 1.465 61 G CA -0.761 44.361 45.100 0.037 0.000 0.824 61 G HN -0.006 nan 8.290 nan 0.000 0.509 62 L N 0.940 122.078 121.223 -0.142 0.000 2.296 62 L HA 0.721 5.061 4.340 -0.000 0.000 0.286 62 L C 0.497 177.217 176.870 -0.250 0.000 1.023 62 L CA -0.941 53.811 54.840 -0.148 0.000 0.812 62 L CB 2.029 44.016 42.059 -0.121 0.000 1.223 62 L HN 0.709 nan 8.230 nan 0.000 0.421 63 A N 4.026 126.740 122.820 -0.177 0.000 2.258 63 A HA 0.701 5.021 4.320 -0.000 0.000 0.316 63 A C -0.270 177.221 177.584 -0.156 0.000 1.279 63 A CA -0.531 51.385 52.037 -0.203 0.000 0.876 63 A CB 0.950 19.879 19.000 -0.117 0.000 1.170 63 A HN 0.535 nan 8.150 nan 0.000 0.520 64 V N 0.650 120.430 119.914 -0.223 0.000 3.096 64 V HA 0.704 4.824 4.120 -0.000 0.000 0.319 64 V C 0.715 176.709 176.094 -0.167 0.000 1.103 64 V CA -0.013 62.176 62.300 -0.185 0.000 1.016 64 V CB 1.534 33.200 31.823 -0.262 0.000 1.090 64 V HN 0.650 nan 8.190 nan 0.000 0.449 65 S N 0.731 116.359 115.700 -0.120 0.000 2.460 65 S HA 0.252 4.722 4.470 -0.000 0.000 0.226 65 S C 0.570 175.113 174.600 -0.094 0.000 1.057 65 S CA 0.854 58.998 58.200 -0.093 0.000 0.948 65 S CB 0.391 63.557 63.200 -0.056 0.000 0.822 65 S HN 1.241 nan 8.310 nan 0.000 0.512 66 V N -0.311 119.540 119.914 -0.104 0.000 3.019 66 V HA 0.583 4.702 4.120 -0.000 0.000 0.317 66 V C 1.027 177.036 176.094 -0.142 0.000 1.094 66 V CA -0.865 61.385 62.300 -0.084 0.000 1.000 66 V CB 1.270 33.067 31.823 -0.042 0.000 1.060 66 V HN 0.175 nan 8.190 nan 0.000 0.443 67 L N 0.822 121.992 121.223 -0.088 0.000 2.042 67 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 67 L C 2.104 178.893 176.870 -0.134 0.000 1.076 67 L CA 2.281 57.062 54.840 -0.100 0.000 0.749 67 L CB -0.769 41.298 42.059 0.014 0.000 0.893 67 L HN 0.901 nan 8.230 nan 0.000 0.432 68 D N -0.380 119.956 120.400 -0.107 0.000 2.182 68 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 68 D C 2.069 178.293 176.300 -0.127 0.000 0.986 68 D CA 1.435 55.373 54.000 -0.104 0.000 0.847 68 D CB 0.050 40.806 40.800 -0.074 0.000 0.942 68 D HN 0.573 nan 8.370 nan 0.000 0.467 69 E N -0.027 120.083 120.200 -0.149 0.000 2.106 69 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 69 E C 2.184 178.650 176.600 -0.223 0.000 0.984 69 E CA 0.871 57.177 56.400 -0.158 0.000 0.806 69 E CB -0.142 29.471 29.700 -0.144 0.000 0.750 69 E HN 0.242 nan 8.360 nan 0.000 0.458 70 G N 1.237 109.819 108.800 -0.363 0.000 2.408 70 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 70 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 70 G C 1.593 176.359 174.900 -0.225 0.000 1.150 70 G CA 0.379 45.147 45.100 -0.554 0.000 0.776 70 G HN 0.106 nan 8.290 nan 0.000 0.542 71 I N 1.340 121.801 120.570 -0.181 0.000 2.315 71 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 71 I C 3.262 179.257 176.117 -0.204 0.000 1.117 71 I CA 0.841 61.974 61.300 -0.279 0.000 1.404 71 I CB -0.203 37.679 38.000 -0.197 0.000 1.071 71 I HN 0.239 nan 8.210 nan 0.000 0.419 72 A N 1.217 123.953 122.820 -0.140 0.000 1.902 72 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 72 A C 2.288 179.820 177.584 -0.087 0.000 1.181 72 A CA 1.486 53.465 52.037 -0.097 0.000 0.623 72 A CB -0.742 18.208 19.000 -0.084 0.000 0.818 72 A HN 0.378 nan 8.150 nan 0.000 0.443 73 I N -1.160 119.350 120.570 -0.100 0.000 2.252 73 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 73 I C 2.730 178.816 176.117 -0.052 0.000 1.102 73 I CA 0.938 62.194 61.300 -0.074 0.000 1.385 73 I CB -0.309 37.639 38.000 -0.087 0.000 1.064 73 I HN 0.210 nan 8.210 nan 0.000 0.414 74 R N 0.767 121.221 120.500 -0.077 0.000 2.081 74 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 74 R C 2.111 178.398 176.300 -0.022 0.000 1.131 74 R CA 1.300 57.364 56.100 -0.060 0.000 0.960 74 R CB -0.611 29.558 30.300 -0.218 0.000 0.856 74 R HN 0.533 nan 8.270 nan 0.000 0.436 75 Q N -0.361 119.412 119.800 -0.046 0.000 2.364 75 Q HA 0.034 4.374 4.340 -0.000 0.000 0.207 75 Q C 1.497 177.496 176.000 -0.003 0.000 0.970 75 Q CA 1.008 56.809 55.803 -0.005 0.000 0.888 75 Q CB 0.155 28.885 28.738 -0.012 0.000 0.951 75 Q HN 0.271 nan 8.270 nan 0.000 0.469 76 A N -0.171 122.641 122.820 -0.014 0.000 2.251 76 A HA 0.315 4.635 4.320 -0.000 0.000 0.209 76 A C 1.425 179.010 177.584 0.001 0.000 1.187 76 A CA 0.687 52.718 52.037 -0.010 0.000 0.823 76 A CB -0.135 18.852 19.000 -0.021 0.000 0.846 76 A HN 0.411 nan 8.150 nan 0.000 0.486 77 G N -0.847 107.959 108.800 0.010 0.000 2.141 77 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 77 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 77 G C 0.026 174.940 174.900 0.023 0.000 0.982 77 G CA 0.209 45.321 45.100 0.021 0.000 0.662 77 G HN 0.470 nan 8.290 nan 0.000 0.527 78 I N 1.308 121.888 120.570 0.017 0.000 2.312 78 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 78 I C 0.235 176.374 176.117 0.038 0.000 1.031 78 I CA -0.545 60.767 61.300 0.020 0.000 1.293 78 I CB 1.117 39.119 38.000 0.004 0.000 1.403 78 I HN -0.091 nan 8.210 nan 0.000 0.484 79 D N 4.237 124.667 120.400 0.049 0.000 2.342 79 D HA 0.076 4.716 4.640 -0.000 0.000 0.221 79 D C 0.007 176.354 176.300 0.077 0.000 1.101 79 D CA 0.048 54.090 54.000 0.070 0.000 0.837 79 D CB 0.037 40.879 40.800 0.069 0.000 0.938 79 D HN 0.477 nan 8.370 nan 0.000 0.508 80 D N 0.303 120.741 120.400 0.063 0.000 2.378 80 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 80 D C 0.095 176.448 176.300 0.088 0.000 1.180 80 D CA -0.100 53.946 54.000 0.076 0.000 0.895 80 D CB 0.541 41.368 40.800 0.044 0.000 1.192 80 D HN -0.016 nan 8.370 nan 0.000 0.438 81 F N 1.230 121.151 119.950 -0.049 0.000 2.578 81 F HA 0.228 4.755 4.527 -0.000 0.000 0.381 81 F C -0.160 175.517 175.800 -0.205 0.000 1.069 81 F CA 0.207 58.142 58.000 -0.109 0.000 1.231 81 F CB 0.059 38.960 39.000 -0.164 0.000 1.086 81 F HN 0.126 nan 8.300 nan 0.000 0.564 82 I N 7.553 127.726 120.570 -0.662 0.000 2.545 82 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 82 I C -1.133 174.519 176.117 -0.775 0.000 1.040 82 I CA -1.055 59.910 61.300 -0.559 0.000 1.068 82 I CB 1.957 39.779 38.000 -0.297 0.000 1.251 82 I HN 0.543 nan 8.210 nan 0.000 0.424 83 L N 4.731 125.536 121.223 -0.697 0.000 2.365 83 L HA 0.743 5.083 4.340 -0.000 0.000 0.273 83 L C -1.143 175.452 176.870 -0.459 0.000 1.000 83 L CA -0.679 53.805 54.840 -0.592 0.000 0.819 83 L CB 1.939 43.602 42.059 -0.661 0.000 1.284 83 L HN 0.413 nan 8.230 nan 0.000 0.418 84 I N 3.562 123.914 120.570 -0.363 0.000 2.321 84 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 84 I C 0.702 176.693 176.117 -0.210 0.000 0.998 84 I CA -0.333 60.792 61.300 -0.292 0.000 1.227 84 I CB 1.871 39.728 38.000 -0.238 0.000 1.368 84 I HN 0.776 nan 8.210 nan 0.000 0.466 85 L N 5.247 126.351 121.223 -0.198 0.000 2.307 85 L HA 0.200 4.540 4.340 -0.000 0.000 0.211 85 L C 1.418 178.281 176.870 -0.012 0.000 1.099 85 L CA 0.207 54.944 54.840 -0.172 0.000 0.816 85 L CB -0.155 41.778 42.059 -0.210 0.000 0.952 85 L HN 0.701 nan 8.230 nan 0.000 0.455 86 G N -0.164 108.616 108.800 -0.034 0.000 2.522 86 G HA2 0.442 4.402 3.960 -0.000 0.000 0.304 86 G HA3 0.442 4.402 3.960 -0.000 0.000 0.304 86 G C -2.585 172.312 174.900 -0.005 0.000 1.210 86 G CA -0.938 44.163 45.100 0.001 0.000 0.960 86 G HN -0.172 nan 8.290 nan 0.000 0.497 87 P HA 0.371 nan 4.420 nan 0.000 0.281 87 P C -0.399 176.947 177.300 0.077 0.000 1.249 87 P CA -0.207 62.885 63.100 -0.014 0.000 0.810 87 P CB 1.605 33.296 31.700 -0.014 0.000 1.008 88 I N -2.134 118.535 120.570 0.165 0.000 2.910 88 I HA 0.539 4.708 4.170 -0.000 0.000 0.310 88 I C -0.158 176.223 176.117 0.440 0.000 1.043 88 I CA -1.171 60.314 61.300 0.308 0.000 1.053 88 I CB 1.723 39.942 38.000 0.366 0.000 1.242 88 I HN 0.071 nan 8.210 nan 0.000 0.452 89 D N 2.656 123.256 120.400 0.333 0.000 2.390 89 D HA 0.008 4.648 4.640 -0.000 0.000 0.249 89 D C 0.988 177.323 176.300 0.060 0.000 1.144 89 D CA 0.186 54.253 54.000 0.111 0.000 0.880 89 D CB 2.029 42.708 40.800 -0.201 0.000 1.182 89 D HN 0.564 nan 8.370 nan 0.000 0.451 90 V N 5.386 125.222 119.914 -0.130 0.000 2.546 90 V HA -0.277 3.842 4.120 -0.000 0.000 0.254 90 V C 2.270 178.111 176.094 -0.423 0.000 1.076 90 V CA 2.504 64.426 62.300 -0.630 0.000 1.087 90 V CB -0.412 30.794 31.823 -1.028 0.000 0.674 90 V HN 0.688 nan 8.190 nan 0.000 0.470 91 K N -1.571 118.614 120.400 -0.358 0.000 2.362 91 K HA -0.158 4.162 4.320 -0.000 0.000 0.200 91 K C 1.421 177.942 176.600 -0.132 0.000 1.046 91 K CA 1.571 57.679 56.287 -0.299 0.000 0.952 91 K CB -0.396 31.887 32.500 -0.363 0.000 0.753 91 K HN 0.533 nan 8.250 nan 0.000 0.466 92 Y N 0.813 121.117 120.300 0.007 0.000 2.468 92 Y HA 0.354 4.904 4.550 -0.000 0.000 0.268 92 Y C 2.219 178.184 175.900 0.108 0.000 1.177 92 Y CA -0.845 57.297 58.100 0.070 0.000 1.265 92 Y CB -0.198 38.336 38.460 0.123 0.000 1.103 92 Y HN 0.157 nan 8.280 nan 0.000 0.522 93 A N 0.964 123.894 122.820 0.183 0.000 1.908 93 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 93 A C -0.130 177.536 177.584 0.136 0.000 1.181 93 A CA 1.510 53.668 52.037 0.202 0.000 0.627 93 A CB -1.455 17.564 19.000 0.031 0.000 0.818 93 A HN 0.256 nan 8.150 nan 0.000 0.445 94 P HA -0.052 nan 4.420 nan 0.000 0.219 94 P C 1.274 178.557 177.300 -0.029 0.000 1.150 94 P CA 0.697 63.791 63.100 -0.010 0.000 0.814 94 P CB -0.060 31.616 31.700 -0.040 0.000 0.787 95 I N -0.619 119.970 120.570 0.032 0.000 2.202 95 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 95 I C 2.290 178.414 176.117 0.011 0.000 1.091 95 I CA 1.414 62.709 61.300 -0.007 0.000 1.368 95 I CB -0.866 37.192 38.000 0.097 0.000 1.058 95 I HN -0.089 nan 8.210 nan 0.000 0.410 96 A N -0.242 122.670 122.820 0.153 0.000 1.933 96 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 96 A C 2.494 180.069 177.584 -0.015 0.000 1.175 96 A CA 2.172 54.334 52.037 0.210 0.000 0.628 96 A CB -0.682 18.553 19.000 0.393 0.000 0.814 96 A HN 0.387 nan 8.150 nan 0.000 0.444 97 S N -0.774 114.923 115.700 -0.005 0.000 2.387 97 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 97 S C 2.051 176.505 174.600 -0.244 0.000 1.026 97 S CA 1.325 59.498 58.200 -0.046 0.000 0.972 97 S CB -0.233 62.970 63.200 0.004 0.000 0.814 97 S HN 0.471 nan 8.310 nan 0.000 0.477 98 K N 0.274 120.464 120.400 -0.351 0.000 2.097 98 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 98 K C 1.358 177.428 176.600 -0.883 0.000 1.049 98 K CA 1.164 57.121 56.287 -0.550 0.000 0.933 98 K CB -0.545 31.619 32.500 -0.560 0.000 0.717 98 K HN 0.522 nan 8.250 nan 0.000 0.442 99 Y N 0.667 120.483 120.300 -0.807 0.000 2.490 99 Y HA 0.021 4.571 4.550 -0.000 0.000 0.281 99 Y C 0.038 175.372 175.900 -0.943 0.000 1.174 99 Y CA -0.030 57.459 58.100 -1.017 0.000 1.295 99 Y CB -0.468 37.082 38.460 -1.516 0.000 1.062 99 Y HN 0.215 nan 8.280 nan 0.000 0.522 100 H N -2.546 116.360 119.070 -0.274 0.000 2.791 100 H HA -0.193 4.362 4.556 -0.000 0.000 0.302 100 H C -0.691 174.599 175.328 -0.064 0.000 1.198 100 H CA 0.377 56.355 56.048 -0.116 0.000 1.145 100 H CB -2.508 27.226 29.762 -0.047 0.000 1.385 100 H HN 0.099 nan 8.280 nan 0.000 0.409 101 F N 0.666 120.609 119.950 -0.011 0.000 2.443 101 F HA 0.215 4.742 4.527 -0.000 0.000 0.353 101 F C 1.081 176.799 175.800 -0.136 0.000 1.101 101 F CA -1.104 56.811 58.000 -0.142 0.000 1.226 101 F CB 0.430 39.376 39.000 -0.090 0.000 1.140 101 F HN 0.059 nan 8.300 nan 0.000 0.557 102 L N 3.934 125.090 121.223 -0.111 0.000 2.342 102 L HA 0.311 4.651 4.340 -0.000 0.000 0.285 102 L C -0.073 176.784 176.870 -0.022 0.000 1.095 102 L CA 0.332 55.133 54.840 -0.066 0.000 0.843 102 L CB -0.359 41.570 42.059 -0.216 0.000 1.201 102 L HN 0.553 nan 8.230 nan 0.000 0.445 103 T N 3.459 118.068 114.554 0.092 0.000 2.767 103 T HA 0.285 4.635 4.350 -0.000 0.000 0.288 103 T C 0.272 174.978 174.700 0.009 0.000 0.963 103 T CA -0.340 61.800 62.100 0.067 0.000 1.019 103 T CB 0.622 69.592 68.868 0.170 0.000 0.923 103 T HN 0.624 nan 8.240 nan 0.000 0.468 104 T N 3.629 118.162 114.554 -0.035 0.000 2.834 104 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 104 T C 0.071 174.617 174.700 -0.255 0.000 0.966 104 T CA -0.296 61.798 62.100 -0.011 0.000 1.141 104 T CB 0.290 69.218 68.868 0.100 0.000 0.905 104 T HN 0.328 nan 8.240 nan 0.000 0.535 105 V N 3.292 123.042 119.914 -0.272 0.000 2.656 105 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 105 V C 0.599 176.519 176.094 -0.290 0.000 1.051 105 V CA -0.727 61.247 62.300 -0.543 0.000 0.893 105 V CB 2.110 33.613 31.823 -0.533 0.000 0.999 105 V HN 1.013 nan 8.190 nan 0.000 0.426 106 S N 0.555 116.075 115.700 -0.299 0.000 2.730 106 S HA 0.355 4.825 4.470 -0.000 0.000 0.244 106 S C 0.219 174.750 174.600 -0.116 0.000 1.022 106 S CA 0.201 58.299 58.200 -0.169 0.000 1.014 106 S CB 0.300 63.418 63.200 -0.136 0.000 0.963 106 S HN 1.101 nan 8.310 nan 0.000 0.540 107 S N 0.257 115.895 115.700 -0.102 0.000 2.547 107 S HA 0.591 5.060 4.470 -0.000 0.000 0.270 107 S C 0.046 174.608 174.600 -0.063 0.000 1.150 107 S CA -0.799 57.370 58.200 -0.051 0.000 0.850 107 S CB 1.181 64.384 63.200 0.005 0.000 1.118 107 S HN 0.147 nan 8.310 nan 0.000 0.461 108 L N 1.276 122.429 121.223 -0.117 0.000 2.156 108 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 108 L C 1.614 178.323 176.870 -0.268 0.000 1.095 108 L CA 1.989 56.687 54.840 -0.236 0.000 0.770 108 L CB -0.849 41.084 42.059 -0.209 0.000 0.914 108 L HN 0.837 nan 8.230 nan 0.000 0.439 109 D N -1.415 118.909 120.400 -0.127 0.000 2.178 109 D HA -0.239 4.401 4.640 -0.000 0.000 0.202 109 D C 1.762 178.035 176.300 -0.045 0.000 0.974 109 D CA 1.202 55.143 54.000 -0.098 0.000 0.841 109 D CB -0.298 40.475 40.800 -0.045 0.000 0.953 109 D HN 0.557 nan 8.370 nan 0.000 0.478 110 W N 1.466 122.671 121.300 -0.159 0.000 2.379 110 W HA -0.084 4.576 4.660 -0.000 0.000 0.307 110 W C 2.107 178.556 176.519 -0.116 0.000 1.200 110 W CA 0.910 58.193 57.345 -0.103 0.000 1.297 110 W CB -0.269 29.147 29.460 -0.074 0.000 1.140 110 W HN -0.123 nan 8.180 nan 0.000 0.507 111 L N 0.635 121.964 121.223 0.176 0.000 2.083 111 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 111 L C 2.451 179.227 176.870 -0.155 0.000 1.083 111 L CA 1.492 56.298 54.840 -0.056 0.000 0.752 111 L CB -0.819 40.936 42.059 -0.506 0.000 0.899 111 L HN -0.038 nan 8.230 nan 0.000 0.433 112 K N -0.562 119.598 120.400 -0.399 0.000 2.097 112 K HA -0.073 4.246 4.320 -0.000 0.000 0.205 112 K C 2.252 178.842 176.600 -0.017 0.000 1.050 112 K CA 1.347 57.503 56.287 -0.219 0.000 0.938 112 K CB -0.036 32.311 32.500 -0.255 0.000 0.718 112 K HN 0.187 nan 8.250 nan 0.000 0.442 113 S N 0.846 116.487 115.700 -0.099 0.000 2.414 113 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 113 S C 2.054 176.565 174.600 -0.148 0.000 1.022 113 S CA 0.935 59.053 58.200 -0.137 0.000 0.958 113 S CB 0.038 63.099 63.200 -0.231 0.000 0.797 113 S HN 0.383 nan 8.310 nan 0.000 0.493 114 A N 1.471 124.203 122.820 -0.148 0.000 1.968 114 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 114 A C 1.789 179.416 177.584 0.073 0.000 1.169 114 A CA 1.613 53.596 52.037 -0.090 0.000 0.638 114 A CB -0.647 18.349 19.000 -0.005 0.000 0.812 114 A HN 0.460 nan 8.150 nan 0.000 0.446 115 D N -0.484 120.113 120.400 0.328 0.000 2.218 115 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 115 D C 1.836 178.219 176.300 0.137 0.000 0.976 115 D CA 1.254 55.471 54.000 0.362 0.000 0.853 115 D CB -0.032 41.176 40.800 0.680 0.000 0.939 115 D HN 0.467 nan 8.370 nan 0.000 0.481 116 K N -0.486 119.956 120.400 0.071 0.000 2.296 116 K HA 0.066 4.386 4.320 -0.000 0.000 0.200 116 K C 1.574 178.133 176.600 -0.068 0.000 1.048 116 K CA 0.882 57.182 56.287 0.020 0.000 0.966 116 K CB 0.217 32.725 32.500 0.014 0.000 0.754 116 K HN 0.429 nan 8.250 nan 0.000 0.466 117 I N -3.182 117.309 120.570 -0.132 0.000 4.081 117 I HA 0.145 4.314 4.170 -0.000 0.000 0.333 117 I C 0.849 176.838 176.117 -0.212 0.000 1.413 117 I CA -0.075 61.133 61.300 -0.152 0.000 1.110 117 I CB 0.354 38.276 38.000 -0.129 0.000 1.082 117 I HN -0.124 nan 8.210 nan 0.000 0.402 118 L N 1.625 122.627 121.223 -0.368 0.000 2.607 118 L HA 0.459 4.799 4.340 -0.000 0.000 0.228 118 L C 1.799 178.431 176.870 -0.398 0.000 1.123 118 L CA 0.567 55.159 54.840 -0.414 0.000 0.890 118 L CB -0.277 41.496 42.059 -0.476 0.000 1.103 118 L HN 0.582 nan 8.230 nan 0.000 0.468 119 G N 0.821 109.407 108.800 -0.356 0.000 2.661 119 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.327 119 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.327 119 G C 0.976 175.885 174.900 0.015 0.000 1.320 119 G CA 0.545 45.573 45.100 -0.119 0.000 0.997 119 G HN 0.180 nan 8.290 nan 0.000 0.543 120 K N 1.751 122.160 120.400 0.014 0.000 2.418 120 K HA 0.130 4.450 4.320 -0.000 0.000 0.195 120 K C 0.960 177.580 176.600 0.034 0.000 1.035 120 K CA 0.387 56.698 56.287 0.040 0.000 1.003 120 K CB -0.037 32.473 32.500 0.016 0.000 0.793 120 K HN 0.548 nan 8.250 nan 0.000 0.494 121 E N 1.704 121.903 120.200 -0.002 0.000 2.366 121 E HA 0.031 4.381 4.350 -0.000 0.000 0.266 121 E C -0.406 176.200 176.600 0.011 0.000 1.015 121 E CA 0.237 56.633 56.400 -0.007 0.000 0.906 121 E CB 0.533 30.201 29.700 -0.053 0.000 0.979 121 E HN -0.017 nan 8.360 nan 0.000 0.443 122 K N 2.907 123.340 120.400 0.055 0.000 2.334 122 K HA 0.242 4.562 4.320 -0.000 0.000 0.265 122 K C -0.225 176.457 176.600 0.136 0.000 1.039 122 K CA -0.842 55.497 56.287 0.087 0.000 0.920 122 K CB 1.026 33.592 32.500 0.111 0.000 1.160 122 K HN 0.198 nan 8.250 nan 0.000 0.451 123 L N 2.491 123.811 121.223 0.161 0.000 2.360 123 L HA 0.120 4.459 4.340 -0.000 0.000 0.276 123 L C 0.057 177.140 176.870 0.355 0.000 1.121 123 L CA 0.401 55.406 54.840 0.276 0.000 0.845 123 L CB 1.379 43.675 42.059 0.395 0.000 1.143 123 L HN 0.486 nan 8.230 nan 0.000 0.452 124 S N 4.475 120.354 115.700 0.298 0.000 2.422 124 S HA 0.409 4.879 4.470 -0.000 0.000 0.283 124 S C -0.381 174.404 174.600 0.308 0.000 1.163 124 S CA -0.690 57.690 58.200 0.300 0.000 1.054 124 S CB -0.068 63.285 63.200 0.255 0.000 0.967 124 S HN 0.472 nan 8.310 nan 0.000 0.499 125 V N 5.794 125.915 119.914 0.346 0.000 2.481 125 V HA 0.419 4.538 4.120 -0.000 0.000 0.286 125 V C 0.136 176.421 176.094 0.318 0.000 1.042 125 V CA -0.905 61.574 62.300 0.299 0.000 0.928 125 V CB 1.535 33.527 31.823 0.282 0.000 0.986 125 V HN 0.871 nan 8.190 nan 0.000 0.462 126 N N 4.280 123.135 118.700 0.259 0.000 2.524 126 N HA 0.415 5.155 4.740 -0.000 0.000 0.261 126 N C -1.023 174.677 175.510 0.316 0.000 0.998 126 N CA -0.389 52.866 53.050 0.342 0.000 0.915 126 N CB 0.947 39.609 38.487 0.292 0.000 1.187 126 N HN 0.621 nan 8.380 nan 0.000 0.507 127 L N 2.358 123.785 121.223 0.340 0.000 2.315 127 L HA 0.494 4.834 4.340 -0.000 0.000 0.283 127 L C 0.595 177.521 176.870 0.094 0.000 1.089 127 L CA -0.816 54.138 54.840 0.189 0.000 0.833 127 L CB 0.812 42.979 42.059 0.179 0.000 1.170 127 L HN 0.545 nan 8.230 nan 0.000 0.442 128 A N 4.771 127.537 122.820 -0.089 0.000 2.366 128 A HA 0.581 4.901 4.320 -0.000 0.000 0.272 128 A C -0.262 177.104 177.584 -0.362 0.000 1.135 128 A CA -0.326 51.398 52.037 -0.521 0.000 0.804 128 A CB 0.629 19.394 19.000 -0.392 0.000 1.064 128 A HN 0.457 nan 8.150 nan 0.000 0.499 129 V N 3.155 122.808 119.914 -0.435 0.000 2.487 129 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 129 V C -0.614 175.355 176.094 -0.208 0.000 1.028 129 V CA -0.714 61.476 62.300 -0.184 0.000 0.860 129 V CB 1.814 33.669 31.823 0.052 0.000 0.991 129 V HN 0.935 nan 8.190 nan 0.000 0.427 130 D N 3.372 123.693 120.400 -0.132 0.000 2.347 130 D HA 0.241 4.880 4.640 -0.000 0.000 0.235 130 D C 0.962 177.230 176.300 -0.053 0.000 1.149 130 D CA -0.108 53.830 54.000 -0.103 0.000 0.850 130 D CB 1.629 42.382 40.800 -0.078 0.000 1.061 130 D HN 0.708 nan 8.370 nan 0.000 0.487 131 T N 0.775 115.299 114.554 -0.050 0.000 3.176 131 T HA 0.567 4.916 4.350 -0.000 0.000 0.263 131 T C 0.673 175.375 174.700 0.004 0.000 1.021 131 T CA -0.137 61.962 62.100 -0.001 0.000 0.905 131 T CB 0.198 69.084 68.868 0.030 0.000 1.057 131 T HN 0.382 nan 8.240 nan 0.000 0.558 135 R N 0.342 120.850 120.500 0.013 0.000 2.120 135 R HA 0.177 4.517 4.340 -0.000 0.000 0.234 135 R C 0.560 176.853 176.300 -0.011 0.000 1.123 135 R CA 1.341 57.447 56.100 0.009 0.000 0.975 135 R CB -0.498 29.817 30.300 0.024 0.000 0.866 135 R HN 0.631 nan 8.270 nan 0.000 0.446 136 I N -5.310 115.241 120.570 -0.032 0.000 3.264 136 I HA 0.797 4.967 4.170 -0.000 0.000 0.315 136 I C -0.179 175.871 176.117 -0.113 0.000 1.154 136 I CA -0.930 60.336 61.300 -0.057 0.000 0.962 136 I CB 2.344 40.318 38.000 -0.043 0.000 1.265 136 I HN 0.164 nan 8.210 nan 0.000 0.463 137 G N 1.328 110.055 108.800 -0.121 0.000 2.539 137 G HA2 0.232 4.192 3.960 -0.000 0.000 0.686 137 G HA3 0.232 4.192 3.960 -0.000 0.000 0.686 137 G C -0.847 173.989 174.900 -0.108 0.000 1.258 137 G CA -0.530 44.478 45.100 -0.154 0.000 0.846 137 G HN 1.599 nan 8.290 nan 0.000 0.647 138 V N -1.139 118.712 119.914 -0.105 0.000 2.686 138 V HA 0.655 4.774 4.120 -0.000 0.000 0.295 138 V C 1.289 177.344 176.094 -0.066 0.000 1.055 138 V CA 0.025 62.279 62.300 -0.077 0.000 1.050 138 V CB 1.332 33.110 31.823 -0.074 0.000 0.984 138 V HN 0.891 nan 8.190 nan 0.000 0.482 139 R N 2.088 122.558 120.500 -0.051 0.000 2.397 139 R HA 0.250 4.590 4.340 -0.000 0.000 0.241 139 R C 0.497 176.775 176.300 -0.035 0.000 0.914 139 R CA 0.555 56.631 56.100 -0.040 0.000 1.071 139 R CB 0.595 30.875 30.300 -0.032 0.000 1.116 139 R HN 0.902 nan 8.270 nan 0.000 0.524 140 S N -0.792 114.884 115.700 -0.040 0.000 2.599 140 S HA 0.366 4.836 4.470 -0.000 0.000 0.294 140 S C 0.459 175.032 174.600 -0.045 0.000 1.094 140 S CA -1.024 57.153 58.200 -0.037 0.000 0.931 140 S CB 2.827 66.008 63.200 -0.031 0.000 1.093 140 S HN -0.104 nan 8.310 nan 0.000 0.488 141 K N 0.952 121.326 120.400 -0.044 0.000 2.057 141 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 141 K C 2.036 178.610 176.600 -0.044 0.000 1.049 141 K CA 1.463 57.720 56.287 -0.050 0.000 0.931 141 K CB -0.239 32.235 32.500 -0.044 0.000 0.714 141 K HN 0.690 nan 8.250 nan 0.000 0.440 142 K N 1.162 121.542 120.400 -0.035 0.000 2.026 142 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 142 K C 1.411 177.991 176.600 -0.034 0.000 1.048 142 K CA 1.971 58.241 56.287 -0.029 0.000 0.929 142 K CB 0.021 32.508 32.500 -0.022 0.000 0.713 142 K HN 0.014 nan 8.250 nan 0.000 0.439 143 D N 0.825 121.201 120.400 -0.040 0.000 2.178 143 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 143 D C 1.832 178.097 176.300 -0.059 0.000 0.980 143 D CA 0.678 54.649 54.000 -0.048 0.000 0.842 143 D CB -0.085 40.686 40.800 -0.049 0.000 0.948 143 D HN 0.167 nan 8.370 nan 0.000 0.472 144 L N 1.129 122.316 121.223 -0.060 0.000 2.044 144 L HA -0.063 4.276 4.340 -0.000 0.000 0.205 144 L C 2.053 178.879 176.870 -0.073 0.000 1.075 144 L CA 1.711 56.510 54.840 -0.068 0.000 0.747 144 L CB -0.439 41.579 42.059 -0.068 0.000 0.903 144 L HN -0.172 nan 8.230 nan 0.000 0.435 145 K N -0.787 119.578 120.400 -0.058 0.000 2.097 145 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 145 K C 1.662 178.237 176.600 -0.041 0.000 1.049 145 K CA 1.758 58.016 56.287 -0.049 0.000 0.933 145 K CB -0.125 32.355 32.500 -0.033 0.000 0.717 145 K HN 0.348 nan 8.250 nan 0.000 0.442 146 D N 0.702 121.083 120.400 -0.031 0.000 2.178 146 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 146 D C 1.620 177.917 176.300 -0.004 0.000 0.974 146 D CA 1.046 55.042 54.000 -0.007 0.000 0.841 146 D CB 0.084 40.876 40.800 -0.014 0.000 0.953 146 D HN 0.393 nan 8.370 nan 0.000 0.478 147 E N 0.072 120.236 120.200 -0.060 0.000 2.072 147 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 147 E C 2.354 178.881 176.600 -0.122 0.000 0.982 147 E CA 0.281 56.626 56.400 -0.092 0.000 0.803 147 E CB 0.092 29.716 29.700 -0.128 0.000 0.755 147 E HN 0.274 nan 8.360 nan 0.000 0.453 148 I N 1.308 121.755 120.570 -0.206 0.000 2.226 148 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 148 I C 2.206 178.215 176.117 -0.180 0.000 1.100 148 I CA 1.300 62.375 61.300 -0.375 0.000 1.374 148 I CB -0.225 37.575 38.000 -0.332 0.000 1.057 148 I HN 0.102 nan 8.210 nan 0.000 0.413 149 E N 0.184 120.352 120.200 -0.052 0.000 2.150 149 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 149 E C 2.021 178.671 176.600 0.084 0.000 0.985 149 E CA 1.057 57.468 56.400 0.018 0.000 0.814 149 E CB -0.066 29.656 29.700 0.037 0.000 0.752 149 E HN 0.397 nan 8.360 nan 0.000 0.466 150 F N 1.028 120.963 119.950 -0.025 0.000 2.146 150 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 150 F C 1.830 177.690 175.800 0.101 0.000 1.096 150 F CA 1.120 59.134 58.000 0.024 0.000 1.275 150 F CB 0.043 38.959 39.000 -0.139 0.000 1.008 150 F HN -0.074 nan 8.300 nan 0.000 0.480 151 L N -0.273 121.021 121.223 0.118 0.000 2.046 151 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 151 L C 2.415 179.376 176.870 0.152 0.000 1.077 151 L CA 1.400 56.309 54.840 0.114 0.000 0.747 151 L CB -0.874 41.178 42.059 -0.012 0.000 0.896 151 L HN 0.199 nan 8.230 nan 0.000 0.432 152 Q N 0.148 119.991 119.800 0.072 0.000 2.167 152 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 152 Q C 1.673 177.691 176.000 0.030 0.000 0.970 152 Q CA 1.677 57.522 55.803 0.070 0.000 0.855 152 Q CB 0.033 28.797 28.738 0.044 0.000 0.911 152 Q HN 0.657 nan 8.270 nan 0.000 0.438 153 E N -1.221 118.975 120.200 -0.006 0.000 2.481 153 E HA -0.020 4.330 4.350 -0.000 0.000 0.198 153 E C -0.049 176.333 176.600 -0.363 0.000 1.027 153 E CA 0.138 56.450 56.400 -0.146 0.000 0.900 153 E CB 0.330 29.928 29.700 -0.169 0.000 0.993 153 E HN 0.339 nan 8.360 nan 0.000 0.482 154 H N 0.270 119.258 119.070 -0.137 0.000 2.562 154 H HA 0.177 4.732 4.556 -0.000 0.000 0.249 154 H C 0.459 175.829 175.328 0.069 0.000 1.195 154 H CA 0.108 56.093 56.048 -0.104 0.000 0.938 154 H CB 1.020 30.693 29.762 -0.148 0.000 1.891 154 H HN 0.215 nan 8.280 nan 0.000 0.595 155 S N -0.465 115.295 115.700 0.099 0.000 2.660 155 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 155 S C 1.329 175.958 174.600 0.049 0.000 0.966 155 S CA 0.697 58.974 58.200 0.129 0.000 0.940 155 S CB -0.004 63.258 63.200 0.103 0.000 0.773 155 S HN 0.543 nan 8.310 nan 0.000 0.535 156 D N 0.806 121.164 120.400 -0.070 0.000 2.327 156 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 156 D C 1.218 177.476 176.300 -0.070 0.000 0.989 156 D CA 0.731 54.655 54.000 -0.127 0.000 0.873 156 D CB -0.607 40.032 40.800 -0.269 0.000 0.955 156 D HN 0.702 nan 8.370 nan 0.000 0.515 157 H N -1.876 117.102 119.070 -0.153 0.000 2.885 157 H HA 0.280 4.836 4.556 -0.000 0.000 0.260 157 H C -0.263 174.698 175.328 -0.612 0.000 0.985 157 H CA -0.323 55.453 56.048 -0.453 0.000 1.210 157 H CB 0.684 30.000 29.762 -0.744 0.000 1.466 157 H HN -0.031 nan 8.280 nan 0.000 0.493 158 F N -0.273 119.841 119.950 0.274 0.000 2.603 158 F HA 0.466 4.993 4.527 -0.000 0.000 0.317 158 F C -0.157 175.774 175.800 0.218 0.000 1.066 158 F CA -1.124 57.032 58.000 0.259 0.000 0.941 158 F CB 2.140 41.315 39.000 0.291 0.000 1.291 158 F HN -0.283 nan 8.300 nan 0.000 0.472 159 S N 1.061 117.034 115.700 0.454 0.000 2.707 159 S HA 0.312 4.782 4.470 -0.000 0.000 0.303 159 S C -1.673 173.161 174.600 0.390 0.000 1.132 159 S CA -0.401 58.004 58.200 0.342 0.000 1.046 159 S CB 0.184 63.540 63.200 0.260 0.000 1.004 159 S HN 0.517 nan 8.310 nan 0.000 0.483 160 Y N 4.808 125.232 120.300 0.207 0.000 2.620 160 Y HA 0.282 4.832 4.550 -0.000 0.000 0.352 160 Y C 0.344 176.343 175.900 0.166 0.000 1.140 160 Y CA -0.533 57.673 58.100 0.177 0.000 1.529 160 Y CB -0.055 38.488 38.460 0.138 0.000 1.321 160 Y HN 0.679 nan 8.280 nan 0.000 0.501 161 D N 2.569 123.089 120.400 0.201 0.000 2.422 161 D HA 0.209 4.849 4.640 -0.000 0.000 0.218 161 D C 0.797 177.226 176.300 0.215 0.000 1.047 161 D CA 0.709 54.786 54.000 0.127 0.000 0.885 161 D CB 0.794 41.782 40.800 0.315 0.000 1.035 161 D HN 0.594 nan 8.370 nan 0.000 0.502 162 G N 0.215 109.211 108.800 0.326 0.000 2.660 162 G HA2 0.677 4.636 3.960 -0.000 0.000 0.294 162 G HA3 0.677 4.636 3.960 -0.000 0.000 0.294 162 G C -1.595 173.574 174.900 0.448 0.000 1.369 162 G CA -0.496 44.896 45.100 0.488 0.000 0.912 162 G HN 0.056 nan 8.290 nan 0.000 0.479 163 I N 0.597 121.448 120.570 0.469 0.000 2.722 163 I HA 0.757 4.927 4.170 -0.000 0.000 0.292 163 I C -1.481 174.825 176.117 0.315 0.000 1.267 163 I CA -1.181 60.370 61.300 0.419 0.000 1.036 163 I CB 1.861 40.094 38.000 0.388 0.000 1.281 163 I HN 0.689 nan 8.210 nan 0.000 0.423 164 F N 3.943 123.856 119.950 -0.061 0.000 2.779 164 F HA 0.817 5.344 4.527 -0.000 0.000 0.316 164 F C -1.240 174.346 175.800 -0.357 0.000 1.164 164 F CA -0.493 57.238 58.000 -0.448 0.000 0.924 164 F CB 1.911 40.407 39.000 -0.840 0.000 1.348 164 F HN 0.403 nan 8.300 nan 0.000 0.467 165 T N -0.442 113.695 114.554 -0.694 0.000 2.816 165 T HA 0.432 4.782 4.350 -0.000 0.000 0.299 165 T C -2.457 171.971 174.700 -0.454 0.000 1.230 165 T CA -0.444 61.237 62.100 -0.698 0.000 1.007 165 T CB 1.300 69.734 68.868 -0.724 0.000 1.289 165 T HN 0.980 nan 8.240 nan 0.000 0.508 166 H N 1.257 120.045 119.070 -0.470 0.000 2.529 166 H HA 0.682 5.237 4.556 -0.000 0.000 0.348 166 H C -1.103 174.045 175.328 -0.300 0.000 1.079 166 H CA -0.796 55.079 56.048 -0.289 0.000 1.198 166 H CB 0.327 30.065 29.762 -0.039 0.000 1.521 166 H HN 0.355 nan 8.280 nan 0.000 0.514 167 F N 1.875 121.610 119.950 -0.358 0.000 2.321 167 F HA 0.611 5.138 4.527 -0.000 0.000 0.318 167 F C 1.339 176.921 175.800 -0.363 0.000 1.129 167 F CA -0.195 57.660 58.000 -0.243 0.000 1.074 167 F CB 0.033 39.037 39.000 0.008 0.000 1.432 167 F HN 0.665 nan 8.300 nan 0.000 0.502 179 Q N 1.403 121.073 119.800 -0.217 0.000 2.061 179 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 179 Q C 2.048 177.944 176.000 -0.174 0.000 0.984 179 Q CA 2.254 57.936 55.803 -0.202 0.000 0.846 179 Q CB -0.508 28.212 28.738 -0.031 0.000 0.902 179 Q HN 0.520 nan 8.270 nan 0.000 0.421 180 R N 0.268 120.709 120.500 -0.099 0.000 2.092 180 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 180 R C 2.416 178.693 176.300 -0.039 0.000 1.119 180 R CA 1.073 57.145 56.100 -0.046 0.000 0.970 180 R CB -0.024 30.266 30.300 -0.017 0.000 0.864 180 R HN 0.381 nan 8.270 nan 0.000 0.440 181 Q N 0.150 119.907 119.800 -0.072 0.000 2.083 181 Q HA -0.135 4.204 4.340 -0.000 0.000 0.198 181 Q C 2.026 178.079 176.000 0.088 0.000 0.969 181 Q CA 1.070 56.890 55.803 0.029 0.000 0.838 181 Q CB 0.021 28.839 28.738 0.133 0.000 0.900 181 Q HN 0.199 nan 8.270 nan 0.000 0.436 182 K N 0.696 120.981 120.400 -0.192 0.000 2.026 182 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 182 K C 1.610 178.330 176.600 0.201 0.000 1.048 182 K CA 1.281 57.500 56.287 -0.113 0.000 0.929 182 K CB 0.092 32.242 32.500 -0.584 0.000 0.713 182 K HN 0.109 nan 8.250 nan 0.000 0.439 183 N N 0.883 119.643 118.700 0.100 0.000 2.120 183 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 183 N C 1.821 177.417 175.510 0.142 0.000 1.024 183 N CA 1.002 54.139 53.050 0.146 0.000 0.852 183 N CB -0.287 38.233 38.487 0.055 0.000 1.003 183 N HN 0.135 nan 8.380 nan 0.000 0.424 184 R N 0.610 121.172 120.500 0.103 0.000 2.092 184 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 184 R C 2.103 178.462 176.300 0.097 0.000 1.119 184 R CA 0.988 57.135 56.100 0.078 0.000 0.970 184 R CB -0.827 29.507 30.300 0.057 0.000 0.864 184 R HN 0.492 nan 8.270 nan 0.000 0.440 185 W N 0.046 121.312 121.300 -0.056 0.000 2.354 185 W HA -0.274 4.386 4.660 -0.000 0.000 0.315 185 W C 0.902 177.331 176.519 -0.149 0.000 1.206 185 W CA 1.399 58.652 57.345 -0.152 0.000 1.290 185 W CB -0.524 28.797 29.460 -0.231 0.000 1.152 185 W HN 0.129 nan 8.180 nan 0.000 0.489 186 Y N 1.402 121.622 120.300 -0.133 0.000 2.274 186 Y HA -0.175 4.374 4.550 -0.000 0.000 0.290 186 Y C 2.570 178.346 175.900 -0.206 0.000 1.145 186 Y CA 2.221 60.178 58.100 -0.238 0.000 1.203 186 Y CB -0.847 37.586 38.460 -0.044 0.000 0.984 186 Y HN 0.101 nan 8.280 nan 0.000 0.533 187 E N -0.473 119.738 120.200 0.018 0.000 2.216 187 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 187 E C 2.005 178.558 176.600 -0.078 0.000 0.988 187 E CA 0.582 56.972 56.400 -0.017 0.000 0.834 187 E CB -0.126 29.579 29.700 0.008 0.000 0.772 187 E HN 0.438 nan 8.360 nan 0.000 0.479 188 L N 0.740 121.882 121.223 -0.135 0.000 2.095 188 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 188 L C 2.448 179.185 176.870 -0.223 0.000 1.080 188 L CA 0.761 55.508 54.840 -0.156 0.000 0.759 188 L CB -0.222 41.753 42.059 -0.139 0.000 0.914 188 L HN 0.232 nan 8.230 nan 0.000 0.439 189 I N -3.496 116.844 120.570 -0.384 0.000 3.578 189 I HA 0.071 4.241 4.170 -0.000 0.000 0.295 189 I C 0.435 176.426 176.117 -0.210 0.000 1.280 189 I CA -0.259 60.809 61.300 -0.386 0.000 1.347 189 I CB -0.365 37.187 38.000 -0.746 0.000 1.051 189 I HN 0.006 nan 8.210 nan 0.000 0.460 190 D N 2.595 122.906 120.400 -0.149 0.000 2.520 190 D HA 0.198 4.837 4.640 -0.000 0.000 0.243 190 D C 1.528 177.799 176.300 -0.048 0.000 1.160 190 D CA 1.686 55.645 54.000 -0.068 0.000 0.877 190 D CB 0.449 41.223 40.800 -0.043 0.000 1.150 190 D HN 0.550 nan 8.370 nan 0.000 0.494 191 G N 2.901 111.684 108.800 -0.028 0.000 2.189 191 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 191 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 191 G C 0.340 175.235 174.900 -0.008 0.000 0.975 191 G CA 0.515 45.606 45.100 -0.014 0.000 0.644 191 G HN 0.518 nan 8.290 nan 0.000 0.537 192 L N 0.063 121.277 121.223 -0.016 0.000 2.375 192 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 192 L C 1.445 178.343 176.870 0.047 0.000 1.058 192 L CA -1.302 53.542 54.840 0.007 0.000 0.803 192 L CB 0.996 43.048 42.059 -0.013 0.000 1.212 192 L HN 0.048 nan 8.230 nan 0.000 0.451 196 R N -0.813 119.505 120.500 -0.303 0.000 2.148 196 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 196 R C -0.185 175.949 176.300 -0.277 0.000 1.088 196 R CA 1.022 56.910 56.100 -0.353 0.000 0.985 196 R CB -0.607 29.366 30.300 -0.545 0.000 0.880 196 R HN 0.328 nan 8.270 nan 0.000 0.451 197 Y N 1.111 121.466 120.300 0.092 0.000 2.478 197 Y HA 0.397 4.947 4.550 -0.000 0.000 0.329 197 Y C -0.617 175.455 175.900 0.287 0.000 0.967 197 Y CA -1.678 56.526 58.100 0.174 0.000 1.255 197 Y CB 1.949 40.615 38.460 0.344 0.000 1.103 197 Y HN -0.246 nan 8.280 nan 0.000 0.497 198 V N 5.337 125.461 119.914 0.350 0.000 2.239 198 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 198 V C -0.319 175.942 176.094 0.277 0.000 1.056 198 V CA -0.702 61.799 62.300 0.335 0.000 0.830 198 V CB -0.547 31.438 31.823 0.270 0.000 1.090 198 V HN 0.700 nan 8.190 nan 0.000 0.459 199 H N 3.729 122.864 119.070 0.108 0.000 2.457 199 H HA 0.863 5.418 4.556 -0.000 0.000 0.335 199 H C -0.491 174.777 175.328 -0.099 0.000 1.115 199 H CA -0.958 55.071 56.048 -0.032 0.000 1.219 199 H CB 1.946 31.648 29.762 -0.100 0.000 1.471 199 H HN 0.396 nan 8.280 nan 0.000 0.491 203 S N -0.578 115.134 115.700 0.019 0.000 2.365 203 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 203 S C 1.717 176.223 174.600 -0.158 0.000 1.039 203 S CA 2.032 60.194 58.200 -0.063 0.000 1.033 203 S CB -1.076 62.099 63.200 -0.042 0.000 0.887 203 S HN 0.753 nan 8.310 nan 0.000 0.447 204 G N 1.083 109.828 108.800 -0.092 0.000 2.421 204 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 204 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 204 G C 1.563 176.368 174.900 -0.158 0.000 1.171 204 G CA 0.929 45.965 45.100 -0.107 0.000 0.775 204 G HN 0.595 nan 8.290 nan 0.000 0.543 205 A N 0.847 123.648 122.820 -0.032 0.000 1.930 205 A HA 0.525 4.844 4.320 -0.000 0.000 0.217 205 A C 1.969 179.495 177.584 -0.096 0.000 1.175 205 A CA 1.514 53.532 52.037 -0.031 0.000 0.627 205 A CB -0.669 18.429 19.000 0.164 0.000 0.815 205 A HN 0.858 nan 8.150 nan 0.000 0.443 209 H N -0.382 118.568 119.070 -0.201 0.000 2.767 209 H HA 0.325 4.881 4.556 -0.000 0.000 0.260 209 H C 1.690 176.954 175.328 -0.106 0.000 1.172 209 H CA 0.669 56.560 56.048 -0.261 0.000 1.048 209 H CB 0.589 29.889 29.762 -0.770 0.000 1.697 209 H HN 0.276 nan 8.280 nan 0.000 0.606 210 S N 1.212 116.907 115.700 -0.008 0.000 2.370 210 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 210 S C 1.671 176.309 174.600 0.062 0.000 1.033 210 S CA 0.902 59.115 58.200 0.021 0.000 1.011 210 S CB 0.036 63.213 63.200 -0.039 0.000 0.852 210 S HN 0.091 nan 8.310 nan 0.000 0.457 211 K N 1.416 121.844 120.400 0.047 0.000 2.487 211 K HA 0.211 4.531 4.320 -0.000 0.000 0.192 211 K C 1.064 177.723 176.600 0.098 0.000 1.027 211 K CA 0.396 56.718 56.287 0.059 0.000 1.054 211 K CB -0.220 32.296 32.500 0.027 0.000 0.824 211 K HN 0.689 nan 8.250 nan 0.000 0.510 212 E N 0.201 120.491 120.200 0.150 0.000 2.474 212 E HA 0.124 4.473 4.350 -0.000 0.000 0.195 212 E C 0.024 176.795 176.600 0.285 0.000 1.039 212 E CA 0.012 56.535 56.400 0.205 0.000 0.881 212 E CB 0.296 30.164 29.700 0.281 0.000 0.970 212 E HN 0.082 nan 8.360 nan 0.000 0.486 213 L N 2.813 124.207 121.223 0.285 0.000 2.825 213 L HA 0.287 4.627 4.340 -0.000 0.000 0.236 213 L C -2.332 174.748 176.870 0.349 0.000 1.301 213 L CA -1.771 53.306 54.840 0.395 0.000 0.977 213 L CB 0.443 42.709 42.059 0.345 0.000 1.300 213 L HN -0.170 nan 8.230 nan 0.000 0.486 214 P HA 0.070 nan 4.420 nan 0.000 0.268 214 P C 0.942 178.417 177.300 0.291 0.000 1.204 214 P CA 0.908 64.134 63.100 0.211 0.000 0.768 214 P CB 1.460 33.222 31.700 0.104 0.000 0.842 215 G N 2.291 111.214 108.800 0.204 0.000 2.205 215 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 215 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 215 G C 0.458 175.492 174.900 0.223 0.000 0.980 215 G CA 0.265 45.485 45.100 0.201 0.000 0.632 215 G HN 0.831 nan 8.290 nan 0.000 0.533 216 C N -0.473 118.979 119.300 0.253 0.000 3.144 216 C HA 0.673 5.133 4.460 -0.000 0.000 0.253 216 C C 0.662 175.740 174.990 0.146 0.000 2.010 216 C CA -0.117 59.035 59.018 0.223 0.000 1.698 216 C CB -0.931 27.000 27.740 0.317 0.000 3.346 216 C HN 0.569 nan 8.230 nan 0.000 0.449 217 N N 0.418 119.185 118.700 0.112 0.000 2.282 217 N HA 0.067 4.807 4.740 -0.000 0.000 0.240 217 N C 0.760 176.269 175.510 -0.001 0.000 1.182 217 N CA 0.497 53.584 53.050 0.061 0.000 0.874 217 N CB -0.303 38.231 38.487 0.078 0.000 1.126 217 N HN 0.580 nan 8.380 nan 0.000 0.516 218 S N -0.608 115.082 115.700 -0.018 0.000 2.503 218 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 218 S C 0.486 174.995 174.600 -0.152 0.000 0.999 218 S CA -0.228 57.933 58.200 -0.065 0.000 0.914 218 S CB -0.039 63.136 63.200 -0.041 0.000 0.782 218 S HN 0.240 nan 8.310 nan 0.000 0.520 219 I N 1.680 122.134 120.570 -0.193 0.000 2.465 219 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 219 I C -0.437 175.516 176.117 -0.274 0.000 1.014 219 I CA -1.029 60.042 61.300 -0.381 0.000 1.093 219 I CB 1.991 39.596 38.000 -0.658 0.000 1.267 219 I HN 0.162 nan 8.210 nan 0.000 0.431 220 A N 6.364 129.013 122.820 -0.284 0.000 2.256 220 A HA 0.510 4.829 4.320 -0.000 0.000 0.317 220 A C -0.077 177.423 177.584 -0.141 0.000 1.318 220 A CA -0.556 51.383 52.037 -0.163 0.000 0.894 220 A CB 0.419 19.334 19.000 -0.141 0.000 1.165 220 A HN 0.793 nan 8.150 nan 0.000 0.525 221 R N 3.098 123.573 120.500 -0.041 0.000 2.755 221 R HA 0.459 4.799 4.340 -0.000 0.000 0.268 221 R C -0.732 175.603 176.300 0.059 0.000 1.295 221 R CA -0.096 56.048 56.100 0.073 0.000 1.379 221 R CB 0.050 30.452 30.300 0.170 0.000 1.170 221 R HN 0.660 nan 8.270 nan 0.000 0.584 222 V N -0.078 119.841 119.914 0.008 0.000 2.919 222 V HA 0.874 4.994 4.120 -0.000 0.000 0.316 222 V C 0.172 176.206 176.094 -0.100 0.000 1.077 222 V CA -0.321 61.963 62.300 -0.027 0.000 0.977 222 V CB 1.806 33.586 31.823 -0.072 0.000 1.039 222 V HN 0.537 nan 8.190 nan 0.000 0.441 223 G N 0.246 108.986 108.800 -0.100 0.000 2.467 223 G HA2 0.141 4.101 3.960 -0.000 0.000 0.178 223 G HA3 0.141 4.101 3.960 -0.000 0.000 0.178 223 G C 0.944 175.718 174.900 -0.211 0.000 1.461 223 G CA 0.896 45.811 45.100 -0.308 0.000 0.675 223 G HN 0.748 nan 8.290 nan 0.000 0.659 224 T N 1.293 115.914 114.554 0.111 0.000 2.594 224 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 224 T C 2.250 177.057 174.700 0.178 0.000 1.070 224 T CA 2.138 64.391 62.100 0.255 0.000 1.166 224 T CB -0.658 68.285 68.868 0.125 0.000 0.862 224 T HN 0.117 nan 8.240 nan 0.000 0.436 225 V N 0.816 120.769 119.914 0.064 0.000 2.427 225 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 225 V C 2.441 178.552 176.094 0.028 0.000 1.051 225 V CA 1.520 63.861 62.300 0.068 0.000 1.048 225 V CB -0.376 31.461 31.823 0.023 0.000 0.666 225 V HN 0.411 nan 8.190 nan 0.000 0.456 226 V N -0.696 119.147 119.914 -0.120 0.000 2.809 226 V HA -0.152 3.968 4.120 -0.000 0.000 0.256 226 V C 1.867 177.823 176.094 -0.230 0.000 1.080 226 V CA 1.396 63.567 62.300 -0.215 0.000 1.102 226 V CB -0.798 30.812 31.823 -0.355 0.000 0.705 226 V HN 0.684 nan 8.190 nan 0.000 0.475 227 Y N 0.661 120.951 120.300 -0.016 0.000 2.470 227 Y HA 0.417 4.967 4.550 -0.000 0.000 0.302 227 Y C 1.835 177.789 175.900 0.090 0.000 1.194 227 Y CA -0.097 57.992 58.100 -0.018 0.000 1.271 227 Y CB -0.483 37.952 38.460 -0.041 0.000 1.092 227 Y HN 0.303 nan 8.280 nan 0.000 0.513 228 G N -0.044 108.868 108.800 0.187 0.000 2.147 228 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 228 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 228 G C -0.382 174.649 174.900 0.217 0.000 1.005 228 G CA 0.264 45.468 45.100 0.173 0.000 0.713 228 G HN 0.158 nan 8.290 nan 0.000 0.515 229 V N 0.692 120.771 119.914 0.275 0.000 2.409 229 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 229 V C 0.465 176.791 176.094 0.386 0.000 1.020 229 V CA -1.294 61.216 62.300 0.351 0.000 0.848 229 V CB 1.915 33.984 31.823 0.409 0.000 0.990 229 V HN 0.325 nan 8.190 nan 0.000 0.430 230 E N 6.624 127.110 120.200 0.476 0.000 2.351 230 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 230 E C -1.709 175.126 176.600 0.392 0.000 1.031 230 E CA -1.690 54.927 56.400 0.361 0.000 0.911 230 E CB 1.744 31.624 29.700 0.300 0.000 0.986 230 E HN 0.359 nan 8.360 nan 0.000 0.446 231 P HA -0.200 nan 4.420 nan 0.000 0.218 231 P C 0.895 178.395 177.300 0.334 0.000 1.152 231 P CA 1.782 65.020 63.100 0.230 0.000 0.857 231 P CB 0.228 31.998 31.700 0.117 0.000 0.787 232 S N -2.582 113.354 115.700 0.393 0.000 2.554 232 S HA 0.152 4.622 4.470 -0.000 0.000 0.226 232 S C 0.405 175.168 174.600 0.273 0.000 0.980 232 S CA -0.324 58.051 58.200 0.292 0.000 0.939 232 S CB -0.813 62.463 63.200 0.127 0.000 0.832 232 S HN 0.166 nan 8.310 nan 0.000 0.486 233 E N 0.370 120.777 120.200 0.345 0.000 2.476 233 E HA -0.206 4.144 4.350 -0.000 0.000 0.251 233 E C 0.817 177.405 176.600 -0.020 0.000 1.130 233 E CA 0.371 56.927 56.400 0.260 0.000 0.736 233 E CB -1.974 27.962 29.700 0.393 0.000 1.298 233 E HN 1.060 nan 8.360 nan 0.000 0.400 234 G N -1.861 106.946 108.800 0.011 0.000 2.176 234 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.232 234 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.232 234 G C 0.843 175.733 174.900 -0.017 0.000 0.986 234 G CA 0.194 45.267 45.100 -0.044 0.000 0.643 234 G HN 0.276 nan 8.290 nan 0.000 0.522 235 V N 0.564 120.478 119.914 0.001 0.000 2.255 235 V HA 0.075 4.195 4.120 -0.000 0.000 0.243 235 V C 2.564 178.610 176.094 -0.081 0.000 1.038 235 V CA 2.244 64.525 62.300 -0.032 0.000 1.008 235 V CB -0.304 31.507 31.823 -0.019 0.000 0.645 235 V HN 0.384 nan 8.190 nan 0.000 0.449 236 L N -0.873 120.260 121.223 -0.150 0.000 2.616 236 L HA 0.471 4.811 4.340 -0.000 0.000 0.229 236 L C 0.846 177.660 176.870 -0.094 0.000 1.110 236 L CA 0.452 55.111 54.840 -0.302 0.000 0.884 236 L CB 0.156 41.702 42.059 -0.855 0.000 1.115 236 L HN 0.435 nan 8.230 nan 0.000 0.481 237 G N -0.323 108.536 108.800 0.098 0.000 2.684 237 G HA2 0.500 4.460 3.960 -0.000 0.000 0.290 237 G HA3 0.500 4.460 3.960 -0.000 0.000 0.290 237 G C -3.065 171.913 174.900 0.130 0.000 1.425 237 G CA -0.798 44.426 45.100 0.207 0.000 0.822 237 G HN -0.350 nan 8.290 nan 0.000 0.482 238 P HA 0.225 nan 4.420 nan 0.000 0.287 238 P C 1.134 178.474 177.300 0.067 0.000 1.281 238 P CA -0.477 62.669 63.100 0.077 0.000 0.781 238 P CB 1.375 33.125 31.700 0.083 0.000 0.903 239 I N 1.539 122.111 120.570 0.005 0.000 2.439 239 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 239 I C 1.342 177.474 176.117 0.025 0.000 1.139 239 I CA 1.075 62.370 61.300 -0.008 0.000 1.438 239 I CB -0.777 37.100 38.000 -0.206 0.000 1.085 239 I HN 0.168 nan 8.210 nan 0.000 0.427 240 D N 1.272 121.671 120.400 -0.002 0.000 2.378 240 D HA -0.138 4.501 4.640 -0.000 0.000 0.227 240 D C 1.294 177.567 176.300 -0.045 0.000 1.012 240 D CA 0.527 54.519 54.000 -0.013 0.000 0.905 240 D CB -0.205 40.587 40.800 -0.012 0.000 0.895 240 D HN 0.401 nan 8.370 nan 0.000 0.532 241 K N 0.101 120.456 120.400 -0.075 0.000 2.367 241 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 241 K C 0.655 177.036 176.600 -0.365 0.000 1.027 241 K CA -0.112 56.045 56.287 -0.216 0.000 1.075 241 K CB 1.080 33.434 32.500 -0.244 0.000 0.845 241 K HN 0.255 nan 8.250 nan 0.000 0.529 242 L N 1.181 122.303 121.223 -0.169 0.000 2.334 242 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 242 L C -0.068 176.795 176.870 -0.012 0.000 1.014 242 L CA -0.668 54.132 54.840 -0.066 0.000 0.815 242 L CB 1.785 43.872 42.059 0.046 0.000 1.268 242 L HN -0.237 nan 8.230 nan 0.000 0.428 243 K N 2.977 123.380 120.400 0.006 0.000 2.159 243 K HA 0.425 4.744 4.320 -0.000 0.000 0.266 243 K C -2.470 174.121 176.600 -0.014 0.000 0.975 243 K CA -1.765 54.488 56.287 -0.057 0.000 0.865 243 K CB 1.402 33.817 32.500 -0.142 0.000 1.087 243 K HN 0.187 nan 8.250 nan 0.000 0.446 244 P HA -0.068 nan 4.420 nan 0.000 0.271 244 P C 0.642 177.897 177.300 -0.076 0.000 1.216 244 P CA -0.248 62.824 63.100 -0.047 0.000 0.771 244 P CB 0.653 32.284 31.700 -0.115 0.000 0.864 245 V N 1.199 121.105 119.914 -0.014 0.000 3.623 245 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 245 V C 0.198 176.191 176.094 -0.169 0.000 1.248 245 V CA 0.473 62.657 62.300 -0.193 0.000 1.156 245 V CB -1.572 30.084 31.823 -0.279 0.000 0.870 245 V HN 0.467 nan 8.190 nan 0.000 0.453 246 F N -1.831 118.068 119.950 -0.085 0.000 2.713 246 F HA 0.847 5.374 4.527 -0.001 0.000 0.311 246 F C -1.117 174.710 175.800 0.045 0.000 1.141 246 F CA -1.127 56.881 58.000 0.013 0.000 0.939 246 F CB 1.349 40.478 39.000 0.215 0.000 1.325 246 F HN -0.095 nan 8.300 nan 0.000 0.453 247 E N 1.805 121.981 120.200 -0.041 0.000 2.248 247 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 247 E C -1.986 174.681 176.600 0.113 0.000 0.877 247 E CA -1.151 55.177 56.400 -0.120 0.000 0.759 247 E CB 3.114 32.776 29.700 -0.063 0.000 1.182 247 E HN 0.664 nan 8.360 nan 0.000 0.418 248 L N 3.182 124.445 121.223 0.067 0.000 2.280 248 L HA 0.409 4.748 4.340 -0.000 0.000 0.287 248 L C -1.089 175.757 176.870 -0.039 0.000 1.023 248 L CA -0.008 54.878 54.840 0.077 0.000 0.819 248 L CB 0.419 42.548 42.059 0.117 0.000 1.212 248 L HN 0.390 nan 8.230 nan 0.000 0.420 249 K N 2.895 123.261 120.400 -0.058 0.000 2.350 249 K HA 0.826 5.146 4.320 -0.000 0.000 0.241 249 K C -0.988 175.545 176.600 -0.111 0.000 0.994 249 K CA -0.796 55.438 56.287 -0.087 0.000 0.839 249 K CB 2.200 34.665 32.500 -0.058 0.000 1.244 249 K HN 0.585 nan 8.250 nan 0.000 0.443 250 S N -0.628 114.999 115.700 -0.121 0.000 2.790 250 S HA 0.854 5.324 4.470 -0.000 0.000 0.292 250 S C -1.974 172.566 174.600 -0.099 0.000 1.197 250 S CA -0.511 57.619 58.200 -0.116 0.000 0.851 250 S CB 1.605 64.712 63.200 -0.155 0.000 1.217 250 S HN 0.684 nan 8.310 nan 0.000 0.526 251 A N 0.959 123.729 122.820 -0.085 0.000 2.549 251 A HA 0.690 5.009 4.320 -0.000 0.000 0.297 251 A C -1.544 176.007 177.584 -0.055 0.000 1.061 251 A CA -0.684 51.310 52.037 -0.070 0.000 0.690 251 A CB 0.793 19.765 19.000 -0.046 0.000 1.287 251 A HN 0.737 nan 8.150 nan 0.000 0.402 252 L N 1.912 123.103 121.223 -0.053 0.000 2.462 252 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 252 L C 1.605 178.486 176.870 0.019 0.000 1.166 252 L CA 0.404 55.231 54.840 -0.022 0.000 0.880 252 L CB 0.709 42.751 42.059 -0.028 0.000 1.142 252 L HN 1.010 nan 8.230 nan 0.000 0.473 253 T N -0.500 114.088 114.554 0.056 0.000 3.037 253 T HA 0.178 4.528 4.350 -0.000 0.000 0.251 253 T C -0.021 174.812 174.700 0.223 0.000 1.079 253 T CA 0.043 62.203 62.100 0.100 0.000 1.067 253 T CB 0.177 69.090 68.868 0.075 0.000 0.948 253 T HN 0.252 nan 8.240 nan 0.000 0.496 254 F N 0.859 120.816 119.950 0.012 0.000 2.635 254 F HA 0.588 5.115 4.527 -0.001 0.000 0.314 254 F C -2.046 173.789 175.800 0.058 0.000 1.119 254 F CA -1.434 56.585 58.000 0.031 0.000 1.000 254 F CB 1.925 40.938 39.000 0.021 0.000 1.278 254 F HN -0.150 nan 8.300 nan 0.000 0.446 255 V N 5.200 124.802 119.914 -0.519 0.000 2.709 255 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 255 V C -1.243 174.647 176.094 -0.340 0.000 1.062 255 V CA -0.892 61.275 62.300 -0.222 0.000 0.901 255 V CB 2.217 34.006 31.823 -0.056 0.000 1.003 255 V HN 0.758 nan 8.190 nan 0.000 0.425 256 K N 2.422 122.818 120.400 -0.007 0.000 2.556 256 K HA 0.662 4.982 4.320 -0.000 0.000 0.274 256 K C -1.450 175.054 176.600 -0.159 0.000 0.966 256 K CA -1.122 55.142 56.287 -0.038 0.000 0.865 256 K CB 2.827 35.329 32.500 0.003 0.000 1.444 256 K HN 0.422 nan 8.250 nan 0.000 0.433 257 K N 2.991 123.058 120.400 -0.556 0.000 2.339 257 K HA 0.379 4.699 4.320 -0.000 0.000 0.264 257 K C -0.707 175.637 176.600 -0.427 0.000 0.986 257 K CA -0.793 54.931 56.287 -0.938 0.000 0.866 257 K CB 0.698 32.265 32.500 -1.556 0.000 1.103 257 K HN 0.721 nan 8.250 nan 0.000 0.441 258 I N 2.004 122.407 120.570 -0.278 0.000 2.603 258 I HA 0.640 4.809 4.170 -0.000 0.000 0.300 258 I C -2.533 173.514 176.117 -0.117 0.000 1.017 258 I CA -2.763 58.455 61.300 -0.137 0.000 1.098 258 I CB 1.996 39.970 38.000 -0.043 0.000 1.279 258 I HN 0.440 nan 8.210 nan 0.000 0.437 259 P HA 0.222 nan 4.420 nan 0.000 0.289 259 P C -0.385 176.891 177.300 -0.040 0.000 1.299 259 P CA -0.337 62.725 63.100 -0.064 0.000 0.766 259 P CB 0.575 32.243 31.700 -0.053 0.000 1.226 260 A N -1.089 121.710 122.820 -0.036 0.000 2.425 260 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 260 A C 1.306 178.868 177.584 -0.038 0.000 1.077 260 A CA 0.610 52.626 52.037 -0.035 0.000 0.781 260 A CB -1.466 17.515 19.000 -0.032 0.000 1.020 260 A HN 0.878 nan 8.150 nan 0.000 0.494 261 G N 0.251 109.021 108.800 -0.051 0.000 2.157 261 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.248 261 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.248 261 G C -0.078 174.800 174.900 -0.036 0.000 0.979 261 G CA 0.310 45.382 45.100 -0.047 0.000 0.650 261 G HN 0.772 nan 8.290 nan 0.000 0.529 262 E N 0.817 121.000 120.200 -0.028 0.000 2.200 262 E HA 0.510 4.860 4.350 -0.000 0.000 0.283 262 E C 0.790 177.398 176.600 0.012 0.000 1.015 262 E CA 0.248 56.647 56.400 -0.002 0.000 0.819 262 E CB 1.257 30.966 29.700 0.015 0.000 1.081 262 E HN 0.449 nan 8.360 nan 0.000 0.397 263 G N 3.052 111.864 108.800 0.021 0.000 2.390 263 G HA2 0.470 4.430 3.960 -0.000 0.000 0.270 263 G HA3 0.470 4.430 3.960 -0.000 0.000 0.270 263 G C -0.087 174.864 174.900 0.085 0.000 1.211 263 G CA -0.463 44.665 45.100 0.046 0.000 0.842 263 G HN 0.429 nan 8.290 nan 0.000 0.519 264 I N 1.668 122.328 120.570 0.150 0.000 2.378 264 I HA 0.404 4.573 4.170 -0.000 0.000 0.291 264 I C 0.660 176.839 176.117 0.102 0.000 0.992 264 I CA -0.168 61.217 61.300 0.141 0.000 1.154 264 I CB 1.501 39.633 38.000 0.220 0.000 1.315 264 I HN 0.768 nan 8.210 nan 0.000 0.448 265 S N 3.818 119.527 115.700 0.015 0.000 3.697 265 S HA -0.234 4.235 4.470 -0.000 0.000 0.638 265 S C -0.507 174.082 174.600 -0.019 0.000 2.176 265 S CA -0.099 58.062 58.200 -0.066 0.000 2.349 265 S CB -0.372 62.829 63.200 0.002 0.000 0.329 265 S HN 0.429 nan 8.310 nan 0.000 1.794 266 Y N 1.822 122.171 120.300 0.081 0.000 2.721 266 Y HA 0.328 4.877 4.550 -0.001 0.000 0.329 266 Y C 1.874 177.815 175.900 0.068 0.000 1.211 266 Y CA 1.189 59.331 58.100 0.071 0.000 1.512 266 Y CB -0.345 38.162 38.460 0.078 0.000 1.249 266 Y HN 1.428 nan 8.280 nan 0.000 0.549 267 G N 1.420 110.362 108.800 0.236 0.000 2.184 267 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 267 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 267 G C 0.539 175.505 174.900 0.110 0.000 0.975 267 G CA 0.263 45.449 45.100 0.143 0.000 0.642 267 G HN 0.964 nan 8.290 nan 0.000 0.536 268 S N -0.688 115.080 115.700 0.113 0.000 3.559 268 S HA -0.231 4.239 4.470 -0.000 0.000 0.369 268 S C 1.697 176.356 174.600 0.097 0.000 0.987 268 S CA 1.465 59.721 58.200 0.093 0.000 1.187 268 S CB -0.573 62.662 63.200 0.058 0.000 0.914 268 S HN 0.761 nan 8.310 nan 0.000 0.480 269 K N -0.367 120.113 120.400 0.134 0.000 2.280 269 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 269 K C 0.372 177.084 176.600 0.187 0.000 1.047 269 K CA 0.886 57.258 56.287 0.141 0.000 0.942 269 K CB -0.038 32.553 32.500 0.152 0.000 0.739 269 K HN 0.624 nan 8.250 nan 0.000 0.457 270 F N 0.399 120.381 119.950 0.055 0.000 2.507 270 F HA 0.333 4.861 4.527 0.002 0.000 0.325 270 F C -0.929 174.894 175.800 0.038 0.000 1.116 270 F CA -1.122 56.908 58.000 0.049 0.000 0.930 270 F CB 1.454 40.488 39.000 0.057 0.000 1.146 270 F HN -0.402 nan 8.300 nan 0.000 0.447 271 V N 4.260 123.768 119.914 -0.677 0.000 2.588 271 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 271 V C -0.254 175.399 176.094 -0.734 0.000 1.042 271 V CA -0.825 61.202 62.300 -0.454 0.000 0.877 271 V CB 2.050 33.727 31.823 -0.244 0.000 0.996 271 V HN 0.883 nan 8.190 nan 0.000 0.425 272 T N 1.407 115.758 114.554 -0.338 0.000 2.926 272 T HA 0.184 4.534 4.350 -0.000 0.000 0.307 272 T C 0.901 175.512 174.700 -0.149 0.000 1.059 272 T CA -0.193 61.807 62.100 -0.167 0.000 1.122 272 T CB 1.097 69.984 68.868 0.032 0.000 0.972 272 T HN 0.564 nan 8.240 nan 0.000 0.545 273 S N 1.709 117.358 115.700 -0.086 0.000 2.511 273 S HA 0.211 4.680 4.470 -0.000 0.000 0.214 273 S C 0.760 175.347 174.600 -0.021 0.000 0.997 273 S CA -0.499 57.667 58.200 -0.058 0.000 0.908 273 S CB -0.120 63.054 63.200 -0.043 0.000 0.803 273 S HN 0.909 nan 8.310 nan 0.000 0.504 274 R N -0.069 120.430 120.500 -0.002 0.000 2.907 274 R HA 0.368 4.708 4.340 -0.000 0.000 0.266 274 R C -2.310 173.986 176.300 -0.008 0.000 1.031 274 R CA -0.906 55.193 56.100 -0.001 0.000 0.904 274 R CB -0.054 30.256 30.300 0.017 0.000 1.358 274 R HN -0.198 nan 8.270 nan 0.000 0.438 275 D N 1.545 121.929 120.400 -0.026 0.000 2.412 275 D HA 0.243 4.882 4.640 -0.000 0.000 0.257 275 D C -0.820 175.439 176.300 -0.069 0.000 1.217 275 D CA 0.951 54.905 54.000 -0.078 0.000 0.897 275 D CB 0.924 41.671 40.800 -0.089 0.000 1.132 275 D HN 0.377 nan 8.370 nan 0.000 0.493 276 T N 2.355 116.847 114.554 -0.102 0.000 2.886 276 T HA 0.284 4.634 4.350 -0.000 0.000 0.292 276 T C -0.456 174.181 174.700 -0.106 0.000 1.012 276 T CA -0.675 61.411 62.100 -0.023 0.000 0.982 276 T CB 0.696 69.622 68.868 0.096 0.000 1.018 276 T HN 0.221 nan 8.240 nan 0.000 0.451 277 W N 3.375 124.703 121.300 0.047 0.000 2.345 277 W HA 0.524 5.185 4.660 0.001 0.000 0.308 277 W C -0.263 176.271 176.519 0.024 0.000 1.273 277 W CA -0.730 56.632 57.345 0.029 0.000 1.243 277 W CB 0.499 29.975 29.460 0.027 0.000 1.260 277 W HN 0.273 nan 8.180 nan 0.000 0.509 278 I N 3.858 124.564 120.570 0.225 0.000 2.406 278 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 278 I C 0.576 176.779 176.117 0.143 0.000 0.999 278 I CA -0.721 60.664 61.300 0.143 0.000 1.124 278 I CB 0.950 39.013 38.000 0.104 0.000 1.289 278 I HN 0.493 nan 8.210 nan 0.000 0.441 279 G N 3.992 112.848 108.800 0.092 0.000 2.400 279 G HA2 0.638 4.598 3.960 -0.000 0.000 0.333 279 G HA3 0.638 4.598 3.960 -0.000 0.000 0.333 279 G C -0.757 174.181 174.900 0.064 0.000 1.143 279 G CA -0.237 44.905 45.100 0.070 0.000 0.914 279 G HN 0.480 nan 8.290 nan 0.000 0.480 280 T N 1.566 116.178 114.554 0.096 0.000 2.823 280 T HA 0.539 4.889 4.350 -0.000 0.000 0.279 280 T C -0.130 174.587 174.700 0.029 0.000 0.998 280 T CA -0.189 61.958 62.100 0.078 0.000 0.994 280 T CB 1.180 70.131 68.868 0.138 0.000 0.960 280 T HN 0.239 nan 8.240 nan 0.000 0.448 281 L N 5.021 126.235 121.223 -0.014 0.000 2.346 281 L HA 0.442 4.782 4.340 -0.000 0.000 0.276 281 L C -1.883 174.957 176.870 -0.051 0.000 1.006 281 L CA -2.402 52.406 54.840 -0.053 0.000 0.817 281 L CB 2.391 44.384 42.059 -0.109 0.000 1.272 281 L HN 0.406 nan 8.230 nan 0.000 0.421 282 P HA 0.229 nan 4.420 nan 0.000 0.220 282 P C -0.683 176.581 177.300 -0.060 0.000 1.806 282 P CA 0.275 63.348 63.100 -0.044 0.000 0.976 282 P CB 0.342 32.025 31.700 -0.029 0.000 1.952 283 I N -0.030 120.499 120.570 -0.069 0.000 2.775 283 I HA 0.716 4.886 4.170 -0.000 0.000 0.295 283 I C -0.886 175.227 176.117 -0.007 0.000 1.287 283 I CA -0.572 60.690 61.300 -0.062 0.000 1.029 283 I CB 2.368 40.277 38.000 -0.152 0.000 1.282 283 I HN 0.213 nan 8.210 nan 0.000 0.426 284 G N 3.768 112.598 108.800 0.052 0.000 2.782 284 G HA2 0.206 4.166 3.960 -0.000 0.000 0.304 284 G HA3 0.206 4.166 3.960 -0.000 0.000 0.304 284 G C -0.558 174.443 174.900 0.169 0.000 1.315 284 G CA -0.104 45.051 45.100 0.091 0.000 0.791 284 G HN 0.702 nan 8.290 nan 0.000 0.519 285 Y N -0.520 119.875 120.300 0.158 0.000 2.574 285 Y HA 0.204 4.754 4.550 -0.001 0.000 0.294 285 Y C 2.103 178.051 175.900 0.080 0.000 1.142 285 Y CA 0.874 59.033 58.100 0.099 0.000 1.314 285 Y CB -0.503 37.970 38.460 0.022 0.000 0.991 285 Y HN 0.424 nan 8.280 nan 0.000 0.555 286 G N 0.269 109.015 108.800 -0.090 0.000 2.534 286 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.217 286 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.217 286 G C 1.083 176.013 174.900 0.050 0.000 1.128 286 G CA 0.800 45.881 45.100 -0.031 0.000 0.784 286 G HN 0.454 nan 8.290 nan 0.000 0.542 287 D N -0.263 120.195 120.400 0.096 0.000 2.379 287 D HA 0.171 4.811 4.640 -0.000 0.000 0.208 287 D C 1.848 178.302 176.300 0.257 0.000 1.065 287 D CA 0.776 54.855 54.000 0.132 0.000 0.848 287 D CB 0.670 41.529 40.800 0.098 0.000 0.949 287 D HN 0.361 nan 8.370 nan 0.000 0.509 288 G N 1.010 109.978 108.800 0.279 0.000 2.159 288 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.227 288 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.227 288 G C -0.086 175.063 174.900 0.415 0.000 0.986 288 G CA -0.294 44.998 45.100 0.320 0.000 0.651 288 G HN 0.332 nan 8.290 nan 0.000 0.523 289 W N 3.689 125.141 121.300 0.253 0.000 2.247 289 W HA 0.570 5.229 4.660 -0.001 0.000 0.394 289 W C 0.405 176.925 176.519 0.001 0.000 0.939 289 W CA -0.712 56.805 57.345 0.287 0.000 1.548 289 W CB -0.356 29.271 29.460 0.277 0.000 1.610 289 W HN 0.115 nan 8.180 nan 0.000 0.336 290 L N 4.896 125.686 121.223 -0.722 0.000 2.499 290 L HA -0.067 4.273 4.340 -0.000 0.000 0.281 290 L C 1.803 178.307 176.870 -0.610 0.000 1.234 290 L CA 0.253 54.633 54.840 -0.767 0.000 0.839 290 L CB 0.127 41.572 42.059 -1.024 0.000 1.104 290 L HN 0.484 nan 8.230 nan 0.000 0.500 291 A N 2.154 124.777 122.820 -0.329 0.000 1.948 291 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 291 A C 1.945 179.446 177.584 -0.137 0.000 1.177 291 A CA 1.851 53.784 52.037 -0.174 0.000 0.636 291 A CB -0.569 18.297 19.000 -0.224 0.000 0.815 291 A HN 0.911 nan 8.150 nan 0.000 0.449 292 E N -1.092 118.969 120.200 -0.231 0.000 2.516 292 E HA -0.153 4.196 4.350 -0.000 0.000 0.199 292 E C 0.638 177.303 176.600 0.108 0.000 1.069 292 E CA 0.585 56.935 56.400 -0.083 0.000 0.876 292 E CB -0.415 29.229 29.700 -0.093 0.000 0.843 292 E HN 0.733 nan 8.360 nan 0.000 0.530 293 Y N 1.477 121.698 120.300 -0.133 0.000 2.490 293 Y HA 0.152 4.701 4.550 -0.000 0.000 0.281 293 Y C 1.277 177.272 175.900 0.160 0.000 1.174 293 Y CA -0.738 57.257 58.100 -0.175 0.000 1.295 293 Y CB -0.784 37.175 38.460 -0.836 0.000 1.062 293 Y HN 0.127 nan 8.280 nan 0.000 0.522 294 Q N 1.398 121.398 119.800 0.333 0.000 2.304 294 Q HA -0.095 4.245 4.340 -0.000 0.000 0.301 294 Q C 0.010 176.256 176.000 0.411 0.000 1.063 294 Q CA 1.007 57.008 55.803 0.330 0.000 0.947 294 Q CB 0.238 29.109 28.738 0.221 0.000 1.201 294 Q HN 0.465 nan 8.270 nan 0.000 0.389 295 D N 1.452 122.038 120.400 0.310 0.000 2.876 295 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 295 D C -0.537 175.883 176.300 0.200 0.000 1.014 295 D CA 0.687 54.845 54.000 0.263 0.000 1.012 295 D CB -1.462 39.519 40.800 0.303 0.000 1.080 295 D HN 0.444 nan 8.370 nan 0.000 0.438 296 F N 2.114 121.986 119.950 -0.131 0.000 2.529 296 F HA 0.176 4.702 4.527 -0.001 0.000 0.365 296 F C 0.984 176.705 175.800 -0.131 0.000 1.102 296 F CA 0.250 58.002 58.000 -0.414 0.000 1.271 296 F CB 0.510 39.347 39.000 -0.273 0.000 1.120 296 F HN -0.193 nan 8.300 nan 0.000 0.579 297 Q N 6.504 125.895 119.800 -0.682 0.000 2.323 297 Q HA 0.326 4.666 4.340 -0.000 0.000 0.257 297 Q C -0.645 174.964 176.000 -0.650 0.000 1.022 297 Q CA -0.231 55.246 55.803 -0.543 0.000 0.919 297 Q CB 0.750 29.209 28.738 -0.465 0.000 1.220 297 Q HN 0.572 nan 8.270 nan 0.000 0.427 298 L N 2.664 123.679 121.223 -0.348 0.000 2.456 298 L HA 0.387 4.727 4.340 -0.000 0.000 0.257 298 L C -0.125 176.593 176.870 -0.254 0.000 1.162 298 L CA -0.696 53.992 54.840 -0.253 0.000 0.808 298 L CB 0.401 42.359 42.059 -0.168 0.000 1.136 298 L HN 0.422 nan 8.230 nan 0.000 0.466 299 L N 3.156 124.259 121.223 -0.200 0.000 2.287 299 L HA 0.535 4.874 4.340 -0.000 0.000 0.287 299 L C -0.620 176.150 176.870 -0.167 0.000 1.022 299 L CA -0.155 54.585 54.840 -0.167 0.000 0.814 299 L CB 1.316 43.313 42.059 -0.104 0.000 1.217 299 L HN 0.441 nan 8.230 nan 0.000 0.420 300 I N 3.117 123.572 120.570 -0.192 0.000 2.468 300 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 300 I C -0.333 175.642 176.117 -0.236 0.000 1.039 300 I CA -0.455 60.677 61.300 -0.280 0.000 1.074 300 I CB 1.745 39.479 38.000 -0.443 0.000 1.228 300 I HN 0.600 nan 8.210 nan 0.000 0.436 301 D N 5.408 125.703 120.400 -0.174 0.000 2.689 301 D HA -0.194 4.446 4.640 -0.000 0.000 0.237 301 D C 1.102 177.412 176.300 0.016 0.000 1.148 301 D CA 1.652 55.620 54.000 -0.054 0.000 0.656 301 D CB -0.700 40.106 40.800 0.010 0.000 1.050 301 D HN 1.142 nan 8.370 nan 0.000 0.426 302 G N -0.366 108.447 108.800 0.022 0.000 2.153 302 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.252 302 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.252 302 G C 0.142 175.169 174.900 0.211 0.000 0.994 302 G CA 0.731 45.890 45.100 0.098 0.000 0.698 302 G HN 0.630 nan 8.290 nan 0.000 0.521 303 Q N -0.701 119.163 119.800 0.106 0.000 2.375 303 Q HA 0.516 4.855 4.340 -0.000 0.000 0.271 303 Q C -0.320 175.613 176.000 -0.112 0.000 1.074 303 Q CA -0.880 54.965 55.803 0.071 0.000 0.808 303 Q CB 1.783 30.550 28.738 0.049 0.000 1.327 303 Q HN 0.280 nan 8.270 nan 0.000 0.441 304 K N 1.232 121.481 120.400 -0.252 0.000 2.312 304 K HA 0.322 4.641 4.320 -0.000 0.000 0.287 304 K C -1.105 175.364 176.600 -0.218 0.000 1.062 304 K CA -0.148 55.931 56.287 -0.347 0.000 0.934 304 K CB 0.459 32.662 32.500 -0.496 0.000 1.027 304 K HN 0.486 nan 8.250 nan 0.000 0.478 305 C N 3.468 122.638 119.300 -0.217 0.000 2.344 305 C HA 0.309 4.768 4.460 -0.000 0.000 0.326 305 C C 0.229 175.118 174.990 -0.169 0.000 1.201 305 C CA -1.075 57.844 59.018 -0.164 0.000 1.410 305 C CB 0.373 28.017 27.740 -0.161 0.000 2.070 305 C HN 0.851 nan 8.230 nan 0.000 0.445 306 R N 2.884 123.298 120.500 -0.144 0.000 2.484 306 R HA 0.050 4.390 4.340 -0.000 0.000 0.293 306 R C 0.324 176.544 176.300 -0.132 0.000 1.023 306 R CA 0.231 56.252 56.100 -0.133 0.000 1.037 306 R CB 0.518 30.750 30.300 -0.113 0.000 0.951 306 R HN 0.755 nan 8.270 nan 0.000 0.418 307 Q N 5.153 124.916 119.800 -0.062 0.000 2.307 307 Q HA 0.111 4.451 4.340 -0.000 0.000 0.261 307 Q C -0.944 175.019 176.000 -0.062 0.000 1.051 307 Q CA -0.248 55.545 55.803 -0.016 0.000 0.911 307 Q CB 0.914 29.733 28.738 0.135 0.000 1.227 307 Q HN 0.499 nan 8.270 nan 0.000 0.418 308 V N 1.292 121.095 119.914 -0.185 0.000 2.532 308 V HA 0.955 5.075 4.120 -0.000 0.000 0.295 308 V C 0.397 176.432 176.094 -0.097 0.000 1.041 308 V CA 0.271 62.364 62.300 -0.346 0.000 0.926 308 V CB 0.898 32.134 31.823 -0.978 0.000 0.992 308 V HN 0.975 nan 8.190 nan 0.000 0.457 309 G N 2.793 111.618 108.800 0.042 0.000 2.781 309 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.683 309 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.683 309 G C -0.526 174.466 174.900 0.155 0.000 1.390 309 G CA -0.269 44.922 45.100 0.152 0.000 0.850 309 G HN 1.137 nan 8.290 nan 0.000 0.557 310 Q N -0.723 119.184 119.800 0.177 0.000 2.330 310 Q HA 0.302 4.642 4.340 -0.000 0.000 0.279 310 Q C 0.802 176.940 176.000 0.231 0.000 1.024 310 Q CA 0.167 56.095 55.803 0.208 0.000 0.900 310 Q CB 0.781 29.667 28.738 0.246 0.000 1.221 310 Q HN 0.472 nan 8.270 nan 0.000 0.396 311 I N 2.491 123.223 120.570 0.269 0.000 2.452 311 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 311 I C 0.531 176.891 176.117 0.404 0.000 1.079 311 I CA -0.129 61.362 61.300 0.318 0.000 1.387 311 I CB 0.742 38.976 38.000 0.390 0.000 1.404 311 I HN 0.621 nan 8.210 nan 0.000 0.522 319 A N 7.184 129.941 122.820 -0.105 0.000 2.354 319 A HA 0.782 5.102 4.320 -0.000 0.000 0.281 319 A C -0.523 177.057 177.584 -0.007 0.000 1.174 319 A CA -0.200 51.807 52.037 -0.050 0.000 0.828 319 A CB 0.073 19.012 19.000 -0.102 0.000 1.099 319 A HN 0.936 nan 8.150 nan 0.000 0.516 320 L N 4.582 125.849 121.223 0.074 0.000 2.334 320 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 320 L C -1.135 175.803 176.870 0.114 0.000 1.036 320 L CA -1.881 53.007 54.840 0.079 0.000 0.807 320 L CB 1.756 43.901 42.059 0.144 0.000 1.231 320 L HN 0.566 nan 8.230 nan 0.000 0.438 321 P HA -0.071 nan 4.420 nan 0.000 0.225 321 P C -0.409 176.973 177.300 0.136 0.000 1.156 321 P CA 1.280 64.432 63.100 0.087 0.000 0.787 321 P CB 0.126 31.875 31.700 0.081 0.000 0.802 322 H N -3.722 115.342 119.070 -0.010 0.000 2.863 322 H HA 0.438 4.994 4.556 -0.000 0.000 0.274 322 H C -0.846 173.988 175.328 -0.824 0.000 1.457 322 H CA -1.096 54.728 56.048 -0.374 0.000 1.151 322 H CB 0.090 29.637 29.762 -0.359 0.000 1.844 322 H HN -0.228 nan 8.280 nan 0.000 0.562 323 E N 0.238 119.697 120.200 -1.235 0.000 2.384 323 E HA 0.207 4.556 4.350 -0.000 0.000 0.266 323 E C -1.347 174.801 176.600 -0.753 0.000 1.012 323 E CA -0.114 55.501 56.400 -1.308 0.000 0.901 323 E CB 0.409 29.204 29.700 -1.508 0.000 0.967 323 E HN 0.437 nan 8.360 nan 0.000 0.435 324 Y N 3.765 123.836 120.300 -0.382 0.000 2.477 324 Y HA 0.347 4.897 4.550 -0.001 0.000 0.347 324 Y C -2.015 173.781 175.900 -0.174 0.000 0.981 324 Y CA -2.062 55.906 58.100 -0.221 0.000 1.033 324 Y CB 1.966 40.304 38.460 -0.203 0.000 1.245 324 Y HN 0.529 nan 8.280 nan 0.000 0.455 325 P HA 0.285 nan 4.420 nan 0.000 0.276 325 P C -0.379 176.926 177.300 0.009 0.000 1.261 325 P CA -0.258 62.839 63.100 -0.006 0.000 0.800 325 P CB 1.420 33.116 31.700 -0.007 0.000 1.066 326 I N 0.161 120.727 120.570 -0.007 0.000 2.618 326 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 326 I C 1.626 177.747 176.117 0.007 0.000 1.146 326 I CA 1.389 62.691 61.300 0.004 0.000 1.425 326 I CB -0.365 37.645 38.000 0.017 0.000 1.383 326 I HN 0.804 nan 8.210 nan 0.000 0.562 327 G N 3.372 112.173 108.800 0.002 0.000 2.179 327 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.220 327 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.220 327 G C 0.375 175.263 174.900 -0.021 0.000 0.990 327 G CA -0.207 44.889 45.100 -0.006 0.000 0.646 327 G HN 0.554 nan 8.290 nan 0.000 0.517 328 T N 1.532 116.069 114.554 -0.027 0.000 2.853 328 T HA 0.363 4.713 4.350 -0.000 0.000 0.298 328 T C 0.473 175.111 174.700 -0.104 0.000 0.978 328 T CA 0.443 62.508 62.100 -0.059 0.000 1.152 328 T CB 1.349 70.169 68.868 -0.080 0.000 0.914 328 T HN 0.452 nan 8.240 nan 0.000 0.539 329 E N 2.596 122.736 120.200 -0.101 0.000 2.384 329 E HA 0.234 4.583 4.350 -0.000 0.000 0.266 329 E C -0.977 175.531 176.600 -0.154 0.000 1.012 329 E CA -0.318 56.018 56.400 -0.107 0.000 0.901 329 E CB 0.494 30.146 29.700 -0.080 0.000 0.967 329 E HN 0.295 nan 8.360 nan 0.000 0.435 330 V N 3.976 123.802 119.914 -0.146 0.000 2.531 330 V HA 0.238 4.358 4.120 -0.000 0.000 0.301 330 V C -0.344 175.662 176.094 -0.146 0.000 1.034 330 V CA -0.788 61.410 62.300 -0.170 0.000 0.865 330 V CB 2.139 33.852 31.823 -0.184 0.000 0.995 330 V HN 0.711 nan 8.190 nan 0.000 0.424 331 T N 6.072 120.545 114.554 -0.135 0.000 2.770 331 T HA 0.439 4.789 4.350 -0.000 0.000 0.297 331 T C 0.731 175.371 174.700 -0.100 0.000 0.997 331 T CA -0.201 61.836 62.100 -0.104 0.000 0.949 331 T CB 1.283 70.105 68.868 -0.077 0.000 0.941 331 T HN 0.356 nan 8.240 nan 0.000 0.457 332 L N 3.477 124.639 121.223 -0.102 0.000 2.145 332 L HA 0.408 4.747 4.340 -0.000 0.000 0.201 332 L C 0.562 177.535 176.870 0.171 0.000 1.075 332 L CA 1.166 55.973 54.840 -0.055 0.000 0.773 332 L CB -0.025 41.820 42.059 -0.358 0.000 0.936 332 L HN 0.576 nan 8.230 nan 0.000 0.451 333 I N -0.680 119.949 120.570 0.099 0.000 2.447 333 I HA 0.626 4.796 4.170 -0.000 0.000 0.287 333 I C 0.142 176.215 176.117 -0.073 0.000 1.023 333 I CA -0.390 60.949 61.300 0.065 0.000 1.083 333 I CB 1.476 39.504 38.000 0.047 0.000 1.245 333 I HN 0.188 nan 8.210 nan 0.000 0.434 334 G N 5.348 114.109 108.800 -0.065 0.000 2.325 334 G HA2 0.054 4.014 3.960 -0.000 0.000 0.285 334 G HA3 0.054 4.014 3.960 -0.000 0.000 0.285 334 G C -1.714 173.162 174.900 -0.040 0.000 1.303 334 G CA -1.065 43.984 45.100 -0.086 0.000 0.970 334 G HN 0.440 nan 8.290 nan 0.000 0.490 335 K N -0.282 120.093 120.400 -0.042 0.000 2.130 335 K HA 0.720 5.040 4.320 -0.000 0.000 0.268 335 K C -0.585 176.005 176.600 -0.017 0.000 0.983 335 K CA -0.507 55.767 56.287 -0.021 0.000 0.893 335 K CB 1.850 34.331 32.500 -0.032 0.000 1.066 335 K HN 0.639 nan 8.250 nan 0.000 0.450 336 S N 1.303 117.007 115.700 0.007 0.000 2.599 336 S HA 0.487 4.957 4.470 -0.000 0.000 0.269 336 S C 0.058 174.677 174.600 0.032 0.000 1.135 336 S CA 0.273 58.478 58.200 0.008 0.000 1.027 336 S CB 0.496 63.695 63.200 -0.001 0.000 1.129 336 S HN 1.024 nan 8.310 nan 0.000 0.458 337 G N 5.233 114.027 108.800 -0.011 0.000 2.556 337 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.283 337 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.283 337 G C 0.499 175.325 174.900 -0.124 0.000 1.177 337 G CA 0.606 45.675 45.100 -0.052 0.000 0.978 337 G HN 0.741 nan 8.290 nan 0.000 0.554 338 K N 0.039 120.265 120.400 -0.289 0.000 2.418 338 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 338 K C 0.276 176.631 176.600 -0.408 0.000 1.035 338 K CA 0.571 56.612 56.287 -0.409 0.000 1.003 338 K CB 0.083 32.222 32.500 -0.601 0.000 0.793 338 K HN 0.407 nan 8.250 nan 0.000 0.494 339 Y N 0.689 120.966 120.300 -0.037 0.000 2.534 339 Y HA 0.362 4.912 4.550 0.000 0.000 0.329 339 Y C -0.191 175.684 175.900 -0.041 0.000 1.154 339 Y CA -1.313 56.762 58.100 -0.041 0.000 1.192 339 Y CB 1.227 39.652 38.460 -0.058 0.000 1.275 339 Y HN -0.137 nan 8.280 nan 0.000 0.491 340 E N 1.311 121.607 120.200 0.161 0.000 2.294 340 E HA 0.284 4.634 4.350 -0.000 0.000 0.272 340 E C -1.779 174.865 176.600 0.074 0.000 0.896 340 E CA -0.791 55.655 56.400 0.076 0.000 0.802 340 E CB 0.716 30.444 29.700 0.046 0.000 1.267 340 E HN 0.593 nan 8.360 nan 0.000 0.406 341 N N 2.773 121.505 118.700 0.054 0.000 2.408 341 N HA 0.190 4.930 4.740 -0.000 0.000 0.257 341 N C -0.556 175.024 175.510 0.116 0.000 1.064 341 N CA 0.052 53.169 53.050 0.113 0.000 0.952 341 N CB 1.508 40.079 38.487 0.140 0.000 1.093 341 N HN 0.534 nan 8.380 nan 0.000 0.490 342 T N -1.312 113.328 114.554 0.143 0.000 2.948 342 T HA 0.411 4.761 4.350 -0.000 0.000 0.285 342 T C 1.550 176.255 174.700 0.008 0.000 1.019 342 T CA -0.806 61.332 62.100 0.063 0.000 1.013 342 T CB 0.764 69.728 68.868 0.161 0.000 1.117 342 T HN 0.266 nan 8.240 nan 0.000 0.533 343 L N -0.218 120.903 121.223 -0.170 0.000 2.201 343 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 343 L C 2.177 178.932 176.870 -0.191 0.000 1.105 343 L CA 1.133 55.839 54.840 -0.224 0.000 0.775 343 L CB -0.620 41.277 42.059 -0.269 0.000 0.913 343 L HN 0.705 nan 8.230 nan 0.000 0.440 344 Y N -0.311 120.031 120.300 0.070 0.000 2.263 344 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 344 Y C 2.419 178.366 175.900 0.080 0.000 1.130 344 Y CA 0.684 58.840 58.100 0.095 0.000 1.179 344 Y CB -0.588 37.930 38.460 0.096 0.000 0.998 344 Y HN 0.176 nan 8.280 nan 0.000 0.532 345 D N -0.153 120.395 120.400 0.247 0.000 2.117 345 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 345 D C 2.145 178.560 176.300 0.191 0.000 0.987 345 D CA 0.976 55.130 54.000 0.257 0.000 0.829 345 D CB -0.367 40.638 40.800 0.342 0.000 0.961 345 D HN 0.227 nan 8.370 nan 0.000 0.460 346 L N 0.308 121.487 121.223 -0.072 0.000 2.156 346 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 346 L C 2.112 178.832 176.870 -0.251 0.000 1.095 346 L CA 1.610 56.127 54.840 -0.539 0.000 0.770 346 L CB -0.627 40.895 42.059 -0.896 0.000 0.914 346 L HN 0.177 nan 8.230 nan 0.000 0.439 347 H N -0.708 118.243 119.070 -0.199 0.000 2.326 347 H HA -0.196 4.360 4.556 -0.000 0.000 0.301 347 H C 2.264 177.562 175.328 -0.050 0.000 1.081 347 H CA 1.528 57.491 56.048 -0.142 0.000 1.334 347 H CB 0.299 29.994 29.762 -0.111 0.000 1.385 347 H HN 0.283 nan 8.280 nan 0.000 0.504 348 K N -0.310 120.072 120.400 -0.031 0.000 2.103 348 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 348 K C 2.370 178.978 176.600 0.014 0.000 1.048 348 K CA 1.585 57.829 56.287 -0.071 0.000 0.930 348 K CB -0.243 32.264 32.500 0.012 0.000 0.716 348 K HN 0.443 nan 8.250 nan 0.000 0.444 349 H N -0.283 118.786 119.070 -0.002 0.000 2.372 349 H HA -0.018 4.538 4.556 -0.001 0.000 0.301 349 H C 1.848 177.178 175.328 0.004 0.000 1.065 349 H CA 1.850 57.920 56.048 0.036 0.000 1.364 349 H CB 0.288 30.128 29.762 0.129 0.000 1.406 349 H HN 0.349 nan 8.280 nan 0.000 0.521 350 S N -1.567 114.150 115.700 0.029 0.000 2.497 350 S HA 0.223 4.693 4.470 -0.000 0.000 0.221 350 S C 1.678 176.293 174.600 0.025 0.000 1.037 350 S CA 0.681 58.903 58.200 0.036 0.000 0.920 350 S CB 0.680 63.978 63.200 0.163 0.000 0.800 350 S HN 0.648 nan 8.310 nan 0.000 0.505 351 G N 0.577 109.419 108.800 0.070 0.000 2.175 351 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 351 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 351 G C -0.048 174.931 174.900 0.130 0.000 0.982 351 G CA -0.010 45.157 45.100 0.111 0.000 0.641 351 G HN 0.815 nan 8.290 nan 0.000 0.527 352 V N 1.958 121.909 119.914 0.062 0.000 2.350 352 V HA 0.434 4.553 4.120 -0.000 0.000 0.276 352 V C -1.566 174.229 176.094 -0.499 0.000 1.028 352 V CA -1.716 60.492 62.300 -0.153 0.000 0.860 352 V CB 1.517 33.305 31.823 -0.058 0.000 0.990 352 V HN 0.070 nan 8.190 nan 0.000 0.453 353 P HA 0.111 nan 4.420 nan 0.000 0.268 353 P C -1.979 174.623 177.300 -1.162 0.000 1.208 353 P CA -0.894 61.311 63.100 -1.492 0.000 0.777 353 P CB 0.210 30.977 31.700 -1.555 0.000 0.875 354 P HA -0.205 nan 4.420 nan 0.000 0.216 354 P C 0.898 178.035 177.300 -0.273 0.000 1.157 354 P CA 1.741 64.556 63.100 -0.474 0.000 0.880 354 P CB -0.441 31.124 31.700 -0.225 0.000 0.791 355 W N -0.044 121.243 121.300 -0.021 0.000 2.425 355 W HA 0.058 4.718 4.660 0.000 0.000 0.277 355 W C 1.596 178.031 176.519 -0.140 0.000 1.231 355 W CA 0.725 58.075 57.345 0.007 0.000 1.248 355 W CB -1.343 28.164 29.460 0.078 0.000 1.117 355 W HN -0.132 nan 8.180 nan 0.000 0.568 356 K N 0.647 120.789 120.400 -0.429 0.000 2.243 356 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 356 K C 1.874 178.277 176.600 -0.329 0.000 1.051 356 K CA 1.115 57.212 56.287 -0.317 0.000 0.970 356 K CB -0.207 32.082 32.500 -0.352 0.000 0.755 356 K HN 0.273 nan 8.250 nan 0.000 0.465 357 I N 1.301 121.638 120.570 -0.388 0.000 2.193 357 I HA -0.261 3.908 4.170 -0.000 0.000 0.240 357 I C 2.681 178.321 176.117 -0.795 0.000 1.084 357 I CA 1.618 62.664 61.300 -0.423 0.000 1.365 357 I CB -0.601 37.169 38.000 -0.384 0.000 1.064 357 I HN 0.260 nan 8.210 nan 0.000 0.410 358 T N -1.713 112.443 114.554 -0.663 0.000 2.821 358 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 358 T C 1.901 176.194 174.700 -0.678 0.000 1.046 358 T CA 1.107 62.687 62.100 -0.867 0.000 1.139 358 T CB -0.859 67.707 68.868 -0.504 0.000 0.871 358 T HN 0.176 nan 8.240 nan 0.000 0.454 359 V N 1.485 121.159 119.914 -0.400 0.000 2.759 359 V HA 0.145 4.265 4.120 -0.000 0.000 0.256 359 V C 2.850 178.808 176.094 -0.227 0.000 1.080 359 V CA 1.365 63.510 62.300 -0.258 0.000 1.101 359 V CB -1.050 30.655 31.823 -0.197 0.000 0.698 359 V HN 0.699 nan 8.190 nan 0.000 0.477 360 A N -0.751 121.883 122.820 -0.311 0.000 2.119 360 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 360 A C 0.739 178.302 177.584 -0.035 0.000 1.152 360 A CA 0.127 52.053 52.037 -0.185 0.000 0.708 360 A CB -0.455 18.425 19.000 -0.200 0.000 0.805 360 A HN 0.446 nan 8.150 nan 0.000 0.460 361 F N 1.896 121.821 119.950 -0.042 0.000 2.571 361 F HA 0.229 4.755 4.527 -0.001 0.000 0.384 361 F C 1.444 177.223 175.800 -0.036 0.000 1.058 361 F CA -0.501 57.485 58.000 -0.024 0.000 1.200 361 F CB -0.090 38.858 39.000 -0.086 0.000 1.077 361 F HN 0.199 nan 8.300 nan 0.000 0.558 362 S N 1.850 117.668 115.700 0.196 0.000 2.645 362 S HA 0.161 4.631 4.470 -0.000 0.000 0.266 362 S C 0.861 175.496 174.600 0.058 0.000 1.258 362 S CA -0.771 57.485 58.200 0.093 0.000 0.990 362 S CB 0.910 64.156 63.200 0.076 0.000 0.967 362 S HN 0.609 nan 8.310 nan 0.000 0.556 363 D N -0.060 120.357 120.400 0.030 0.000 2.371 363 D HA -0.034 4.606 4.640 -0.000 0.000 0.221 363 D C 1.812 178.115 176.300 0.006 0.000 0.986 363 D CA 0.410 54.416 54.000 0.011 0.000 0.899 363 D CB -0.060 40.742 40.800 0.003 0.000 0.902 363 D HN 0.581 nan 8.370 nan 0.000 0.530 364 R N 0.450 120.957 120.500 0.012 0.000 2.115 364 R HA 0.021 4.361 4.340 -0.000 0.000 0.230 364 R C 0.973 177.269 176.300 -0.006 0.000 1.111 364 R CA 0.163 56.266 56.100 0.005 0.000 0.976 364 R CB -0.037 30.268 30.300 0.009 0.000 0.870 364 R HN 0.090 nan 8.270 nan 0.000 0.445 365 L N 3.625 124.842 121.223 -0.011 0.000 2.433 365 L HA 0.047 4.386 4.340 -0.000 0.000 0.275 365 L C -0.125 176.718 176.870 -0.045 0.000 1.128 365 L CA -0.160 54.653 54.840 -0.045 0.000 0.875 365 L CB 0.574 42.582 42.059 -0.085 0.000 1.171 365 L HN 0.164 nan 8.230 nan 0.000 0.463 366 K N 5.600 125.975 120.400 -0.042 0.000 2.401 366 K HA 0.272 4.592 4.320 -0.000 0.000 0.278 366 K C -0.519 176.065 176.600 -0.026 0.000 1.018 366 K CA -0.208 56.060 56.287 -0.033 0.000 0.981 366 K CB 1.014 33.494 32.500 -0.033 0.000 0.933 366 K HN 0.575 nan 8.250 nan 0.000 0.477 370 V N 0.000 120.003 119.914 0.148 0.000 2.409 370 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 370 V CA 0.000 62.352 62.300 0.087 0.000 1.235 370 V CB 0.000 31.861 31.823 0.063 0.000 1.184 370 V HN 0.000 nan 8.190 nan 0.000 0.556