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 1hfj_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLPNIVILAT GGTIAGSAAT GTQTTGYKAG ALGVDTLINA VPEVKKLANV DATA SEQUENCE KGEQFSNMAS ENMTGDVVLK LSQRVNELLA RDDVDGVVIT HGTDTVEESA DATA SEQUENCE YFLHLTVKSD KPVVFVAAMR PATAISADGP MNLLEAVRVA GDKQSRGRGV DATA SEQUENCE MVVINDRIGS ARYITKTNAS TLDTFRANEE GYLGVIIGNR IYYQNRIDKL DATA SEQUENCE HTTRSVFDVR GLTSLPKVDI LYGYQDDPEY LYDAAIQHGV KGIVYAGMGA DATA SEQUENCE GSVSVRGIAG MRKALEKGVV VMRSTRTGNG IVPPDEELPG LVSDSLNPAH DATA SEQUENCE ARILLMLALT RTSDPKVIQE YFHTY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 L N 3.611 124.832 121.223 -0.003 0.000 2.439 4 L HA 0.426 4.766 4.340 -0.000 0.000 0.269 4 L C -1.771 175.098 176.870 -0.003 0.000 1.179 4 L CA -1.190 53.648 54.840 -0.003 0.000 0.828 4 L CB -0.138 41.918 42.059 -0.004 0.000 1.106 4 L HN 0.615 nan 8.230 nan 0.000 0.467 5 P HA 0.136 nan 4.420 nan 0.000 0.276 5 P C -1.079 176.219 177.300 -0.003 0.000 1.244 5 P CA -0.620 62.478 63.100 -0.002 0.000 0.801 5 P CB 0.758 32.458 31.700 -0.001 0.000 1.006 6 N N 1.956 120.654 118.700 -0.003 0.000 2.439 6 N HA 0.271 5.011 4.740 -0.000 0.000 0.249 6 N C -0.368 175.138 175.510 -0.007 0.000 1.003 6 N CA -0.181 52.866 53.050 -0.005 0.000 0.942 6 N CB 0.462 38.947 38.487 -0.003 0.000 1.115 6 N HN 0.295 nan 8.380 nan 0.000 0.505 7 I N 2.297 122.862 120.570 -0.009 0.000 2.433 7 I HA 0.370 4.539 4.170 -0.000 0.000 0.292 7 I C 0.208 176.315 176.117 -0.017 0.000 1.001 7 I CA -0.905 60.386 61.300 -0.014 0.000 1.119 7 I CB 1.658 39.649 38.000 -0.016 0.000 1.289 7 I HN -0.016 nan 8.210 nan 0.000 0.438 8 V N 6.798 126.698 119.914 -0.023 0.000 2.483 8 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 8 V C 0.241 176.313 176.094 -0.037 0.000 1.035 8 V CA -0.556 61.730 62.300 -0.023 0.000 0.896 8 V CB 2.235 34.046 31.823 -0.020 0.000 0.986 8 V HN 0.429 nan 8.190 nan 0.000 0.447 9 I N 5.689 126.240 120.570 -0.030 0.000 2.371 9 I HA 0.339 4.509 4.170 -0.000 0.000 0.282 9 I C -0.378 175.719 176.117 -0.034 0.000 1.031 9 I CA -0.247 61.029 61.300 -0.040 0.000 1.180 9 I CB 1.084 39.067 38.000 -0.028 0.000 1.336 9 I HN 0.371 nan 8.210 nan 0.000 0.467 10 L N 5.966 127.152 121.223 -0.062 0.000 2.315 10 L HA 0.465 4.804 4.340 -0.000 0.000 0.283 10 L C 0.563 177.416 176.870 -0.029 0.000 1.089 10 L CA -0.187 54.627 54.840 -0.043 0.000 0.833 10 L CB 1.049 43.040 42.059 -0.114 0.000 1.170 10 L HN 0.641 nan 8.230 nan 0.000 0.442 11 A N 2.070 124.910 122.820 0.034 0.000 2.301 11 A HA 0.541 4.861 4.320 -0.000 0.000 0.312 11 A C 0.662 178.304 177.584 0.097 0.000 1.182 11 A CA -0.180 51.883 52.037 0.044 0.000 0.826 11 A CB 0.801 19.824 19.000 0.038 0.000 1.134 11 A HN 0.798 nan 8.150 nan 0.000 0.501 12 T N -0.983 113.615 114.554 0.073 0.000 3.004 12 T HA 0.536 4.886 4.350 -0.000 0.000 0.266 12 T C 0.995 175.705 174.700 0.018 0.000 0.986 12 T CA 1.063 63.220 62.100 0.095 0.000 0.902 12 T CB -0.106 68.800 68.868 0.063 0.000 1.118 12 T HN 2.442 nan 8.240 nan 0.000 0.522 13 G N 0.526 109.332 108.800 0.010 0.000 2.456 13 G HA2 0.414 4.374 3.960 -0.000 0.000 0.204 13 G HA3 0.414 4.374 3.960 -0.000 0.000 0.204 13 G C 0.277 175.179 174.900 0.004 0.000 1.193 13 G CA 0.035 45.136 45.100 0.002 0.000 1.220 13 G HN 1.909 nan 8.290 nan 0.000 0.565 14 G N -2.756 106.047 108.800 0.005 0.000 2.756 14 G HA2 0.247 4.207 3.960 -0.000 0.000 0.678 14 G HA3 0.247 4.207 3.960 -0.000 0.000 0.678 14 G C 0.804 175.764 174.900 0.099 0.000 1.349 14 G CA 0.724 45.853 45.100 0.049 0.000 0.847 14 G HN 1.869 nan 8.290 nan 0.000 0.548 15 T N 0.306 114.946 114.554 0.143 0.000 2.881 15 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 15 T C 2.419 177.128 174.700 0.015 0.000 1.068 15 T CA 1.502 63.686 62.100 0.139 0.000 1.131 15 T CB -0.162 68.799 68.868 0.155 0.000 0.871 15 T HN 0.616 nan 8.240 nan 0.000 0.479 16 I N 0.608 121.198 120.570 0.034 0.000 2.700 16 I HA -0.080 4.090 4.170 -0.000 0.000 0.261 16 I C 1.655 177.773 176.117 0.002 0.000 1.219 16 I CA 0.761 62.067 61.300 0.009 0.000 1.463 16 I CB -0.105 37.911 38.000 0.028 0.000 1.092 16 I HN 0.169 nan 8.210 nan 0.000 0.452 17 A N -0.002 122.829 122.820 0.018 0.000 2.589 17 A HA 0.525 4.845 4.320 -0.000 0.000 0.283 17 A C 0.762 178.364 177.584 0.030 0.000 1.187 17 A CA 0.068 52.116 52.037 0.018 0.000 0.957 17 A CB -0.405 18.609 19.000 0.024 0.000 1.175 17 A HN 0.380 nan 8.150 nan 0.000 0.532 18 G N -0.063 108.754 108.800 0.028 0.000 2.522 18 G HA2 0.541 4.501 3.960 -0.000 0.000 0.304 18 G HA3 0.541 4.501 3.960 -0.000 0.000 0.304 18 G C -0.100 174.813 174.900 0.022 0.000 1.210 18 G CA 0.302 45.449 45.100 0.079 0.000 0.960 18 G HN 1.064 nan 8.290 nan 0.000 0.497 19 S N -1.917 113.833 115.700 0.084 0.000 2.547 19 S HA 0.796 5.266 4.470 -0.000 0.000 0.270 19 S C -0.633 174.031 174.600 0.107 0.000 1.150 19 S CA -0.163 58.065 58.200 0.046 0.000 0.850 19 S CB 1.537 64.756 63.200 0.032 0.000 1.118 19 S HN 1.905 nan 8.310 nan 0.000 0.461 20 A N 0.964 123.829 122.820 0.075 0.000 2.479 20 A HA 0.968 5.288 4.320 -0.000 0.000 0.296 20 A C 1.015 178.629 177.584 0.050 0.000 1.121 20 A CA -0.534 51.559 52.037 0.095 0.000 0.743 20 A CB 0.753 19.826 19.000 0.123 0.000 1.323 20 A HN 1.919 nan 8.150 nan 0.000 0.415 21 A N -0.072 122.775 122.820 0.045 0.000 1.972 21 A HA 0.261 4.581 4.320 -0.000 0.000 0.219 21 A C 1.274 178.870 177.584 0.021 0.000 1.169 21 A CA 2.293 54.347 52.037 0.028 0.000 0.635 21 A CB -0.794 18.221 19.000 0.025 0.000 0.810 21 A HN 1.730 nan 8.150 nan 0.000 0.446 22 T N -5.776 108.792 114.554 0.023 0.000 2.916 22 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 22 T C 0.958 175.664 174.700 0.011 0.000 1.055 22 T CA -0.010 62.099 62.100 0.015 0.000 1.009 22 T CB 1.543 70.420 68.868 0.015 0.000 1.118 22 T HN 0.332 nan 8.240 nan 0.000 0.497 23 G N 0.198 109.001 108.800 0.004 0.000 2.598 23 G HA2 0.009 3.969 3.960 -0.000 0.000 0.215 23 G HA3 0.009 3.969 3.960 -0.000 0.000 0.215 23 G C 1.192 176.091 174.900 -0.002 0.000 1.131 23 G CA 0.929 46.027 45.100 -0.003 0.000 0.785 23 G HN 1.005 nan 8.290 nan 0.000 0.539 24 T N -2.756 111.802 114.554 0.006 0.000 3.086 24 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 24 T C 0.884 175.595 174.700 0.019 0.000 1.074 24 T CA -0.222 61.884 62.100 0.009 0.000 0.988 24 T CB 0.247 69.121 68.868 0.010 0.000 0.988 24 T HN 0.270 nan 8.240 nan 0.000 0.530 25 Q N 2.359 122.175 119.800 0.026 0.000 2.377 25 Q HA 0.300 4.640 4.340 -0.000 0.000 0.249 25 Q C 0.566 176.605 176.000 0.065 0.000 1.005 25 Q CA -0.189 55.647 55.803 0.054 0.000 0.912 25 Q CB 0.764 29.542 28.738 0.067 0.000 1.223 25 Q HN 0.482 nan 8.270 nan 0.000 0.459 26 T N -0.957 113.646 114.554 0.082 0.000 3.054 26 T HA 0.143 4.493 4.350 -0.000 0.000 0.255 26 T C 0.475 175.334 174.700 0.265 0.000 1.035 26 T CA 0.308 62.457 62.100 0.081 0.000 0.941 26 T CB 0.276 69.167 68.868 0.038 0.000 1.026 26 T HN 0.558 nan 8.240 nan 0.000 0.533 27 T N -2.460 112.257 114.554 0.272 0.000 2.906 27 T HA 0.616 4.966 4.350 -0.000 0.000 0.295 27 T C 1.015 175.786 174.700 0.118 0.000 1.075 27 T CA -0.153 62.086 62.100 0.231 0.000 1.005 27 T CB 1.296 70.222 68.868 0.096 0.000 1.136 27 T HN 0.768 nan 8.240 nan 0.000 0.498 28 G N 0.902 109.638 108.800 -0.106 0.000 2.168 28 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 28 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 28 G C -0.044 174.771 174.900 -0.141 0.000 0.997 28 G CA 0.753 45.767 45.100 -0.144 0.000 0.708 28 G HN 1.328 nan 8.290 nan 0.000 0.520 29 Y N -1.198 119.105 120.300 0.005 0.000 2.282 29 Y HA 0.733 5.283 4.550 -0.000 0.000 0.335 29 Y C 0.711 176.614 175.900 0.004 0.000 1.335 29 Y CA -1.281 56.822 58.100 0.005 0.000 1.529 29 Y CB 0.781 39.246 38.460 0.008 0.000 1.429 29 Y HN 0.156 nan 8.280 nan 0.000 0.563 30 K N 1.444 121.948 120.400 0.173 0.000 2.316 30 K HA 0.684 5.004 4.320 -0.000 0.000 0.267 30 K C -0.940 175.781 176.600 0.202 0.000 1.025 30 K CA -0.604 55.737 56.287 0.089 0.000 0.896 30 K CB 0.608 33.144 32.500 0.060 0.000 1.124 30 K HN 0.935 nan 8.250 nan 0.000 0.451 31 A N 2.674 125.585 122.820 0.152 0.000 2.322 31 A HA 0.526 4.846 4.320 -0.000 0.000 0.269 31 A C 0.819 178.456 177.584 0.089 0.000 1.094 31 A CA 0.234 52.381 52.037 0.184 0.000 0.807 31 A CB 0.161 19.260 19.000 0.165 0.000 1.047 31 A HN 1.125 nan 8.150 nan 0.000 0.487 32 G N -0.480 108.365 108.800 0.074 0.000 2.295 32 G HA2 0.111 4.071 3.960 -0.000 0.000 0.287 32 G HA3 0.111 4.071 3.960 -0.000 0.000 0.287 32 G C 0.666 175.587 174.900 0.035 0.000 1.055 32 G CA 0.731 45.855 45.100 0.040 0.000 0.922 32 G HN 1.933 nan 8.290 nan 0.000 0.503 33 A N -1.098 121.748 122.820 0.043 0.000 2.140 33 A HA 0.693 5.012 4.320 -0.000 0.000 0.209 33 A C 1.152 178.750 177.584 0.023 0.000 1.181 33 A CA 0.719 52.777 52.037 0.034 0.000 0.824 33 A CB 0.341 19.369 19.000 0.046 0.000 0.879 33 A HN 0.660 nan 8.150 nan 0.000 0.480 34 L N -0.413 120.823 121.223 0.022 0.000 2.334 34 L HA 0.641 4.981 4.340 -0.000 0.000 0.272 34 L C 0.734 177.612 176.870 0.013 0.000 1.020 34 L CA -0.908 53.941 54.840 0.014 0.000 0.812 34 L CB 1.421 43.487 42.059 0.010 0.000 1.264 34 L HN 0.211 nan 8.230 nan 0.000 0.439 35 G N -0.197 108.609 108.800 0.009 0.000 2.504 35 G HA2 0.338 4.298 3.960 -0.000 0.000 0.288 35 G HA3 0.338 4.298 3.960 -0.000 0.000 0.288 35 G C 0.757 175.663 174.900 0.009 0.000 1.182 35 G CA -0.463 44.642 45.100 0.009 0.000 0.894 35 G HN 0.474 nan 8.290 nan 0.000 0.521 36 V N 0.273 120.193 119.914 0.011 0.000 2.380 36 V HA -0.153 3.967 4.120 -0.000 0.000 0.251 36 V C 2.092 178.189 176.094 0.004 0.000 1.063 36 V CA 2.716 65.022 62.300 0.009 0.000 1.055 36 V CB -0.384 31.447 31.823 0.012 0.000 0.657 36 V HN 0.702 nan 8.190 nan 0.000 0.455 37 D N -0.736 119.667 120.400 0.004 0.000 2.183 37 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 37 D C 2.196 178.496 176.300 0.000 0.000 0.969 37 D CA 1.729 55.730 54.000 0.001 0.000 0.842 37 D CB -0.224 40.577 40.800 0.002 0.000 0.957 37 D HN 0.475 nan 8.370 nan 0.000 0.484 38 T N 1.433 115.988 114.554 0.001 0.000 2.777 38 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 38 T C 2.261 176.960 174.700 -0.002 0.000 1.040 38 T CA 0.506 62.606 62.100 -0.000 0.000 1.141 38 T CB -0.160 68.709 68.868 0.001 0.000 0.868 38 T HN 0.122 nan 8.240 nan 0.000 0.444 39 L N 0.379 121.602 121.223 -0.001 0.000 2.017 39 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 39 L C 2.486 179.353 176.870 -0.005 0.000 1.073 39 L CA 1.318 56.156 54.840 -0.003 0.000 0.745 39 L CB -0.632 41.426 42.059 -0.001 0.000 0.894 39 L HN 0.270 nan 8.230 nan 0.000 0.432 40 I N 0.095 120.662 120.570 -0.004 0.000 2.286 40 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 40 I C 2.006 178.120 176.117 -0.005 0.000 1.115 40 I CA 1.117 62.413 61.300 -0.005 0.000 1.392 40 I CB -0.417 37.581 38.000 -0.005 0.000 1.065 40 I HN 0.380 nan 8.210 nan 0.000 0.418 41 N N 1.142 119.839 118.700 -0.004 0.000 2.396 41 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 41 N C 1.827 177.334 175.510 -0.005 0.000 1.028 41 N CA 1.142 54.189 53.050 -0.004 0.000 0.893 41 N CB -0.126 38.359 38.487 -0.003 0.000 0.967 41 N HN 0.318 nan 8.380 nan 0.000 0.440 42 A N 0.551 123.368 122.820 -0.006 0.000 1.969 42 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 42 A C 1.067 178.647 177.584 -0.008 0.000 1.169 42 A CA 0.931 52.964 52.037 -0.007 0.000 0.635 42 A CB -0.061 18.934 19.000 -0.008 0.000 0.810 42 A HN 0.096 nan 8.150 nan 0.000 0.445 43 V N -3.168 116.741 119.914 -0.008 0.000 2.271 43 V HA 0.286 4.406 4.120 -0.000 0.000 0.259 43 V C -2.376 173.714 176.094 -0.008 0.000 1.030 43 V CA -1.336 60.959 62.300 -0.008 0.000 0.957 43 V CB 0.669 32.486 31.823 -0.010 0.000 1.186 43 V HN 0.074 nan 8.190 nan 0.000 0.471 44 P HA -0.111 nan 4.420 nan 0.000 0.218 44 P C 1.396 178.692 177.300 -0.007 0.000 1.148 44 P CA 1.233 64.329 63.100 -0.006 0.000 0.822 44 P CB 0.374 32.071 31.700 -0.006 0.000 0.784 45 E N -0.644 119.552 120.200 -0.007 0.000 2.171 45 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 45 E C 1.964 178.559 176.600 -0.009 0.000 0.997 45 E CA 0.659 57.054 56.400 -0.008 0.000 0.810 45 E CB -1.420 28.275 29.700 -0.009 0.000 0.738 45 E HN 0.025 nan 8.360 nan 0.000 0.467 46 V N 0.949 120.857 119.914 -0.009 0.000 2.453 46 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 46 V C 1.518 177.606 176.094 -0.009 0.000 1.068 46 V CA 1.919 64.213 62.300 -0.010 0.000 1.070 46 V CB -0.177 31.639 31.823 -0.011 0.000 0.664 46 V HN 0.246 nan 8.190 nan 0.000 0.461 47 K N -0.649 119.747 120.400 -0.008 0.000 2.555 47 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 47 K C 1.672 178.268 176.600 -0.007 0.000 1.032 47 K CA 0.635 56.918 56.287 -0.007 0.000 1.004 47 K CB -0.030 32.467 32.500 -0.006 0.000 0.804 47 K HN 0.499 nan 8.250 nan 0.000 0.496 48 K N -0.086 120.310 120.400 -0.007 0.000 2.354 48 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 48 K C 1.352 177.947 176.600 -0.008 0.000 1.038 48 K CA 0.121 56.404 56.287 -0.007 0.000 1.052 48 K CB 0.508 33.004 32.500 -0.007 0.000 0.861 48 K HN 0.037 nan 8.250 nan 0.000 0.535 49 L N 0.244 121.462 121.223 -0.009 0.000 2.416 49 L HA 0.246 4.586 4.340 -0.000 0.000 0.216 49 L C 0.653 177.518 176.870 -0.008 0.000 1.098 49 L CA -0.150 54.684 54.840 -0.010 0.000 0.840 49 L CB 0.375 42.427 42.059 -0.012 0.000 0.981 49 L HN 0.052 nan 8.230 nan 0.000 0.462 50 A N -0.993 121.823 122.820 -0.008 0.000 2.515 50 A HA 0.426 4.746 4.320 -0.000 0.000 0.292 50 A C -1.424 176.156 177.584 -0.007 0.000 1.065 50 A CA -0.724 51.309 52.037 -0.007 0.000 0.641 50 A CB 0.684 19.679 19.000 -0.007 0.000 1.306 50 A HN -0.018 nan 8.150 nan 0.000 0.441 51 N N 1.142 119.838 118.700 -0.006 0.000 2.437 51 N HA 0.428 5.168 4.740 -0.000 0.000 0.243 51 N C -0.199 175.307 175.510 -0.006 0.000 1.041 51 N CA 0.106 53.153 53.050 -0.005 0.000 0.940 51 N CB 1.321 39.806 38.487 -0.004 0.000 1.133 51 N HN 0.869 nan 8.380 nan 0.000 0.506 52 V N 0.180 120.090 119.914 -0.007 0.000 2.612 52 V HA 0.642 4.762 4.120 -0.000 0.000 0.301 52 V C -0.171 175.920 176.094 -0.006 0.000 1.046 52 V CA -0.704 61.591 62.300 -0.008 0.000 0.946 52 V CB 1.491 33.309 31.823 -0.010 0.000 1.003 52 V HN 0.378 nan 8.190 nan 0.000 0.459 53 K N 2.930 123.326 120.400 -0.006 0.000 2.541 53 K HA 0.671 4.991 4.320 -0.000 0.000 0.250 53 K C -0.155 176.444 176.600 -0.003 0.000 0.950 53 K CA -0.269 56.016 56.287 -0.003 0.000 0.805 53 K CB 2.221 34.720 32.500 -0.002 0.000 1.166 53 K HN 1.107 nan 8.250 nan 0.000 0.430 54 G N 1.727 110.527 108.800 -0.000 0.000 2.356 54 G HA2 0.337 4.297 3.960 -0.000 0.000 0.298 54 G HA3 0.337 4.297 3.960 -0.000 0.000 0.298 54 G C -1.074 173.833 174.900 0.011 0.000 1.145 54 G CA -0.204 44.898 45.100 0.003 0.000 0.850 54 G HN 0.594 nan 8.290 nan 0.000 0.487 55 E N 1.008 121.220 120.200 0.020 0.000 2.256 55 E HA 0.289 4.639 4.350 -0.000 0.000 0.268 55 E C -1.004 175.632 176.600 0.060 0.000 0.877 55 E CA -0.758 55.666 56.400 0.039 0.000 0.757 55 E CB 1.790 31.519 29.700 0.049 0.000 1.183 55 E HN 0.326 nan 8.360 nan 0.000 0.418 56 Q N 4.460 124.293 119.800 0.055 0.000 2.441 56 Q HA 0.175 4.515 4.340 -0.000 0.000 0.234 56 Q C -0.362 175.693 176.000 0.092 0.000 1.078 56 Q CA -0.028 55.813 55.803 0.064 0.000 0.907 56 Q CB 0.191 28.945 28.738 0.026 0.000 1.269 56 Q HN 0.700 nan 8.270 nan 0.000 0.502 57 F N 1.952 121.893 119.950 -0.014 0.000 2.206 57 F HA 0.051 4.578 4.527 0.000 0.000 0.298 57 F C 0.436 176.228 175.800 -0.013 0.000 1.090 57 F CA 1.122 59.115 58.000 -0.012 0.000 1.323 57 F CB 0.468 39.463 39.000 -0.009 0.000 1.028 57 F HN 0.562 nan 8.300 nan 0.000 0.492 58 S N -1.283 114.488 115.700 0.119 0.000 2.669 58 S HA 0.320 4.790 4.470 -0.000 0.000 0.266 58 S C -1.373 173.253 174.600 0.043 0.000 1.149 58 S CA -1.037 57.177 58.200 0.024 0.000 0.842 58 S CB 1.293 64.532 63.200 0.066 0.000 1.160 58 S HN 0.069 nan 8.310 nan 0.000 0.487 59 N N 0.834 119.543 118.700 0.015 0.000 2.824 59 N HA 0.411 5.151 4.740 -0.000 0.000 0.224 59 N C -1.103 174.408 175.510 0.001 0.000 1.418 59 N CA -0.079 52.978 53.050 0.011 0.000 0.743 59 N CB 0.880 39.372 38.487 0.008 0.000 1.395 59 N HN 0.895 nan 8.380 nan 0.000 0.548 60 M N -0.492 119.103 119.600 -0.007 0.000 2.704 60 M HA 0.846 5.326 4.480 -0.000 0.000 0.284 60 M C -0.763 175.524 176.300 -0.022 0.000 1.275 60 M CA -1.111 54.181 55.300 -0.014 0.000 0.811 60 M CB 1.625 34.215 32.600 -0.017 0.000 1.741 60 M HN 0.031 nan 8.290 nan 0.000 0.458 61 A N 1.113 123.924 122.820 -0.014 0.000 2.363 61 A HA 0.467 4.787 4.320 -0.000 0.000 0.270 61 A C 0.993 178.563 177.584 -0.024 0.000 1.121 61 A CA -0.079 51.955 52.037 -0.005 0.000 0.800 61 A CB 0.199 19.195 19.000 -0.008 0.000 1.052 61 A HN 1.054 nan 8.150 nan 0.000 0.493 62 S N 1.370 117.055 115.700 -0.025 0.000 2.500 62 S HA -0.154 4.316 4.470 -0.000 0.000 0.239 62 S C 1.264 175.882 174.600 0.031 0.000 0.989 62 S CA 1.180 59.363 58.200 -0.028 0.000 0.951 62 S CB -0.276 62.944 63.200 0.033 0.000 0.759 62 S HN 0.841 nan 8.310 nan 0.000 0.523 63 E N 1.598 121.812 120.200 0.023 0.000 2.338 63 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 63 E C 0.680 177.285 176.600 0.009 0.000 1.007 63 E CA 0.638 57.049 56.400 0.019 0.000 0.849 63 E CB -0.506 29.197 29.700 0.004 0.000 0.774 63 E HN 0.540 nan 8.360 nan 0.000 0.506 64 N N 0.422 119.123 118.700 0.002 0.000 2.230 64 N HA 0.087 4.827 4.740 -0.000 0.000 0.202 64 N C 0.002 175.514 175.510 0.003 0.000 1.119 64 N CA -0.142 52.907 53.050 -0.002 0.000 0.851 64 N CB 0.201 38.682 38.487 -0.009 0.000 0.990 64 N HN 0.180 nan 8.380 nan 0.000 0.497 65 M N 1.531 121.139 119.600 0.013 0.000 2.238 65 M HA 0.064 4.544 4.480 -0.000 0.000 0.347 65 M C 0.332 176.644 176.300 0.020 0.000 1.173 65 M CA 0.133 55.449 55.300 0.027 0.000 1.147 65 M CB 0.553 33.193 32.600 0.066 0.000 1.547 65 M HN 0.118 nan 8.290 nan 0.000 0.455 66 T N 1.076 115.635 114.554 0.009 0.000 2.907 66 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 66 T C 0.913 175.582 174.700 -0.051 0.000 1.066 66 T CA -0.556 61.537 62.100 -0.011 0.000 1.012 66 T CB 1.229 70.094 68.868 -0.006 0.000 1.184 66 T HN 0.680 nan 8.240 nan 0.000 0.522 67 G N 0.437 109.199 108.800 -0.064 0.000 2.442 67 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 67 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 67 G C 0.966 175.781 174.900 -0.141 0.000 1.141 67 G CA 0.881 45.903 45.100 -0.130 0.000 0.763 67 G HN 0.796 nan 8.290 nan 0.000 0.554 68 D N 0.339 120.704 120.400 -0.058 0.000 2.092 68 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 68 D C 2.783 179.075 176.300 -0.015 0.000 0.994 68 D CA 1.122 55.105 54.000 -0.027 0.000 0.828 68 D CB -0.620 40.177 40.800 -0.006 0.000 0.963 68 D HN 0.233 nan 8.370 nan 0.000 0.450 69 V N 0.769 120.687 119.914 0.006 0.000 2.358 69 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 69 V C 2.670 178.812 176.094 0.080 0.000 1.047 69 V CA 0.919 63.279 62.300 0.099 0.000 1.035 69 V CB -0.437 31.458 31.823 0.120 0.000 0.658 69 V HN 0.047 nan 8.190 nan 0.000 0.452 70 V N -0.203 119.650 119.914 -0.102 0.000 2.407 70 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 70 V C 2.363 178.209 176.094 -0.414 0.000 1.055 70 V CA 1.857 63.984 62.300 -0.289 0.000 1.049 70 V CB -0.552 30.961 31.823 -0.517 0.000 0.662 70 V HN 0.494 nan 8.190 nan 0.000 0.455 71 L N 0.315 121.310 121.223 -0.380 0.000 2.017 71 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 71 L C 2.383 179.270 176.870 0.028 0.000 1.073 71 L CA 1.975 56.720 54.840 -0.158 0.000 0.745 71 L CB -0.727 41.304 42.059 -0.046 0.000 0.894 71 L HN 0.222 nan 8.230 nan 0.000 0.432 72 K N -0.924 119.525 120.400 0.081 0.000 2.057 72 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 72 K C 2.020 178.749 176.600 0.214 0.000 1.050 72 K CA 1.476 57.878 56.287 0.192 0.000 0.935 72 K CB -0.484 32.178 32.500 0.270 0.000 0.715 72 K HN 0.246 nan 8.250 nan 0.000 0.439 73 L N 1.114 122.387 121.223 0.084 0.000 2.042 73 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 73 L C 2.371 179.151 176.870 -0.150 0.000 1.076 73 L CA 1.794 56.397 54.840 -0.396 0.000 0.749 73 L CB -0.769 40.976 42.059 -0.524 0.000 0.893 73 L HN 0.066 nan 8.230 nan 0.000 0.432 74 S N -1.256 114.444 115.700 -0.001 0.000 2.368 74 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 74 S C 1.928 176.577 174.600 0.082 0.000 1.030 74 S CA 1.620 59.883 58.200 0.106 0.000 0.999 74 S CB -0.221 63.160 63.200 0.302 0.000 0.844 74 S HN 0.716 nan 8.310 nan 0.000 0.459 75 Q N -0.037 119.816 119.800 0.089 0.000 2.079 75 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 75 Q C 2.398 178.437 176.000 0.065 0.000 0.974 75 Q CA 1.286 57.137 55.803 0.080 0.000 0.840 75 Q CB -0.233 28.559 28.738 0.090 0.000 0.898 75 Q HN 0.305 nan 8.270 nan 0.000 0.430 76 R N 0.857 121.401 120.500 0.074 0.000 2.096 76 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 76 R C 1.869 178.180 176.300 0.018 0.000 1.127 76 R CA 1.301 57.445 56.100 0.073 0.000 0.968 76 R CB -0.687 29.697 30.300 0.141 0.000 0.861 76 R HN 0.116 nan 8.270 nan 0.000 0.440 77 V N 1.312 121.214 119.914 -0.020 0.000 2.548 77 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 77 V C 1.929 178.023 176.094 0.000 0.000 1.055 77 V CA 1.801 64.083 62.300 -0.029 0.000 1.065 77 V CB -0.595 31.200 31.823 -0.047 0.000 0.681 77 V HN 0.394 nan 8.190 nan 0.000 0.462 78 N N 0.073 118.784 118.700 0.018 0.000 2.188 78 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 78 N C 1.854 177.375 175.510 0.018 0.000 1.018 78 N CA 1.262 54.325 53.050 0.021 0.000 0.858 78 N CB -0.006 38.499 38.487 0.030 0.000 0.989 78 N HN 0.608 nan 8.380 nan 0.000 0.426 79 E N 0.820 121.034 120.200 0.023 0.000 2.031 79 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 79 E C 2.176 178.785 176.600 0.015 0.000 0.994 79 E CA 0.681 57.094 56.400 0.022 0.000 0.800 79 E CB -0.092 29.627 29.700 0.031 0.000 0.752 79 E HN 0.266 nan 8.360 nan 0.000 0.447 80 L N 0.454 121.684 121.223 0.012 0.000 2.012 80 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 80 L C 2.354 179.225 176.870 0.002 0.000 1.073 80 L CA 0.588 55.431 54.840 0.005 0.000 0.748 80 L CB -0.282 41.776 42.059 -0.002 0.000 0.891 80 L HN 0.175 nan 8.230 nan 0.000 0.431 81 L N -0.248 120.976 121.223 0.001 0.000 2.362 81 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 81 L C 2.545 179.417 176.870 0.003 0.000 1.134 81 L CA 1.584 56.424 54.840 0.001 0.000 0.807 81 L CB -1.190 40.871 42.059 0.002 0.000 0.927 81 L HN 0.156 nan 8.230 nan 0.000 0.447 82 A N -1.023 121.800 122.820 0.005 0.000 2.067 82 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 82 A C 1.395 178.981 177.584 0.004 0.000 1.156 82 A CA 0.235 52.275 52.037 0.005 0.000 0.683 82 A CB -0.261 18.744 19.000 0.007 0.000 0.808 82 A HN 0.288 nan 8.150 nan 0.000 0.455 83 R N 0.302 120.804 120.500 0.004 0.000 2.582 83 R HA 0.213 4.553 4.340 -0.000 0.000 0.271 83 R C -0.534 175.767 176.300 0.002 0.000 1.078 83 R CA -0.246 55.856 56.100 0.003 0.000 1.127 83 R CB 0.296 30.599 30.300 0.004 0.000 1.038 83 R HN 0.141 nan 8.270 nan 0.000 0.500 84 D N 0.748 121.149 120.400 0.002 0.000 2.323 84 D HA -0.088 4.552 4.640 -0.000 0.000 0.209 84 D C 0.655 176.955 176.300 0.001 0.000 0.973 84 D CA 0.971 54.971 54.000 0.001 0.000 0.874 84 D CB 0.072 40.872 40.800 0.001 0.000 0.930 84 D HN 0.540 nan 8.370 nan 0.000 0.521 85 D N 0.096 120.496 120.400 0.001 0.000 2.342 85 D HA -0.005 4.635 4.640 -0.000 0.000 0.221 85 D C 0.048 176.347 176.300 -0.001 0.000 1.101 85 D CA -0.115 53.885 54.000 0.000 0.000 0.837 85 D CB 0.308 41.108 40.800 0.001 0.000 0.938 85 D HN -0.111 nan 8.370 nan 0.000 0.508 86 V N 1.541 121.454 119.914 -0.001 0.000 2.407 86 V HA 0.133 4.253 4.120 -0.000 0.000 0.291 86 V C 0.139 176.232 176.094 -0.003 0.000 1.018 86 V CA -0.612 61.686 62.300 -0.003 0.000 0.842 86 V CB 2.044 33.864 31.823 -0.003 0.000 0.996 86 V HN -0.058 nan 8.190 nan 0.000 0.426 87 D N 3.442 123.840 120.400 -0.003 0.000 2.355 87 D HA 0.257 4.897 4.640 -0.000 0.000 0.206 87 D C 0.806 177.105 176.300 -0.001 0.000 1.010 87 D CA 0.937 54.937 54.000 -0.001 0.000 0.875 87 D CB 1.619 42.419 40.800 0.000 0.000 0.966 87 D HN 0.691 nan 8.370 nan 0.000 0.512 88 G N -0.280 108.517 108.800 -0.006 0.000 2.576 88 G HA2 0.463 4.423 3.960 -0.000 0.000 0.290 88 G HA3 0.463 4.423 3.960 -0.000 0.000 0.290 88 G C -1.797 173.088 174.900 -0.024 0.000 1.442 88 G CA -0.442 44.652 45.100 -0.010 0.000 0.792 88 G HN -0.068 nan 8.290 nan 0.000 0.491 89 V N -0.170 119.720 119.914 -0.039 0.000 2.709 89 V HA 0.675 4.795 4.120 -0.000 0.000 0.308 89 V C -0.480 175.552 176.094 -0.103 0.000 1.062 89 V CA -0.746 61.511 62.300 -0.071 0.000 0.901 89 V CB 1.897 33.667 31.823 -0.089 0.000 1.003 89 V HN 0.685 nan 8.190 nan 0.000 0.425 90 V N 5.644 125.489 119.914 -0.115 0.000 2.448 90 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 90 V C -0.369 175.603 176.094 -0.204 0.000 1.025 90 V CA -0.377 61.841 62.300 -0.137 0.000 0.859 90 V CB 1.771 33.547 31.823 -0.078 0.000 0.988 90 V HN 0.689 nan 8.190 nan 0.000 0.431 91 I N 4.528 124.891 120.570 -0.345 0.000 2.354 91 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 91 I C 0.594 176.591 176.117 -0.201 0.000 1.007 91 I CA -0.338 60.720 61.300 -0.403 0.000 1.167 91 I CB 1.982 39.426 38.000 -0.926 0.000 1.320 91 I HN 0.695 nan 8.210 nan 0.000 0.458 92 T N 2.586 117.102 114.554 -0.063 0.000 2.851 92 T HA 0.322 4.671 4.350 -0.000 0.000 0.298 92 T C -0.365 174.416 174.700 0.135 0.000 0.977 92 T CA -0.249 61.872 62.100 0.034 0.000 1.126 92 T CB 1.086 69.966 68.868 0.021 0.000 0.916 92 T HN 0.542 nan 8.240 nan 0.000 0.529 93 H N 0.877 119.997 119.070 0.083 0.000 3.008 93 H HA 0.513 5.069 4.556 0.000 0.000 0.354 93 H C 0.258 175.657 175.328 0.118 0.000 1.252 93 H CA -0.345 55.785 56.048 0.136 0.000 1.117 93 H CB 1.821 31.754 29.762 0.284 0.000 1.857 93 H HN 0.980 nan 8.280 nan 0.000 0.547 94 G N -0.175 108.686 108.800 0.101 0.000 2.606 94 G HA2 0.205 4.165 3.960 -0.000 0.000 0.252 94 G HA3 0.205 4.165 3.960 -0.000 0.000 0.252 94 G C 1.032 176.152 174.900 0.366 0.000 1.206 94 G CA 0.299 45.512 45.100 0.187 0.000 0.861 94 G HN 0.661 nan 8.290 nan 0.000 0.561 95 T N -1.923 112.806 114.554 0.292 0.000 2.978 95 T HA -0.044 4.305 4.350 -0.000 0.000 0.262 95 T C 1.531 176.438 174.700 0.344 0.000 1.063 95 T CA 1.336 63.668 62.100 0.387 0.000 1.140 95 T CB -0.105 69.017 68.868 0.424 0.000 0.886 95 T HN 0.314 nan 8.240 nan 0.000 0.470 96 D N 2.622 123.156 120.400 0.223 0.000 2.116 96 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 96 D C 1.931 178.315 176.300 0.139 0.000 0.998 96 D CA 2.177 56.264 54.000 0.145 0.000 0.836 96 D CB -0.424 40.433 40.800 0.096 0.000 0.951 96 D HN 0.720 nan 8.370 nan 0.000 0.449 97 T N -2.521 112.143 114.554 0.184 0.000 3.252 97 T HA 0.232 4.582 4.350 -0.000 0.000 0.286 97 T C 1.335 176.080 174.700 0.075 0.000 1.013 97 T CA -0.284 61.895 62.100 0.133 0.000 0.914 97 T CB 0.247 69.192 68.868 0.127 0.000 1.131 97 T HN -0.086 nan 8.240 nan 0.000 0.529 98 V N 2.467 122.416 119.914 0.058 0.000 2.594 98 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 98 V C 2.580 178.466 176.094 -0.348 0.000 1.069 98 V CA 2.473 64.588 62.300 -0.308 0.000 1.082 98 V CB -0.361 31.371 31.823 -0.151 0.000 0.680 98 V HN 0.800 nan 8.190 nan 0.000 0.469 99 E N -0.775 119.351 120.200 -0.124 0.000 2.204 99 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 99 E C 1.856 178.244 176.600 -0.353 0.000 0.989 99 E CA 1.618 57.905 56.400 -0.189 0.000 0.824 99 E CB -0.306 29.363 29.700 -0.053 0.000 0.756 99 E HN 0.737 nan 8.360 nan 0.000 0.477 100 E N 1.033 121.085 120.200 -0.248 0.000 2.051 100 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 100 E C 2.223 178.752 176.600 -0.117 0.000 0.979 100 E CA 1.308 57.611 56.400 -0.161 0.000 0.803 100 E CB 0.120 29.778 29.700 -0.070 0.000 0.761 100 E HN 0.154 nan 8.360 nan 0.000 0.451 101 S N 0.770 116.335 115.700 -0.224 0.000 2.368 101 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 101 S C 2.114 176.496 174.600 -0.363 0.000 1.029 101 S CA 0.883 58.949 58.200 -0.225 0.000 0.988 101 S CB -0.161 62.886 63.200 -0.255 0.000 0.838 101 S HN 0.354 nan 8.310 nan 0.000 0.462 102 A N 0.517 122.847 122.820 -0.816 0.000 1.933 102 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 102 A C 1.986 179.458 177.584 -0.187 0.000 1.175 102 A CA 1.407 52.889 52.037 -0.925 0.000 0.628 102 A CB -0.819 17.579 19.000 -1.004 0.000 0.814 102 A HN 0.542 nan 8.150 nan 0.000 0.444 103 Y N -1.069 119.086 120.300 -0.241 0.000 2.263 103 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 103 Y C 1.878 177.789 175.900 0.019 0.000 1.130 103 Y CA 0.864 58.914 58.100 -0.083 0.000 1.179 103 Y CB -0.646 37.736 38.460 -0.130 0.000 0.998 103 Y HN 0.351 nan 8.280 nan 0.000 0.532 104 F N -0.213 119.632 119.950 -0.176 0.000 2.102 104 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 104 F C 1.838 177.553 175.800 -0.142 0.000 1.105 104 F CA 1.633 59.503 58.000 -0.218 0.000 1.239 104 F CB -0.557 38.366 39.000 -0.128 0.000 0.991 104 F HN 0.035 nan 8.300 nan 0.000 0.474 105 L N -0.434 120.925 121.223 0.227 0.000 2.217 105 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 105 L C 2.301 179.237 176.870 0.109 0.000 1.107 105 L CA 1.591 56.553 54.840 0.203 0.000 0.783 105 L CB -1.136 41.112 42.059 0.314 0.000 0.919 105 L HN 0.230 nan 8.230 nan 0.000 0.442 106 H N -0.650 118.412 119.070 -0.014 0.000 2.421 106 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 106 H C 1.853 177.158 175.328 -0.038 0.000 1.087 106 H CA 1.674 57.724 56.048 0.003 0.000 1.330 106 H CB 0.099 29.895 29.762 0.058 0.000 1.388 106 H HN 0.270 nan 8.280 nan 0.000 0.526 107 L N -0.818 120.285 121.223 -0.200 0.000 2.477 107 L HA 0.091 4.431 4.340 -0.000 0.000 0.220 107 L C 1.689 178.446 176.870 -0.189 0.000 1.106 107 L CA 1.099 55.782 54.840 -0.262 0.000 0.851 107 L CB 0.221 41.947 42.059 -0.554 0.000 0.994 107 L HN 0.427 nan 8.230 nan 0.000 0.462 108 T N -5.077 109.366 114.554 -0.185 0.000 3.004 108 T HA 0.219 4.569 4.350 -0.000 0.000 0.266 108 T C 0.449 175.135 174.700 -0.024 0.000 0.986 108 T CA -0.139 61.891 62.100 -0.117 0.000 0.902 108 T CB 0.154 68.913 68.868 -0.183 0.000 1.118 108 T HN -0.126 nan 8.240 nan 0.000 0.522 109 V N 3.410 123.325 119.914 0.001 0.000 2.432 109 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 109 V C 0.204 176.302 176.094 0.007 0.000 1.046 109 V CA -0.548 61.766 62.300 0.023 0.000 0.945 109 V CB 0.871 32.724 31.823 0.049 0.000 0.992 109 V HN 0.279 nan 8.190 nan 0.000 0.471 110 K N 3.643 124.044 120.400 0.003 0.000 2.765 110 K HA 0.413 4.733 4.320 -0.000 0.000 0.246 110 K C -0.105 176.494 176.600 -0.001 0.000 1.254 110 K CA 0.136 56.418 56.287 -0.007 0.000 1.219 110 K CB 0.699 33.191 32.500 -0.012 0.000 1.747 110 K HN 0.587 nan 8.250 nan 0.000 0.372 111 S N -0.043 115.662 115.700 0.007 0.000 2.565 111 S HA 0.269 4.739 4.470 -0.000 0.000 0.269 111 S C -0.556 174.056 174.600 0.021 0.000 1.153 111 S CA -0.560 57.645 58.200 0.010 0.000 0.835 111 S CB 1.345 64.552 63.200 0.011 0.000 1.122 111 S HN 0.228 nan 8.310 nan 0.000 0.462 112 D N 1.425 121.834 120.400 0.016 0.000 2.354 112 D HA 0.204 4.844 4.640 -0.000 0.000 0.209 112 D C -0.005 176.309 176.300 0.023 0.000 1.015 112 D CA 0.496 54.511 54.000 0.025 0.000 0.867 112 D CB 0.243 41.050 40.800 0.012 0.000 0.933 112 D HN 0.410 nan 8.370 nan 0.000 0.520 113 K N 1.551 121.962 120.400 0.017 0.000 2.436 113 K HA 0.149 4.469 4.320 -0.000 0.000 0.275 113 K C -2.448 174.165 176.600 0.021 0.000 0.999 113 K CA -1.298 54.998 56.287 0.015 0.000 0.980 113 K CB 0.235 32.740 32.500 0.008 0.000 0.919 113 K HN -0.094 nan 8.250 nan 0.000 0.484 114 P HA -0.024 nan 4.420 nan 0.000 0.264 114 P C -1.040 176.272 177.300 0.019 0.000 1.193 114 P CA 0.007 63.125 63.100 0.029 0.000 0.763 114 P CB 0.553 32.274 31.700 0.034 0.000 0.810 115 V N 5.378 125.313 119.914 0.035 0.000 2.409 115 V HA 0.243 4.363 4.120 -0.000 0.000 0.290 115 V C -0.143 175.977 176.094 0.044 0.000 1.017 115 V CA -0.511 61.796 62.300 0.013 0.000 0.841 115 V CB 1.999 33.852 31.823 0.050 0.000 1.003 115 V HN 0.192 nan 8.190 nan 0.000 0.426 116 V N 5.620 125.520 119.914 -0.023 0.000 2.409 116 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 116 V C -0.500 175.558 176.094 -0.060 0.000 1.020 116 V CA -0.571 61.742 62.300 0.021 0.000 0.848 116 V CB 1.620 33.451 31.823 0.014 0.000 0.990 116 V HN 0.622 nan 8.190 nan 0.000 0.430 117 F N 3.728 123.651 119.950 -0.045 0.000 2.394 117 F HA 0.637 5.164 4.527 -0.000 0.000 0.340 117 F C 0.237 175.991 175.800 -0.077 0.000 1.105 117 F CA -0.144 57.818 58.000 -0.065 0.000 1.124 117 F CB 1.778 40.711 39.000 -0.112 0.000 1.145 117 F HN 0.301 nan 8.300 nan 0.000 0.505 118 V N 3.153 123.115 119.914 0.080 0.000 2.789 118 V HA 0.937 5.057 4.120 -0.000 0.000 0.311 118 V C -1.031 175.093 176.094 0.050 0.000 1.073 118 V CA -0.325 61.989 62.300 0.024 0.000 0.921 118 V CB 1.564 33.385 31.823 -0.003 0.000 1.009 118 V HN 0.977 nan 8.190 nan 0.000 0.426 119 A N 4.467 127.292 122.820 0.008 0.000 2.525 119 A HA 1.108 5.428 4.320 -0.000 0.000 0.291 119 A C -0.672 176.936 177.584 0.040 0.000 1.268 119 A CA -0.280 51.787 52.037 0.049 0.000 0.712 119 A CB 1.762 20.794 19.000 0.054 0.000 1.320 119 A HN 2.325 nan 8.150 nan 0.000 0.456 120 A N -1.043 121.822 122.820 0.075 0.000 2.566 120 A HA 0.585 4.905 4.320 -0.000 0.000 0.297 120 A C -0.160 177.476 177.584 0.086 0.000 1.059 120 A CA -0.391 51.681 52.037 0.060 0.000 0.691 120 A CB 0.878 19.887 19.000 0.015 0.000 1.282 120 A HN 0.651 nan 8.150 nan 0.000 0.401 121 M N 0.418 120.069 119.600 0.084 0.000 2.476 121 M HA 0.145 4.625 4.480 -0.000 0.000 0.262 121 M C 0.738 177.043 176.300 0.008 0.000 1.111 121 M CA 1.119 56.472 55.300 0.089 0.000 1.127 121 M CB -0.599 32.064 32.600 0.104 0.000 1.376 121 M HN 0.685 nan 8.290 nan 0.000 0.465 122 R N 0.760 121.227 120.500 -0.054 0.000 2.589 122 R HA 0.397 4.737 4.340 -0.000 0.000 0.293 122 R C -2.309 173.833 176.300 -0.263 0.000 0.963 122 R CA -1.764 54.245 56.100 -0.152 0.000 0.905 122 R CB 1.106 31.353 30.300 -0.088 0.000 1.144 122 R HN -0.047 nan 8.270 nan 0.000 0.459 123 P HA -0.058 nan 4.420 nan 0.000 0.269 123 P C -0.102 177.075 177.300 -0.205 0.000 1.217 123 P CA 0.202 63.022 63.100 -0.467 0.000 0.783 123 P CB 0.706 32.048 31.700 -0.597 0.000 0.898 124 A N 2.204 124.946 122.820 -0.131 0.000 2.125 124 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 124 A C 1.675 179.225 177.584 -0.057 0.000 1.156 124 A CA 1.961 53.956 52.037 -0.071 0.000 0.671 124 A CB -1.519 17.456 19.000 -0.042 0.000 0.794 124 A HN 0.666 nan 8.150 nan 0.000 0.459 125 T N -2.832 111.684 114.554 -0.064 0.000 3.107 125 T HA 0.563 4.913 4.350 -0.000 0.000 0.249 125 T C 0.667 175.342 174.700 -0.041 0.000 1.096 125 T CA 0.324 62.401 62.100 -0.040 0.000 1.012 125 T CB -0.241 68.613 68.868 -0.023 0.000 0.977 125 T HN 0.525 nan 8.240 nan 0.000 0.527 126 A N 1.406 124.188 122.820 -0.063 0.000 2.340 126 A HA 0.641 4.961 4.320 -0.000 0.000 0.268 126 A C 0.271 177.834 177.584 -0.035 0.000 1.100 126 A CA -0.812 51.193 52.037 -0.053 0.000 0.803 126 A CB -0.017 18.934 19.000 -0.080 0.000 1.043 126 A HN 0.554 nan 8.150 nan 0.000 0.488 127 I N 1.469 122.026 120.570 -0.023 0.000 2.683 127 I HA 0.013 4.183 4.170 -0.000 0.000 0.286 127 I C 0.741 176.848 176.117 -0.017 0.000 1.175 127 I CA 0.801 62.092 61.300 -0.016 0.000 1.429 127 I CB 0.338 38.333 38.000 -0.009 0.000 1.371 127 I HN 0.813 nan 8.210 nan 0.000 0.569 128 S N 3.650 119.341 115.700 -0.016 0.000 3.698 128 S HA -0.173 4.297 4.470 -0.000 0.000 0.338 128 S C 0.351 174.939 174.600 -0.020 0.000 1.089 128 S CA 0.360 58.551 58.200 -0.014 0.000 0.991 128 S CB -1.114 62.080 63.200 -0.009 0.000 0.909 128 S HN 0.908 nan 8.310 nan 0.000 0.485 129 A N 1.468 124.272 122.820 -0.027 0.000 2.511 129 A HA 0.356 4.676 4.320 -0.000 0.000 0.242 129 A C 1.274 178.843 177.584 -0.025 0.000 1.069 129 A CA 0.384 52.399 52.037 -0.037 0.000 0.763 129 A CB 0.251 19.223 19.000 -0.046 0.000 1.001 129 A HN 0.572 nan 8.150 nan 0.000 0.498 130 D N 2.674 123.061 120.400 -0.021 0.000 2.333 130 D HA -0.027 4.612 4.640 -0.000 0.000 0.208 130 D C 1.494 177.788 176.300 -0.010 0.000 0.984 130 D CA 0.980 54.975 54.000 -0.009 0.000 0.873 130 D CB -0.663 40.140 40.800 0.005 0.000 0.935 130 D HN 0.566 nan 8.370 nan 0.000 0.521 131 G N 2.240 111.031 108.800 -0.016 0.000 2.491 131 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 131 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 131 G C -0.557 174.335 174.900 -0.013 0.000 1.180 131 G CA 0.926 46.018 45.100 -0.013 0.000 0.774 131 G HN 0.332 nan 8.290 nan 0.000 0.562 132 P HA -0.176 nan 4.420 nan 0.000 0.214 132 P C 2.028 179.320 177.300 -0.013 0.000 1.169 132 P CA 1.621 64.713 63.100 -0.014 0.000 0.908 132 P CB -0.135 31.557 31.700 -0.014 0.000 0.791 133 M N -0.839 118.753 119.600 -0.014 0.000 2.159 133 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 133 M C 1.466 177.756 176.300 -0.017 0.000 1.063 133 M CA 1.766 57.057 55.300 -0.015 0.000 1.110 133 M CB -1.206 31.385 32.600 -0.014 0.000 1.374 133 M HN -0.199 nan 8.290 nan 0.000 0.411 134 N N 0.229 118.920 118.700 -0.016 0.000 2.084 134 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 134 N C 1.640 177.139 175.510 -0.019 0.000 1.030 134 N CA 1.529 54.568 53.050 -0.019 0.000 0.849 134 N CB -0.771 37.708 38.487 -0.014 0.000 1.012 134 N HN 0.364 nan 8.380 nan 0.000 0.423 135 L N 0.824 122.038 121.223 -0.015 0.000 2.046 135 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 135 L C 2.051 178.911 176.870 -0.017 0.000 1.077 135 L CA 1.195 56.025 54.840 -0.015 0.000 0.747 135 L CB -0.887 41.164 42.059 -0.013 0.000 0.896 135 L HN 0.103 nan 8.230 nan 0.000 0.432 136 L N -0.330 120.883 121.223 -0.017 0.000 2.042 136 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 136 L C 2.427 179.286 176.870 -0.020 0.000 1.076 136 L CA 1.861 56.691 54.840 -0.017 0.000 0.749 136 L CB -0.568 41.482 42.059 -0.016 0.000 0.893 136 L HN 0.393 nan 8.230 nan 0.000 0.432 137 E N -0.824 119.363 120.200 -0.023 0.000 2.106 137 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 137 E C 2.173 178.758 176.600 -0.025 0.000 0.984 137 E CA 0.934 57.317 56.400 -0.028 0.000 0.806 137 E CB -0.265 29.415 29.700 -0.034 0.000 0.750 137 E HN 0.649 nan 8.360 nan 0.000 0.458 138 A N 0.940 123.747 122.820 -0.021 0.000 1.877 138 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 138 A C 2.496 180.072 177.584 -0.014 0.000 1.186 138 A CA 1.200 53.228 52.037 -0.016 0.000 0.620 138 A CB -0.682 18.306 19.000 -0.020 0.000 0.822 138 A HN 0.113 nan 8.150 nan 0.000 0.443 139 V N 0.229 120.133 119.914 -0.017 0.000 2.295 139 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 139 V C 2.659 178.747 176.094 -0.011 0.000 1.049 139 V CA 2.315 64.606 62.300 -0.015 0.000 1.024 139 V CB -0.864 30.950 31.823 -0.016 0.000 0.648 139 V HN 0.704 nan 8.190 nan 0.000 0.447 140 R N 0.017 120.509 120.500 -0.014 0.000 2.083 140 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 140 R C 2.188 178.484 176.300 -0.006 0.000 1.137 140 R CA 2.071 58.162 56.100 -0.015 0.000 0.951 140 R CB -0.409 29.875 30.300 -0.026 0.000 0.851 140 R HN 0.388 nan 8.270 nan 0.000 0.434 141 V N 1.078 120.991 119.914 -0.002 0.000 2.358 141 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 141 V C 2.521 178.646 176.094 0.051 0.000 1.047 141 V CA 1.843 64.161 62.300 0.030 0.000 1.035 141 V CB -0.693 31.152 31.823 0.036 0.000 0.658 141 V HN 0.579 nan 8.190 nan 0.000 0.452 142 A N 0.441 123.277 122.820 0.026 0.000 1.933 142 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 142 A C 2.278 179.873 177.584 0.019 0.000 1.175 142 A CA 1.856 53.904 52.037 0.020 0.000 0.628 142 A CB -0.910 18.088 19.000 -0.002 0.000 0.814 142 A HN 0.555 nan 8.150 nan 0.000 0.444 143 G N -1.257 107.551 108.800 0.013 0.000 2.880 143 G HA2 0.094 4.053 3.960 -0.000 0.000 0.209 143 G HA3 0.094 4.053 3.960 -0.000 0.000 0.209 143 G C 0.220 175.130 174.900 0.017 0.000 1.157 143 G CA 0.447 45.553 45.100 0.010 0.000 0.779 143 G HN 0.425 nan 8.290 nan 0.000 0.539 144 D N 0.745 121.164 120.400 0.032 0.000 2.264 144 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 144 D C 1.405 177.737 176.300 0.052 0.000 1.113 144 D CA -0.454 53.572 54.000 0.043 0.000 0.871 144 D CB 1.541 42.378 40.800 0.061 0.000 1.167 144 D HN 0.118 nan 8.370 nan 0.000 0.447 145 K N 2.466 122.888 120.400 0.037 0.000 2.365 145 K HA -0.116 4.204 4.320 -0.000 0.000 0.199 145 K C 1.505 178.123 176.600 0.031 0.000 1.045 145 K CA 1.108 57.412 56.287 0.028 0.000 0.962 145 K CB -0.264 32.246 32.500 0.016 0.000 0.759 145 K HN 0.410 nan 8.250 nan 0.000 0.469 146 Q N 0.574 120.412 119.800 0.064 0.000 2.291 146 Q HA 0.044 4.384 4.340 -0.000 0.000 0.205 146 Q C 1.254 177.241 176.000 -0.021 0.000 0.970 146 Q CA 1.201 57.041 55.803 0.063 0.000 0.876 146 Q CB -0.021 28.835 28.738 0.196 0.000 0.935 146 Q HN 0.362 nan 8.270 nan 0.000 0.455 147 S N 0.328 116.062 115.700 0.056 0.000 2.561 147 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 147 S C 0.402 174.980 174.600 -0.037 0.000 0.977 147 S CA 0.132 58.337 58.200 0.009 0.000 0.926 147 S CB 0.058 63.346 63.200 0.146 0.000 0.769 147 S HN 0.273 nan 8.310 nan 0.000 0.533 148 R N 0.639 121.124 120.500 -0.025 0.000 2.643 148 R HA 0.364 4.704 4.340 -0.000 0.000 0.270 148 R C 1.325 177.613 176.300 -0.021 0.000 1.061 148 R CA 0.583 56.676 56.100 -0.012 0.000 1.107 148 R CB -0.023 30.275 30.300 -0.003 0.000 0.999 148 R HN 0.250 nan 8.270 nan 0.000 0.460 149 G N 1.712 110.522 108.800 0.016 0.000 2.153 149 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.252 149 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.252 149 G C 0.677 175.632 174.900 0.090 0.000 0.994 149 G CA 0.393 45.530 45.100 0.060 0.000 0.698 149 G HN 0.664 nan 8.290 nan 0.000 0.521 150 R N 0.053 120.552 120.500 -0.001 0.000 2.334 150 R HA 0.451 4.791 4.340 -0.000 0.000 0.216 150 R C 1.514 177.684 176.300 -0.218 0.000 0.905 150 R CA 0.617 56.670 56.100 -0.078 0.000 1.064 150 R CB 0.305 30.525 30.300 -0.134 0.000 1.046 150 R HN 1.449 nan 8.270 nan 0.000 0.508 151 G N 0.545 109.196 108.800 -0.248 0.000 2.757 151 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.638 151 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.638 151 G C -0.440 174.488 174.900 0.048 0.000 1.344 151 G CA -0.839 44.047 45.100 -0.357 0.000 0.855 151 G HN -0.005 nan 8.290 nan 0.000 0.537 152 V N 1.155 121.253 119.914 0.307 0.000 2.715 152 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 152 V C 1.089 177.264 176.094 0.137 0.000 1.054 152 V CA 0.662 63.107 62.300 0.241 0.000 1.077 152 V CB 1.099 33.107 31.823 0.308 0.000 0.972 152 V HN 0.682 nan 8.190 nan 0.000 0.484 153 M N 4.220 123.908 119.600 0.146 0.000 2.602 153 M HA 0.594 5.074 4.480 -0.000 0.000 0.312 153 M C -1.178 175.195 176.300 0.122 0.000 1.181 153 M CA -0.795 54.569 55.300 0.106 0.000 0.910 153 M CB 2.358 35.026 32.600 0.114 0.000 1.723 153 M HN 0.285 nan 8.290 nan 0.000 0.459 154 V N 2.662 122.609 119.914 0.055 0.000 2.384 154 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 154 V C -0.604 175.477 176.094 -0.022 0.000 1.020 154 V CA -0.743 61.554 62.300 -0.004 0.000 0.850 154 V CB 1.750 33.494 31.823 -0.132 0.000 0.987 154 V HN 0.626 nan 8.190 nan 0.000 0.436 155 V N 6.832 126.727 119.914 -0.031 0.000 2.417 155 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 155 V C -0.304 175.741 176.094 -0.081 0.000 1.024 155 V CA -0.423 61.850 62.300 -0.044 0.000 0.861 155 V CB 1.593 33.405 31.823 -0.017 0.000 0.985 155 V HN 0.788 nan 8.190 nan 0.000 0.436 156 I N 3.654 124.172 120.570 -0.086 0.000 2.800 156 I HA 0.329 4.499 4.170 -0.000 0.000 0.294 156 I C 0.166 176.257 176.117 -0.044 0.000 1.538 156 I CA -0.389 60.871 61.300 -0.066 0.000 1.010 156 I CB 1.801 39.738 38.000 -0.106 0.000 1.381 156 I HN 0.825 nan 8.210 nan 0.000 0.462 157 N N 4.879 123.568 118.700 -0.019 0.000 2.714 157 N HA -0.198 4.542 4.740 -0.000 0.000 0.252 157 N C -0.351 175.112 175.510 -0.077 0.000 1.014 157 N CA 1.234 54.270 53.050 -0.022 0.000 0.735 157 N CB -0.553 37.947 38.487 0.021 0.000 0.924 157 N HN 0.865 nan 8.380 nan 0.000 0.540 158 D N -2.389 117.962 120.400 -0.082 0.000 3.046 158 D HA -0.197 4.443 4.640 -0.000 0.000 0.210 158 D C -0.337 175.855 176.300 -0.179 0.000 1.124 158 D CA 1.209 55.146 54.000 -0.104 0.000 0.986 158 D CB -0.538 40.210 40.800 -0.086 0.000 1.118 158 D HN 0.549 nan 8.370 nan 0.000 0.416 159 R N 0.182 120.532 120.500 -0.250 0.000 2.664 159 R HA 0.708 5.048 4.340 -0.000 0.000 0.286 159 R C 0.428 176.598 176.300 -0.216 0.000 0.967 159 R CA -0.706 55.130 56.100 -0.439 0.000 0.933 159 R CB 1.158 30.862 30.300 -0.993 0.000 1.146 159 R HN 0.093 nan 8.270 nan 0.000 0.468 160 I N 1.053 121.552 120.570 -0.117 0.000 2.382 160 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 160 I C 0.511 176.755 176.117 0.212 0.000 1.007 160 I CA -0.621 60.710 61.300 0.052 0.000 1.142 160 I CB 2.031 40.075 38.000 0.074 0.000 1.289 160 I HN 0.561 nan 8.210 nan 0.000 0.453 161 G N 3.119 112.047 108.800 0.215 0.000 2.432 161 G HA2 0.438 4.397 3.960 -0.000 0.000 0.331 161 G HA3 0.438 4.397 3.960 -0.000 0.000 0.331 161 G C -0.796 174.180 174.900 0.127 0.000 1.170 161 G CA -0.445 44.811 45.100 0.261 0.000 0.943 161 G HN 0.467 nan 8.290 nan 0.000 0.483 162 S N 0.212 115.967 115.700 0.091 0.000 2.548 162 S HA 0.410 4.880 4.470 -0.000 0.000 0.277 162 S C 1.727 176.222 174.600 -0.174 0.000 1.315 162 S CA 0.220 58.380 58.200 -0.067 0.000 1.050 162 S CB 0.979 64.095 63.200 -0.141 0.000 0.918 162 S HN 1.142 nan 8.310 nan 0.000 0.497 163 A N 4.864 127.513 122.820 -0.285 0.000 2.032 163 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 163 A C 2.076 179.490 177.584 -0.282 0.000 1.165 163 A CA 1.931 53.813 52.037 -0.258 0.000 0.645 163 A CB -0.588 18.257 19.000 -0.258 0.000 0.807 163 A HN 0.857 nan 8.150 nan 0.000 0.453 164 R N -1.710 118.423 120.500 -0.613 0.000 2.115 164 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 164 R C 1.202 177.088 176.300 -0.690 0.000 1.100 164 R CA 1.767 57.449 56.100 -0.697 0.000 0.980 164 R CB -0.496 29.387 30.300 -0.695 0.000 0.875 164 R HN 0.561 nan 8.270 nan 0.000 0.445 165 Y N -1.321 118.805 120.300 -0.290 0.000 2.581 165 Y HA 0.333 4.883 4.550 0.000 0.000 0.271 165 Y C 0.522 176.310 175.900 -0.186 0.000 1.100 165 Y CA -1.422 56.517 58.100 -0.267 0.000 1.281 165 Y CB -0.329 38.034 38.460 -0.160 0.000 1.237 165 Y HN -0.091 nan 8.280 nan 0.000 0.514 166 I N 0.791 121.413 120.570 0.085 0.000 2.752 166 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 166 I C 0.469 176.718 176.117 0.220 0.000 1.188 166 I CA 0.825 62.220 61.300 0.158 0.000 1.427 166 I CB 0.520 38.636 38.000 0.194 0.000 1.365 166 I HN 0.125 nan 8.210 nan 0.000 0.585 167 T N 6.128 120.824 114.554 0.236 0.000 2.821 167 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 167 T C -1.112 173.578 174.700 -0.017 0.000 1.313 167 T CA -0.954 61.260 62.100 0.191 0.000 1.012 167 T CB 0.877 69.812 68.868 0.110 0.000 1.298 167 T HN 0.626 nan 8.240 nan 0.000 0.502 168 K N 2.118 122.379 120.400 -0.232 0.000 2.273 168 K HA 0.341 4.661 4.320 -0.000 0.000 0.287 168 K C 1.254 177.674 176.600 -0.299 0.000 1.089 168 K CA 0.033 55.927 56.287 -0.655 0.000 0.909 168 K CB 0.351 32.492 32.500 -0.598 0.000 1.123 168 K HN 0.725 nan 8.250 nan 0.000 0.473 169 T N 0.502 114.902 114.554 -0.258 0.000 3.065 169 T HA 0.059 4.409 4.350 -0.000 0.000 0.252 169 T C 0.454 175.088 174.700 -0.109 0.000 1.099 169 T CA -0.112 61.909 62.100 -0.132 0.000 1.063 169 T CB 0.046 68.862 68.868 -0.086 0.000 0.948 169 T HN 0.426 nan 8.240 nan 0.000 0.506 170 N N -0.054 118.564 118.700 -0.138 0.000 2.249 170 N HA 0.545 5.285 4.740 -0.000 0.000 0.296 170 N C 1.003 176.460 175.510 -0.088 0.000 1.051 170 N CA 0.125 53.123 53.050 -0.087 0.000 0.815 170 N CB 2.174 40.625 38.487 -0.060 0.000 1.487 170 N HN 0.097 nan 8.380 nan 0.000 0.475 171 A N 2.086 124.873 122.820 -0.055 0.000 1.978 171 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 171 A C 0.953 178.526 177.584 -0.018 0.000 1.170 171 A CA 2.182 54.195 52.037 -0.039 0.000 0.636 171 A CB -0.228 18.755 19.000 -0.027 0.000 0.810 171 A HN 0.770 nan 8.150 nan 0.000 0.448 172 S N -1.925 113.768 115.700 -0.011 0.000 2.865 172 S HA 0.256 4.726 4.470 -0.000 0.000 0.240 172 S C -0.012 174.600 174.600 0.020 0.000 0.795 172 S CA 0.086 58.296 58.200 0.016 0.000 1.073 172 S CB -0.793 62.425 63.200 0.030 0.000 1.393 172 S HN 0.659 nan 8.310 nan 0.000 0.491 173 T N -0.662 113.897 114.554 0.008 0.000 2.952 173 T HA 0.684 5.034 4.350 -0.000 0.000 0.286 173 T C 1.174 175.897 174.700 0.040 0.000 1.024 173 T CA -1.032 61.080 62.100 0.020 0.000 1.029 173 T CB 1.013 69.888 68.868 0.011 0.000 1.094 173 T HN 0.100 nan 8.240 nan 0.000 0.515 174 L N 0.601 121.853 121.223 0.048 0.000 2.141 174 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 174 L C 2.013 178.942 176.870 0.099 0.000 1.094 174 L CA 1.280 56.162 54.840 0.070 0.000 0.763 174 L CB -0.403 41.684 42.059 0.048 0.000 0.908 174 L HN 0.821 nan 8.230 nan 0.000 0.437 175 D N -1.869 118.578 120.400 0.077 0.000 2.370 175 D HA -0.093 4.547 4.640 -0.000 0.000 0.230 175 D C 1.648 178.007 176.300 0.098 0.000 1.143 175 D CA 0.344 54.403 54.000 0.098 0.000 0.834 175 D CB 0.075 40.918 40.800 0.071 0.000 0.944 175 D HN 0.039 nan 8.370 nan 0.000 0.504 176 T N -0.148 114.437 114.554 0.052 0.000 2.737 176 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 176 T C 0.330 174.927 174.700 -0.171 0.000 1.040 176 T CA 0.772 62.815 62.100 -0.094 0.000 1.142 176 T CB -0.478 68.258 68.868 -0.220 0.000 0.861 176 T HN 0.103 nan 8.240 nan 0.000 0.456 177 F N 2.571 122.578 119.950 0.094 0.000 2.471 177 F HA 0.491 5.018 4.527 -0.000 0.000 0.365 177 F C 0.952 176.868 175.800 0.193 0.000 1.095 177 F CA -0.257 57.817 58.000 0.124 0.000 1.174 177 F CB 0.490 39.568 39.000 0.130 0.000 1.105 177 F HN 0.002 nan 8.300 nan 0.000 0.535 178 R N 1.738 122.364 120.500 0.210 0.000 2.734 178 R HA 0.814 5.154 4.340 -0.000 0.000 0.271 178 R C -1.428 174.837 176.300 -0.057 0.000 1.021 178 R CA -1.334 54.797 56.100 0.053 0.000 0.893 178 R CB 1.934 32.240 30.300 0.011 0.000 1.244 178 R HN 0.492 nan 8.270 nan 0.000 0.464 179 A N 1.518 124.201 122.820 -0.228 0.000 2.893 179 A HA 0.287 4.607 4.320 -0.000 0.000 0.333 179 A C -0.299 177.148 177.584 -0.229 0.000 1.152 179 A CA -0.684 51.243 52.037 -0.183 0.000 0.782 179 A CB 0.101 19.004 19.000 -0.162 0.000 1.108 179 A HN 0.844 nan 8.150 nan 0.000 0.469 180 N N 0.930 119.533 118.700 -0.161 0.000 2.069 180 N HA -0.219 4.521 4.740 -0.000 0.000 0.196 180 N C 1.365 176.784 175.510 -0.152 0.000 1.024 180 N CA 2.273 55.240 53.050 -0.139 0.000 0.869 180 N CB 0.156 38.587 38.487 -0.095 0.000 1.035 180 N HN 0.693 nan 8.380 nan 0.000 0.434 181 E N -0.196 119.900 120.200 -0.173 0.000 2.340 181 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 181 E C 0.910 177.364 176.600 -0.244 0.000 0.996 181 E CA 0.574 56.866 56.400 -0.179 0.000 0.869 181 E CB 0.171 29.771 29.700 -0.166 0.000 0.835 181 E HN 0.496 nan 8.360 nan 0.000 0.493 182 E N 0.046 120.043 120.200 -0.338 0.000 2.476 182 E HA 0.235 4.585 4.350 -0.000 0.000 0.199 182 E C 0.833 177.276 176.600 -0.262 0.000 1.021 182 E CA 0.437 56.575 56.400 -0.435 0.000 0.907 182 E CB 0.633 29.750 29.700 -0.972 0.000 0.974 182 E HN 0.210 nan 8.360 nan 0.000 0.489 183 G N 0.384 109.026 108.800 -0.263 0.000 2.749 183 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 183 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 183 G C -0.783 173.950 174.900 -0.278 0.000 1.364 183 G CA -0.345 44.589 45.100 -0.276 0.000 0.888 183 G HN 0.139 nan 8.290 nan 0.000 0.566 184 Y N -0.760 119.576 120.300 0.061 0.000 2.453 184 Y HA 0.589 5.139 4.550 -0.000 0.000 0.326 184 Y C 1.764 177.735 175.900 0.118 0.000 1.186 184 Y CA -0.756 57.398 58.100 0.090 0.000 1.200 184 Y CB 1.207 39.711 38.460 0.073 0.000 1.247 184 Y HN 0.389 nan 8.280 nan 0.000 0.482 185 L N 1.043 122.461 121.223 0.326 0.000 2.141 185 L HA 0.114 4.454 4.340 -0.000 0.000 0.209 185 L C 1.030 178.112 176.870 0.352 0.000 1.094 185 L CA 1.242 56.263 54.840 0.301 0.000 0.763 185 L CB -0.346 41.892 42.059 0.299 0.000 0.908 185 L HN 0.863 nan 8.230 nan 0.000 0.437 186 G N -1.233 107.729 108.800 0.271 0.000 2.430 186 G HA2 0.467 4.427 3.960 -0.000 0.000 0.300 186 G HA3 0.467 4.427 3.960 -0.000 0.000 0.300 186 G C -1.797 173.106 174.900 0.006 0.000 1.330 186 G CA 0.091 45.264 45.100 0.121 0.000 0.813 186 G HN -0.116 nan 8.290 nan 0.000 0.487 187 V N -2.445 117.447 119.914 -0.037 0.000 3.078 187 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 187 V C -0.936 175.148 176.094 -0.017 0.000 1.138 187 V CA -1.257 61.001 62.300 -0.070 0.000 1.007 187 V CB 1.850 33.628 31.823 -0.075 0.000 1.045 187 V HN 0.794 nan 8.190 nan 0.000 0.432 188 I N 4.475 125.022 120.570 -0.038 0.000 2.405 188 I HA 0.558 4.728 4.170 -0.000 0.000 0.280 188 I C -0.782 175.355 176.117 0.032 0.000 1.027 188 I CA -0.208 61.089 61.300 -0.005 0.000 1.161 188 I CB 1.316 39.283 38.000 -0.054 0.000 1.300 188 I HN 0.392 nan 8.210 nan 0.000 0.463 189 I N 4.733 125.383 120.570 0.132 0.000 2.465 189 I HA 0.390 4.559 4.170 -0.000 0.000 0.291 189 I C 1.083 177.277 176.117 0.129 0.000 1.014 189 I CA -0.635 60.723 61.300 0.097 0.000 1.093 189 I CB 1.334 39.357 38.000 0.039 0.000 1.267 189 I HN 0.807 nan 8.210 nan 0.000 0.431 190 G N 6.156 114.991 108.800 0.059 0.000 2.305 190 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.287 190 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.287 190 G C 0.599 175.516 174.900 0.029 0.000 1.036 190 G CA 0.599 45.727 45.100 0.046 0.000 0.887 190 G HN 0.817 nan 8.290 nan 0.000 0.505 191 N N -2.096 116.610 118.700 0.010 0.000 2.800 191 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 191 N C 0.437 175.917 175.510 -0.050 0.000 1.078 191 N CA 1.945 54.984 53.050 -0.018 0.000 0.804 191 N CB -0.649 37.828 38.487 -0.017 0.000 1.135 191 N HN 1.002 nan 8.380 nan 0.000 0.565 192 R N 0.512 120.973 120.500 -0.065 0.000 2.670 192 R HA 0.625 4.965 4.340 -0.000 0.000 0.289 192 R C -0.522 175.604 176.300 -0.290 0.000 0.965 192 R CA -0.573 55.398 56.100 -0.216 0.000 0.899 192 R CB 1.177 31.295 30.300 -0.302 0.000 1.173 192 R HN 0.047 nan 8.270 nan 0.000 0.456 193 I N 3.966 124.309 120.570 -0.377 0.000 2.359 193 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 193 I C -1.031 174.781 176.117 -0.509 0.000 0.987 193 I CA -0.698 60.380 61.300 -0.371 0.000 1.225 193 I CB 1.197 38.970 38.000 -0.378 0.000 1.366 193 I HN 0.555 nan 8.210 nan 0.000 0.466 194 Y N 5.787 125.936 120.300 -0.252 0.000 2.388 194 Y HA 0.392 4.942 4.550 -0.000 0.000 0.328 194 Y C -0.557 175.242 175.900 -0.169 0.000 0.963 194 Y CA -0.671 57.342 58.100 -0.145 0.000 1.240 194 Y CB 0.631 39.048 38.460 -0.071 0.000 1.118 194 Y HN 0.344 nan 8.280 nan 0.000 0.484 195 Y N 2.990 123.368 120.300 0.130 0.000 2.304 195 Y HA 0.176 4.726 4.550 -0.000 0.000 0.328 195 Y C 1.100 177.066 175.900 0.110 0.000 1.123 195 Y CA -0.581 57.581 58.100 0.103 0.000 1.218 195 Y CB 1.351 39.849 38.460 0.064 0.000 1.207 195 Y HN 0.626 nan 8.280 nan 0.000 0.495 196 Q N 0.156 120.135 119.800 0.298 0.000 2.313 196 Q HA 0.318 4.658 4.340 -0.000 0.000 0.263 196 Q C -0.422 175.672 176.000 0.157 0.000 0.820 196 Q CA -0.087 55.831 55.803 0.192 0.000 0.974 196 Q CB 1.049 29.880 28.738 0.156 0.000 1.156 196 Q HN 0.449 nan 8.270 nan 0.000 0.517 197 N N 0.765 119.570 118.700 0.175 0.000 2.405 197 N HA 0.491 5.231 4.740 -0.000 0.000 0.285 197 N C -1.380 174.199 175.510 0.114 0.000 1.262 197 N CA -0.582 52.547 53.050 0.132 0.000 0.773 197 N CB 2.289 40.856 38.487 0.133 0.000 1.490 197 N HN -0.001 nan 8.380 nan 0.000 0.486 198 R N 0.856 121.413 120.500 0.094 0.000 2.532 198 R HA 0.463 4.803 4.340 -0.000 0.000 0.297 198 R C -0.085 176.285 176.300 0.117 0.000 0.984 198 R CA -0.717 55.429 56.100 0.075 0.000 0.884 198 R CB 1.945 32.274 30.300 0.049 0.000 1.182 198 R HN 0.613 nan 8.270 nan 0.000 0.442 199 I N -0.868 119.781 120.570 0.132 0.000 2.634 199 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 199 I C 0.038 176.255 176.117 0.166 0.000 1.124 199 I CA 0.078 61.489 61.300 0.185 0.000 1.417 199 I CB 0.750 38.808 38.000 0.097 0.000 1.396 199 I HN 0.448 nan 8.210 nan 0.000 0.571 200 D N 5.468 125.972 120.400 0.174 0.000 3.134 200 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 200 D C -0.492 175.874 176.300 0.109 0.000 1.273 200 D CA 0.085 54.157 54.000 0.119 0.000 0.904 200 D CB 0.134 40.993 40.800 0.099 0.000 1.089 200 D HN 0.411 nan 8.370 nan 0.000 0.478 201 K N -0.143 120.328 120.400 0.119 0.000 2.433 201 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 201 K C -0.149 176.465 176.600 0.023 0.000 1.015 201 K CA -0.860 55.472 56.287 0.075 0.000 0.860 201 K CB 1.677 34.250 32.500 0.121 0.000 1.359 201 K HN 0.042 nan 8.250 nan 0.000 0.452 202 L N 1.990 123.108 121.223 -0.174 0.000 2.395 202 L HA 0.346 4.686 4.340 -0.000 0.000 0.269 202 L C 0.085 176.876 176.870 -0.131 0.000 1.133 202 L CA -0.036 54.600 54.840 -0.340 0.000 0.812 202 L CB 0.352 41.964 42.059 -0.745 0.000 1.125 202 L HN 0.802 nan 8.230 nan 0.000 0.452 203 H N -1.355 117.637 119.070 -0.130 0.000 2.917 203 H HA 0.318 4.874 4.556 -0.000 0.000 0.299 203 H C 0.270 175.491 175.328 -0.178 0.000 1.418 203 H CA -0.431 55.478 56.048 -0.231 0.000 1.138 203 H CB 0.297 29.686 29.762 -0.622 0.000 1.830 203 H HN 0.651 nan 8.280 nan 0.000 0.514 204 T N -2.057 112.478 114.554 -0.031 0.000 12.930 204 T HA -0.420 3.930 4.350 -0.000 0.000 0.400 204 T C 1.814 176.483 174.700 -0.052 0.000 1.463 204 T CA 3.917 66.016 62.100 -0.002 0.000 2.252 204 T CB -2.527 66.410 68.868 0.116 0.000 2.673 204 T HN 1.555 nan 8.240 nan 0.000 0.523 205 T N -0.107 114.410 114.554 -0.061 0.000 3.051 205 T HA 0.068 4.418 4.350 -0.000 0.000 0.269 205 T C 1.565 176.202 174.700 -0.105 0.000 1.127 205 T CA 1.104 63.161 62.100 -0.072 0.000 1.107 205 T CB -0.282 68.552 68.868 -0.057 0.000 0.898 205 T HN 0.680 nan 8.240 nan 0.000 0.517 206 R N 0.863 121.268 120.500 -0.157 0.000 2.546 206 R HA 0.355 4.695 4.340 -0.000 0.000 0.320 206 R C 0.432 176.669 176.300 -0.104 0.000 1.021 206 R CA -0.081 55.926 56.100 -0.155 0.000 1.088 206 R CB 0.604 30.767 30.300 -0.228 0.000 1.278 206 R HN 0.378 nan 8.270 nan 0.000 0.557 207 S N 0.430 116.094 115.700 -0.059 0.000 2.617 207 S HA 0.184 4.654 4.470 -0.000 0.000 0.283 207 S C 1.314 175.802 174.600 -0.187 0.000 1.189 207 S CA -0.674 57.533 58.200 0.012 0.000 1.036 207 S CB 1.694 64.917 63.200 0.038 0.000 1.014 207 S HN 0.098 nan 8.310 nan 0.000 0.522 208 V N 1.814 121.451 119.914 -0.462 0.000 3.608 208 V HA 0.457 4.577 4.120 -0.000 0.000 0.269 208 V C -0.076 175.640 176.094 -0.629 0.000 1.245 208 V CA 0.048 62.027 62.300 -0.534 0.000 1.138 208 V CB -1.135 30.347 31.823 -0.570 0.000 0.841 208 V HN 0.624 nan 8.190 nan 0.000 0.451 209 F N 2.055 121.825 119.950 -0.300 0.000 2.438 209 F HA 0.600 5.127 4.527 -0.000 0.000 0.356 209 F C 0.257 175.929 175.800 -0.212 0.000 1.099 209 F CA -0.891 56.922 58.000 -0.310 0.000 1.185 209 F CB 0.525 39.245 39.000 -0.467 0.000 1.115 209 F HN 0.118 nan 8.300 nan 0.000 0.526 210 D N 2.147 122.552 120.400 0.009 0.000 2.593 210 D HA 0.385 5.025 4.640 -0.000 0.000 0.251 210 D C 0.432 176.745 176.300 0.021 0.000 1.140 210 D CA -0.543 53.456 54.000 -0.003 0.000 0.855 210 D CB 1.538 42.329 40.800 -0.014 0.000 1.267 210 D HN 0.306 nan 8.370 nan 0.000 0.532 211 V N 1.501 121.435 119.914 0.032 0.000 3.506 211 V HA 0.369 4.489 4.120 -0.000 0.000 0.263 211 V C 0.856 176.992 176.094 0.069 0.000 1.203 211 V CA 0.074 62.419 62.300 0.075 0.000 1.133 211 V CB -0.493 31.416 31.823 0.144 0.000 0.802 211 V HN 0.276 nan 8.190 nan 0.000 0.459 212 R N 1.973 122.501 120.500 0.048 0.000 2.404 212 R HA 0.509 4.849 4.340 -0.000 0.000 0.315 212 R C 1.298 177.620 176.300 0.038 0.000 1.032 212 R CA 1.113 57.238 56.100 0.041 0.000 0.992 212 R CB 0.181 30.498 30.300 0.028 0.000 0.959 212 R HN 0.681 nan 8.270 nan 0.000 0.428 213 G N 1.798 110.623 108.800 0.041 0.000 2.259 213 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 213 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 213 G C -0.026 174.899 174.900 0.043 0.000 1.001 213 G CA -0.617 44.505 45.100 0.037 0.000 0.627 213 G HN 0.391 nan 8.290 nan 0.000 0.501 214 L N 1.597 122.853 121.223 0.054 0.000 2.375 214 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 214 L C 1.755 178.660 176.870 0.058 0.000 1.107 214 L CA 0.852 55.728 54.840 0.060 0.000 0.806 214 L CB 1.419 43.526 42.059 0.079 0.000 1.146 214 L HN 0.425 nan 8.230 nan 0.000 0.447 215 T N -3.359 111.226 114.554 0.051 0.000 3.016 215 T HA 0.172 4.522 4.350 -0.000 0.000 0.271 215 T C 0.290 175.015 174.700 0.041 0.000 0.968 215 T CA 0.126 62.252 62.100 0.043 0.000 0.891 215 T CB 0.344 69.232 68.868 0.033 0.000 1.149 215 T HN 0.614 nan 8.240 nan 0.000 0.524 216 S N 0.406 116.135 115.700 0.048 0.000 2.565 216 S HA 0.736 5.206 4.470 -0.000 0.000 0.269 216 S C -1.529 173.106 174.600 0.059 0.000 1.153 216 S CA -1.104 57.123 58.200 0.045 0.000 0.835 216 S CB 1.337 64.559 63.200 0.037 0.000 1.122 216 S HN 0.284 nan 8.310 nan 0.000 0.462 217 L N 1.030 122.289 121.223 0.059 0.000 2.333 217 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 217 L C -2.376 174.530 176.870 0.060 0.000 1.010 217 L CA -2.370 52.514 54.840 0.073 0.000 0.818 217 L CB 1.279 43.397 42.059 0.098 0.000 1.306 217 L HN 0.503 nan 8.230 nan 0.000 0.430 218 P HA 0.035 nan 4.420 nan 0.000 0.268 218 P C -0.974 176.361 177.300 0.058 0.000 1.208 218 P CA -0.284 62.850 63.100 0.057 0.000 0.777 218 P CB 0.455 32.190 31.700 0.058 0.000 0.875 219 K N 1.833 122.267 120.400 0.056 0.000 2.285 219 K HA 0.372 4.692 4.320 -0.000 0.000 0.286 219 K C -1.322 175.314 176.600 0.059 0.000 1.072 219 K CA -0.398 55.922 56.287 0.056 0.000 0.913 219 K CB 0.308 32.842 32.500 0.057 0.000 1.067 219 K HN 0.168 nan 8.250 nan 0.000 0.479 220 V N 4.353 124.303 119.914 0.059 0.000 2.577 220 V HA 0.257 4.377 4.120 -0.000 0.000 0.303 220 V C -0.753 175.373 176.094 0.054 0.000 1.042 220 V CA -0.996 61.342 62.300 0.063 0.000 0.872 220 V CB 1.939 33.809 31.823 0.077 0.000 0.998 220 V HN 0.789 nan 8.190 nan 0.000 0.423 221 D N 3.212 123.640 120.400 0.048 0.000 2.340 221 D HA 0.662 5.302 4.640 -0.000 0.000 0.243 221 D C -0.569 175.754 176.300 0.039 0.000 0.988 221 D CA -0.287 53.732 54.000 0.032 0.000 0.959 221 D CB 2.590 43.395 40.800 0.010 0.000 1.226 221 D HN 0.332 nan 8.370 nan 0.000 0.509 222 I N 1.256 121.847 120.570 0.035 0.000 2.406 222 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 222 I C -0.537 175.605 176.117 0.042 0.000 0.999 222 I CA -0.649 60.682 61.300 0.052 0.000 1.124 222 I CB 1.444 39.483 38.000 0.064 0.000 1.289 222 I HN 0.009 nan 8.210 nan 0.000 0.441 223 L N 5.744 127.001 121.223 0.056 0.000 2.346 223 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 223 L C -0.933 176.039 176.870 0.170 0.000 1.007 223 L CA -0.893 53.979 54.840 0.054 0.000 0.818 223 L CB 2.086 44.061 42.059 -0.140 0.000 1.284 223 L HN 0.427 nan 8.230 nan 0.000 0.424 224 Y N 0.761 121.108 120.300 0.079 0.000 2.301 224 Y HA 0.545 5.095 4.550 0.000 0.000 0.325 224 Y C 0.616 176.676 175.900 0.267 0.000 1.203 224 Y CA -0.199 57.972 58.100 0.117 0.000 1.255 224 Y CB 1.832 40.369 38.460 0.129 0.000 1.232 224 Y HN 0.523 nan 8.280 nan 0.000 0.501 225 G N 4.316 113.027 108.800 -0.149 0.000 2.416 225 G HA2 0.533 4.493 3.960 -0.000 0.000 0.324 225 G HA3 0.533 4.493 3.960 -0.000 0.000 0.324 225 G C -2.069 172.920 174.900 0.149 0.000 1.194 225 G CA -0.404 44.727 45.100 0.053 0.000 0.922 225 G HN 0.669 nan 8.290 nan 0.000 0.467 226 Y N -1.484 118.861 120.300 0.076 0.000 2.750 226 Y HA 0.526 5.076 4.550 -0.000 0.000 0.335 226 Y C -0.261 175.688 175.900 0.081 0.000 1.252 226 Y CA -1.630 56.522 58.100 0.086 0.000 1.064 226 Y CB 0.527 39.092 38.460 0.175 0.000 1.321 226 Y HN 0.483 nan 8.280 nan 0.000 0.451 227 Q N 1.626 121.533 119.800 0.179 0.000 2.315 227 Q HA 0.110 4.450 4.340 -0.000 0.000 0.289 227 Q C -0.613 175.401 176.000 0.023 0.000 1.044 227 Q CA 1.327 57.175 55.803 0.075 0.000 0.920 227 Q CB 0.072 28.876 28.738 0.111 0.000 1.214 227 Q HN 0.750 nan 8.270 nan 0.000 0.392 228 D N 0.977 121.350 120.400 -0.046 0.000 3.041 228 D HA -0.144 4.496 4.640 -0.000 0.000 0.220 228 D C -0.699 175.485 176.300 -0.193 0.000 1.157 228 D CA 1.197 55.168 54.000 -0.047 0.000 0.876 228 D CB -0.945 39.891 40.800 0.059 0.000 1.107 228 D HN 0.738 nan 8.370 nan 0.000 0.422 229 D N 0.622 120.734 120.400 -0.481 0.000 2.450 229 D HA 0.151 4.791 4.640 -0.000 0.000 0.247 229 D C -2.044 174.094 176.300 -0.270 0.000 1.162 229 D CA -0.845 52.714 54.000 -0.735 0.000 0.879 229 D CB 0.495 40.815 40.800 -0.799 0.000 1.163 229 D HN 0.112 nan 8.370 nan 0.000 0.472 230 P HA 0.070 nan 4.420 nan 0.000 0.274 230 P C 0.229 177.445 177.300 -0.140 0.000 1.231 230 P CA -0.300 62.691 63.100 -0.181 0.000 0.790 230 P CB 1.446 32.892 31.700 -0.424 0.000 0.951 231 E N 1.790 121.978 120.200 -0.020 0.000 2.250 231 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 231 E C 1.546 178.234 176.600 0.146 0.000 0.986 231 E CA 0.440 56.900 56.400 0.100 0.000 0.849 231 E CB -0.322 29.406 29.700 0.047 0.000 0.797 231 E HN 0.531 nan 8.360 nan 0.000 0.482 232 Y N -0.038 120.339 120.300 0.129 0.000 2.384 232 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 232 Y C 1.750 177.712 175.900 0.103 0.000 1.152 232 Y CA 0.649 58.812 58.100 0.106 0.000 1.258 232 Y CB -0.686 37.817 38.460 0.072 0.000 0.979 232 Y HN -0.033 nan 8.280 nan 0.000 0.549 233 L N -0.991 120.040 121.223 -0.320 0.000 2.201 233 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 233 L C 1.987 178.782 176.870 -0.125 0.000 1.105 233 L CA 1.269 55.981 54.840 -0.213 0.000 0.775 233 L CB -0.580 41.255 42.059 -0.373 0.000 0.913 233 L HN 0.241 nan 8.230 nan 0.000 0.440 234 Y N -0.105 120.176 120.300 -0.032 0.000 2.220 234 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 234 Y C 2.504 178.429 175.900 0.041 0.000 1.129 234 Y CA 1.107 59.207 58.100 0.000 0.000 1.161 234 Y CB -0.319 38.124 38.460 -0.029 0.000 0.997 234 Y HN 0.195 nan 8.280 nan 0.000 0.522 235 D N -0.014 120.524 120.400 0.229 0.000 2.104 235 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 235 D C 2.290 178.694 176.300 0.173 0.000 0.994 235 D CA 1.539 55.645 54.000 0.177 0.000 0.830 235 D CB -0.517 40.387 40.800 0.174 0.000 0.959 235 D HN 0.354 nan 8.370 nan 0.000 0.452 236 A N 1.403 124.334 122.820 0.186 0.000 1.883 236 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 236 A C 2.383 180.098 177.584 0.218 0.000 1.186 236 A CA 2.584 54.745 52.037 0.208 0.000 0.624 236 A CB -0.789 18.304 19.000 0.154 0.000 0.822 236 A HN 0.262 nan 8.150 nan 0.000 0.444 237 A N -0.090 122.797 122.820 0.111 0.000 1.877 237 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 237 A C 2.148 179.816 177.584 0.140 0.000 1.186 237 A CA 1.575 53.666 52.037 0.090 0.000 0.620 237 A CB -0.657 18.355 19.000 0.021 0.000 0.822 237 A HN 0.514 nan 8.150 nan 0.000 0.443 238 I N -0.673 119.976 120.570 0.131 0.000 2.099 238 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 238 I C 2.754 178.931 176.117 0.100 0.000 1.066 238 I CA 1.899 63.264 61.300 0.109 0.000 1.324 238 I CB -0.473 37.587 38.000 0.101 0.000 1.037 238 I HN 0.492 nan 8.210 nan 0.000 0.401 239 Q N 0.278 120.145 119.800 0.112 0.000 2.443 239 Q HA -0.231 4.109 4.340 -0.000 0.000 0.213 239 Q C 0.869 176.830 176.000 -0.065 0.000 0.982 239 Q CA 1.444 57.272 55.803 0.043 0.000 0.894 239 Q CB -0.022 28.754 28.738 0.064 0.000 0.947 239 Q HN 0.616 nan 8.270 nan 0.000 0.480 240 H N -1.826 117.266 119.070 0.038 0.000 2.505 240 H HA 0.274 4.830 4.556 -0.000 0.000 0.286 240 H C 0.519 175.865 175.328 0.031 0.000 1.072 240 H CA 0.516 56.583 56.048 0.032 0.000 1.141 240 H CB 0.908 30.689 29.762 0.031 0.000 1.550 240 H HN 0.367 nan 8.280 nan 0.000 0.547 241 G N 1.198 110.049 108.800 0.085 0.000 2.221 241 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.265 241 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.265 241 G C 0.367 175.312 174.900 0.075 0.000 1.041 241 G CA 0.363 45.502 45.100 0.065 0.000 0.807 241 G HN 0.477 nan 8.290 nan 0.000 0.502 242 V N -2.891 117.074 119.914 0.086 0.000 2.686 242 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 242 V C 1.314 177.448 176.094 0.065 0.000 1.055 242 V CA -0.255 62.090 62.300 0.074 0.000 1.050 242 V CB 1.478 33.345 31.823 0.072 0.000 0.984 242 V HN 0.069 nan 8.190 nan 0.000 0.482 243 K N 3.334 123.771 120.400 0.062 0.000 2.211 243 K HA 0.322 4.642 4.320 -0.000 0.000 0.201 243 K C 0.765 177.402 176.600 0.061 0.000 1.052 243 K CA 1.125 57.448 56.287 0.059 0.000 0.973 243 K CB 0.043 32.578 32.500 0.058 0.000 0.766 243 K HN 0.980 nan 8.250 nan 0.000 0.466 244 G N 0.292 109.131 108.800 0.065 0.000 2.619 244 G HA2 0.689 4.649 3.960 -0.000 0.000 0.296 244 G HA3 0.689 4.649 3.960 -0.000 0.000 0.296 244 G C -1.306 173.636 174.900 0.070 0.000 1.334 244 G CA -0.629 44.511 45.100 0.067 0.000 0.934 244 G HN -0.000 nan 8.290 nan 0.000 0.476 245 I N 1.155 121.769 120.570 0.073 0.000 2.468 245 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 245 I C -0.577 175.599 176.117 0.098 0.000 1.039 245 I CA -0.882 60.467 61.300 0.083 0.000 1.074 245 I CB 2.290 40.353 38.000 0.104 0.000 1.228 245 I HN 0.082 nan 8.210 nan 0.000 0.436 246 V N 6.741 126.713 119.914 0.098 0.000 2.406 246 V HA 0.145 4.265 4.120 -0.000 0.000 0.272 246 V C -0.706 175.475 176.094 0.145 0.000 1.043 246 V CA -0.456 61.908 62.300 0.107 0.000 0.915 246 V CB 1.163 33.046 31.823 0.100 0.000 0.988 246 V HN 0.468 nan 8.190 nan 0.000 0.466 247 Y N 5.245 125.560 120.300 0.025 0.000 2.434 247 Y HA 0.615 5.165 4.550 -0.000 0.000 0.341 247 Y C 0.493 176.392 175.900 -0.003 0.000 0.965 247 Y CA -1.402 56.714 58.100 0.026 0.000 1.205 247 Y CB 0.963 39.458 38.460 0.059 0.000 1.121 247 Y HN 0.655 nan 8.280 nan 0.000 0.507 248 A N 6.042 128.603 122.820 -0.432 0.000 2.990 248 A HA 0.469 4.789 4.320 -0.000 0.000 0.282 248 A C 0.885 177.917 177.584 -0.921 0.000 1.688 248 A CA 0.223 51.963 52.037 -0.494 0.000 1.391 248 A CB -1.268 17.583 19.000 -0.248 0.000 1.112 248 A HN 0.987 nan 8.150 nan 0.000 0.588 249 G N 0.895 109.005 108.800 -1.151 0.000 2.634 249 G HA2 0.443 4.403 3.960 -0.000 0.000 0.255 249 G HA3 0.443 4.403 3.960 -0.000 0.000 0.255 249 G C 0.233 174.888 174.900 -0.408 0.000 1.205 249 G CA -0.744 43.756 45.100 -0.999 0.000 0.884 249 G HN 0.613 nan 8.290 nan 0.000 0.549 250 M N 1.151 120.635 119.600 -0.193 0.000 2.238 250 M HA 0.346 4.826 4.480 -0.000 0.000 0.347 250 M C 1.432 177.698 176.300 -0.058 0.000 1.173 250 M CA 1.122 56.363 55.300 -0.098 0.000 1.147 250 M CB 0.593 33.183 32.600 -0.016 0.000 1.547 250 M HN 1.050 nan 8.290 nan 0.000 0.455 251 G N 2.129 110.898 108.800 -0.052 0.000 2.634 251 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.309 251 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.309 251 G C 0.120 175.002 174.900 -0.031 0.000 1.265 251 G CA 0.122 45.204 45.100 -0.030 0.000 0.998 251 G HN 1.132 nan 8.290 nan 0.000 0.551 252 A N 0.753 123.568 122.820 -0.008 0.000 3.091 252 A HA 0.649 4.969 4.320 -0.000 0.000 0.264 252 A C 1.822 179.419 177.584 0.021 0.000 1.673 252 A CA 1.274 53.313 52.037 0.002 0.000 1.362 252 A CB -1.173 17.833 19.000 0.010 0.000 1.137 252 A HN 2.792 nan 8.150 nan 0.000 0.617 253 G N 0.865 109.673 108.800 0.013 0.000 2.283 253 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.280 253 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.280 253 G C 0.332 175.338 174.900 0.177 0.000 1.029 253 G CA 0.489 45.641 45.100 0.087 0.000 0.840 253 G HN 0.822 nan 8.290 nan 0.000 0.505 254 S N -1.058 114.718 115.700 0.126 0.000 2.548 254 S HA 0.543 5.013 4.470 -0.000 0.000 0.277 254 S C 0.575 175.282 174.600 0.179 0.000 1.315 254 S CA -0.216 58.050 58.200 0.110 0.000 1.050 254 S CB 2.094 65.327 63.200 0.054 0.000 0.918 254 S HN 0.753 nan 8.310 nan 0.000 0.497 255 V N 2.541 122.491 119.914 0.060 0.000 2.628 255 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 255 V C 0.415 176.478 176.094 -0.051 0.000 1.045 255 V CA -1.014 61.265 62.300 -0.035 0.000 0.905 255 V CB 1.762 33.462 31.823 -0.205 0.000 0.997 255 V HN 0.976 nan 8.190 nan 0.000 0.436 256 S N 2.235 117.897 115.700 -0.064 0.000 2.655 256 S HA 0.332 4.802 4.470 -0.000 0.000 0.265 256 S C 1.344 175.884 174.600 -0.099 0.000 1.240 256 S CA -0.033 58.128 58.200 -0.065 0.000 0.986 256 S CB 1.427 64.589 63.200 -0.064 0.000 0.985 256 S HN 1.186 nan 8.310 nan 0.000 0.562 257 V N -0.595 119.272 119.914 -0.080 0.000 2.490 257 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 257 V C 2.429 178.456 176.094 -0.112 0.000 1.061 257 V CA 1.564 63.812 62.300 -0.086 0.000 1.064 257 V CB -1.313 30.474 31.823 -0.059 0.000 0.670 257 V HN 0.832 nan 8.190 nan 0.000 0.461 258 R N 1.301 121.738 120.500 -0.105 0.000 2.075 258 R HA 0.055 4.394 4.340 -0.000 0.000 0.232 258 R C 2.624 178.799 176.300 -0.207 0.000 1.126 258 R CA 1.487 57.518 56.100 -0.114 0.000 0.963 258 R CB -0.985 29.271 30.300 -0.073 0.000 0.858 258 R HN 0.603 nan 8.270 nan 0.000 0.435 259 G N 1.132 109.795 108.800 -0.228 0.000 2.422 259 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 259 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 259 G C 1.453 176.023 174.900 -0.551 0.000 1.146 259 G CA 0.494 45.347 45.100 -0.413 0.000 0.769 259 G HN 0.150 nan 8.290 nan 0.000 0.547 260 I N 1.239 121.603 120.570 -0.344 0.000 2.286 260 I HA -0.159 4.010 4.170 -0.000 0.000 0.248 260 I C 3.265 179.208 176.117 -0.290 0.000 1.115 260 I CA 0.852 61.976 61.300 -0.292 0.000 1.392 260 I CB -0.143 37.746 38.000 -0.184 0.000 1.065 260 I HN 0.250 nan 8.210 nan 0.000 0.418 261 A N 0.896 123.562 122.820 -0.258 0.000 1.877 261 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 261 A C 2.446 179.864 177.584 -0.276 0.000 1.186 261 A CA 1.964 53.877 52.037 -0.206 0.000 0.620 261 A CB -1.480 17.434 19.000 -0.144 0.000 0.822 261 A HN 0.449 nan 8.150 nan 0.000 0.443 262 G N -0.797 107.722 108.800 -0.469 0.000 2.422 262 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 262 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 262 G C 1.648 176.195 174.900 -0.588 0.000 1.146 262 G CA 1.227 45.952 45.100 -0.625 0.000 0.769 262 G HN 0.475 nan 8.290 nan 0.000 0.547 263 M N -0.463 118.738 119.600 -0.665 0.000 2.156 263 M HA 0.047 4.526 4.480 -0.000 0.000 0.264 263 M C 2.761 178.953 176.300 -0.180 0.000 1.067 263 M CA 1.006 56.098 55.300 -0.346 0.000 1.131 263 M CB -0.210 32.190 32.600 -0.332 0.000 1.368 263 M HN 0.104 nan 8.290 nan 0.000 0.416 264 R N 0.361 120.753 120.500 -0.181 0.000 2.083 264 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 264 R C 2.259 178.513 176.300 -0.077 0.000 1.137 264 R CA 1.624 57.658 56.100 -0.110 0.000 0.951 264 R CB -0.265 29.972 30.300 -0.105 0.000 0.851 264 R HN 0.265 nan 8.270 nan 0.000 0.434 265 K N 0.176 120.525 120.400 -0.084 0.000 2.032 265 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 265 K C 2.018 178.613 176.600 -0.009 0.000 1.048 265 K CA 1.578 57.842 56.287 -0.038 0.000 0.927 265 K CB -0.146 32.337 32.500 -0.029 0.000 0.712 265 K HN 0.189 nan 8.250 nan 0.000 0.441 266 A N 1.132 123.952 122.820 -0.000 0.000 1.940 266 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 266 A C 2.105 179.701 177.584 0.019 0.000 1.176 266 A CA 1.373 53.434 52.037 0.039 0.000 0.631 266 A CB -0.608 18.443 19.000 0.085 0.000 0.814 266 A HN 0.320 nan 8.150 nan 0.000 0.446 267 L N -0.032 121.187 121.223 -0.006 0.000 2.017 267 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 267 L C 2.527 179.395 176.870 -0.004 0.000 1.073 267 L CA 1.727 56.562 54.840 -0.009 0.000 0.745 267 L CB -0.754 41.289 42.059 -0.026 0.000 0.894 267 L HN 0.676 nan 8.230 nan 0.000 0.432 268 E N -0.309 119.886 120.200 -0.009 0.000 2.516 268 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 268 E C 1.011 177.614 176.600 0.005 0.000 1.069 268 E CA 0.485 56.882 56.400 -0.004 0.000 0.876 268 E CB -0.002 29.692 29.700 -0.009 0.000 0.843 268 E HN 0.327 nan 8.360 nan 0.000 0.530 269 K N -0.063 120.344 120.400 0.011 0.000 2.387 269 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 269 K C 0.918 177.532 176.600 0.022 0.000 1.030 269 K CA 0.462 56.760 56.287 0.019 0.000 1.099 269 K CB 1.307 33.823 32.500 0.027 0.000 0.863 269 K HN 0.324 nan 8.250 nan 0.000 0.529 270 G N 1.252 110.064 108.800 0.019 0.000 2.157 270 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 270 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 270 G C 0.147 175.065 174.900 0.030 0.000 0.979 270 G CA 0.188 45.301 45.100 0.022 0.000 0.650 270 G HN 0.105 nan 8.290 nan 0.000 0.529 271 V N 1.221 121.155 119.914 0.034 0.000 2.498 271 V HA 0.461 4.581 4.120 -0.000 0.000 0.279 271 V C 1.091 177.207 176.094 0.036 0.000 1.048 271 V CA -0.615 61.711 62.300 0.043 0.000 0.967 271 V CB 1.760 33.617 31.823 0.058 0.000 0.988 271 V HN 0.229 nan 8.190 nan 0.000 0.473 272 V N 6.166 126.104 119.914 0.039 0.000 2.488 272 V HA 0.192 4.312 4.120 -0.000 0.000 0.277 272 V C 0.146 176.256 176.094 0.026 0.000 1.046 272 V CA -0.157 62.160 62.300 0.027 0.000 0.986 272 V CB 1.421 33.265 31.823 0.035 0.000 0.989 272 V HN 0.608 nan 8.190 nan 0.000 0.475 273 V N 6.894 126.812 119.914 0.007 0.000 2.370 273 V HA 0.432 4.552 4.120 -0.000 0.000 0.283 273 V C -0.020 176.058 176.094 -0.026 0.000 1.023 273 V CA -0.489 61.820 62.300 0.014 0.000 0.857 273 V CB 1.439 33.268 31.823 0.009 0.000 0.985 273 V HN 0.859 nan 8.190 nan 0.000 0.443 274 M N 6.440 126.026 119.600 -0.022 0.000 2.072 274 M HA 0.495 4.975 4.480 -0.000 0.000 0.331 274 M C -0.301 176.000 176.300 0.003 0.000 1.004 274 M CA -0.372 54.864 55.300 -0.107 0.000 0.952 274 M CB 0.767 33.241 32.600 -0.209 0.000 1.511 274 M HN 0.494 nan 8.290 nan 0.000 0.422 275 R N 2.664 123.175 120.500 0.018 0.000 2.267 275 R HA 0.488 4.828 4.340 -0.000 0.000 0.319 275 R C -0.159 176.172 176.300 0.050 0.000 1.067 275 R CA -0.127 56.058 56.100 0.141 0.000 0.936 275 R CB 0.943 31.334 30.300 0.151 0.000 1.006 275 R HN 0.829 nan 8.270 nan 0.000 0.452 276 S N 1.084 116.796 115.700 0.021 0.000 2.855 276 S HA 0.512 4.982 4.470 -0.000 0.000 0.308 276 S C -0.601 173.938 174.600 -0.102 0.000 1.077 276 S CA -0.513 57.674 58.200 -0.022 0.000 0.896 276 S CB 1.857 65.058 63.200 0.001 0.000 1.339 276 S HN 0.490 nan 8.310 nan 0.000 0.602 277 T N -0.344 114.149 114.554 -0.101 0.000 2.900 277 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 277 T C 0.633 175.235 174.700 -0.164 0.000 1.044 277 T CA -0.637 61.375 62.100 -0.147 0.000 0.995 277 T CB 1.289 70.109 68.868 -0.080 0.000 1.072 277 T HN 0.712 nan 8.240 nan 0.000 0.473 278 R N 1.470 121.830 120.500 -0.233 0.000 2.254 278 R HA 0.081 4.421 4.340 -0.000 0.000 0.195 278 R C 1.799 178.048 176.300 -0.084 0.000 0.957 278 R CA 1.260 57.230 56.100 -0.217 0.000 1.024 278 R CB -0.911 29.093 30.300 -0.493 0.000 0.952 278 R HN 0.689 nan 8.270 nan 0.000 0.484 279 T N -2.434 112.072 114.554 -0.079 0.000 2.737 279 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 279 T C 1.744 176.430 174.700 -0.023 0.000 1.040 279 T CA 1.648 63.724 62.100 -0.040 0.000 1.142 279 T CB -0.324 68.520 68.868 -0.040 0.000 0.861 279 T HN 0.548 nan 8.240 nan 0.000 0.456 280 G N 0.889 109.674 108.800 -0.025 0.000 2.284 280 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.201 280 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.201 280 G C -0.047 174.835 174.900 -0.031 0.000 0.998 280 G CA -0.012 45.076 45.100 -0.020 0.000 0.651 280 G HN 0.751 nan 8.290 nan 0.000 0.489 281 N N -0.283 118.395 118.700 -0.036 0.000 2.927 281 N HA 0.589 5.329 4.740 -0.000 0.000 0.248 281 N C 0.032 175.519 175.510 -0.038 0.000 1.443 281 N CA 0.611 53.633 53.050 -0.046 0.000 0.870 281 N CB 1.744 40.198 38.487 -0.055 0.000 1.444 281 N HN 1.583 nan 8.380 nan 0.000 0.519 282 G N 0.079 108.855 108.800 -0.041 0.000 2.603 282 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 282 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 282 G C -1.509 173.389 174.900 -0.003 0.000 1.286 282 G CA -0.901 44.184 45.100 -0.026 0.000 0.871 282 G HN 0.379 nan 8.290 nan 0.000 0.568 283 I N 0.367 120.943 120.570 0.009 0.000 2.359 283 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 283 I C 0.618 176.758 176.117 0.040 0.000 0.987 283 I CA -0.735 60.588 61.300 0.038 0.000 1.225 283 I CB 1.304 39.328 38.000 0.040 0.000 1.366 283 I HN 0.350 nan 8.210 nan 0.000 0.466 284 V N 8.973 128.922 119.914 0.058 0.000 2.318 284 V HA 0.259 4.379 4.120 -0.000 0.000 0.271 284 V C -1.843 174.296 176.094 0.076 0.000 1.030 284 V CA -1.347 60.983 62.300 0.050 0.000 0.844 284 V CB 1.175 33.023 31.823 0.041 0.000 1.015 284 V HN 0.612 nan 8.190 nan 0.000 0.460 285 P HA 0.386 nan 4.420 nan 0.000 0.276 285 P C -2.801 174.542 177.300 0.072 0.000 1.252 285 P CA -1.950 61.194 63.100 0.074 0.000 0.802 285 P CB 0.462 32.189 31.700 0.044 0.000 1.035 286 P HA 0.240 nan 4.420 nan 0.000 0.271 286 P C -0.681 176.643 177.300 0.039 0.000 1.218 286 P CA 0.615 63.757 63.100 0.069 0.000 0.780 286 P CB 0.244 31.994 31.700 0.084 0.000 0.901 287 D N 0.847 121.263 120.400 0.027 0.000 2.470 287 D HA 0.021 4.661 4.640 -0.000 0.000 0.233 287 D C 0.769 177.073 176.300 0.006 0.000 1.372 287 D CA -0.327 53.681 54.000 0.014 0.000 0.994 287 D CB 0.984 41.791 40.800 0.012 0.000 1.377 287 D HN 0.455 nan 8.370 nan 0.000 0.586 288 E N 2.236 122.438 120.200 0.004 0.000 2.268 288 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 288 E C 0.567 177.161 176.600 -0.009 0.000 0.995 288 E CA 0.752 57.151 56.400 -0.002 0.000 0.836 288 E CB 0.175 29.875 29.700 -0.000 0.000 0.763 288 E HN 0.332 nan 8.360 nan 0.000 0.491 289 E N 0.622 120.817 120.200 -0.010 0.000 2.338 289 E HA 0.013 4.363 4.350 -0.000 0.000 0.197 289 E C 0.626 177.211 176.600 -0.025 0.000 1.007 289 E CA 0.554 56.944 56.400 -0.016 0.000 0.849 289 E CB 0.113 29.805 29.700 -0.013 0.000 0.774 289 E HN 0.403 nan 8.360 nan 0.000 0.506 290 L N 1.818 123.026 121.223 -0.024 0.000 2.333 290 L HA 0.358 4.698 4.340 -0.000 0.000 0.269 290 L C -2.123 174.722 176.870 -0.042 0.000 1.010 290 L CA -2.190 52.629 54.840 -0.037 0.000 0.818 290 L CB 1.677 43.719 42.059 -0.028 0.000 1.306 290 L HN -0.152 nan 8.230 nan 0.000 0.430 291 P HA 0.286 nan 4.420 nan 0.000 0.274 291 P C 0.001 177.266 177.300 -0.058 0.000 1.246 291 P CA 0.219 63.279 63.100 -0.067 0.000 0.795 291 P CB 0.997 32.639 31.700 -0.096 0.000 1.006 292 G N -0.160 108.610 108.800 -0.050 0.000 2.855 292 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.352 292 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.352 292 G C -0.623 174.247 174.900 -0.049 0.000 1.415 292 G CA -0.494 44.578 45.100 -0.046 0.000 0.871 292 G HN 0.564 nan 8.290 nan 0.000 0.543 293 L N -0.770 120.406 121.223 -0.078 0.000 2.448 293 L HA 0.761 5.101 4.340 -0.000 0.000 0.258 293 L C 1.125 177.921 176.870 -0.123 0.000 1.104 293 L CA -0.849 53.923 54.840 -0.113 0.000 0.800 293 L CB 1.140 43.085 42.059 -0.190 0.000 1.241 293 L HN 1.000 nan 8.230 nan 0.000 0.472 294 V N -2.671 117.161 119.914 -0.137 0.000 2.680 294 V HA 0.383 4.503 4.120 -0.000 0.000 0.309 294 V C 0.526 176.524 176.094 -0.160 0.000 1.052 294 V CA -0.315 61.931 62.300 -0.090 0.000 0.908 294 V CB 1.598 33.428 31.823 0.011 0.000 1.001 294 V HN 0.841 nan 8.190 nan 0.000 0.431 295 S N 0.896 116.552 115.700 -0.073 0.000 2.631 295 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 295 S C 0.699 175.439 174.600 0.233 0.000 0.958 295 S CA 0.498 58.744 58.200 0.077 0.000 0.920 295 S CB -0.971 62.303 63.200 0.123 0.000 0.776 295 S HN 1.262 nan 8.310 nan 0.000 0.517 296 D N 1.671 122.172 120.400 0.169 0.000 3.528 296 D HA -0.261 4.379 4.640 -0.000 0.000 0.163 296 D C 0.742 177.140 176.300 0.163 0.000 1.069 296 D CA 2.291 56.432 54.000 0.235 0.000 1.082 296 D CB -1.418 39.571 40.800 0.315 0.000 0.538 296 D HN 0.636 nan 8.370 nan 0.000 0.579 297 S N 0.128 115.919 115.700 0.152 0.000 2.577 297 S HA 0.261 4.731 4.470 -0.000 0.000 0.219 297 S C 0.911 175.541 174.600 0.049 0.000 0.962 297 S CA -0.533 57.716 58.200 0.081 0.000 0.921 297 S CB 0.192 63.429 63.200 0.061 0.000 0.789 297 S HN 0.363 nan 8.310 nan 0.000 0.497 298 L N 4.680 125.960 121.223 0.095 0.000 2.455 298 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 298 L C 0.582 177.490 176.870 0.063 0.000 1.174 298 L CA 0.203 55.074 54.840 0.051 0.000 0.869 298 L CB -0.468 41.709 42.059 0.197 0.000 1.130 298 L HN 0.528 nan 8.230 nan 0.000 0.474 299 N N 5.226 123.934 118.700 0.012 0.000 2.408 299 N HA 0.243 4.983 4.740 -0.000 0.000 0.260 299 N C -2.193 173.388 175.510 0.118 0.000 1.242 299 N CA -1.738 51.345 53.050 0.055 0.000 0.959 299 N CB -0.021 38.493 38.487 0.045 0.000 1.201 299 N HN 0.157 nan 8.380 nan 0.000 0.511 300 P HA -0.201 nan 4.420 nan 0.000 0.215 300 P C 1.127 178.502 177.300 0.124 0.000 1.163 300 P CA 2.961 66.117 63.100 0.093 0.000 0.894 300 P CB -0.174 31.562 31.700 0.061 0.000 0.791 301 A N -1.150 121.740 122.820 0.117 0.000 1.908 301 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 301 A C 2.006 179.635 177.584 0.074 0.000 1.181 301 A CA 2.051 54.134 52.037 0.077 0.000 0.627 301 A CB -1.842 17.176 19.000 0.031 0.000 0.818 301 A HN 0.255 nan 8.150 nan 0.000 0.445 302 H N -0.616 118.476 119.070 0.036 0.000 2.363 302 H HA 0.187 4.743 4.556 0.000 0.000 0.301 302 H C 2.437 177.869 175.328 0.173 0.000 1.074 302 H CA 1.354 57.416 56.048 0.024 0.000 1.354 302 H CB -0.237 29.339 29.762 -0.309 0.000 1.397 302 H HN 0.502 nan 8.280 nan 0.000 0.516 303 A N 0.945 123.956 122.820 0.317 0.000 1.940 303 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 303 A C 2.279 180.082 177.584 0.366 0.000 1.176 303 A CA 1.838 54.135 52.037 0.433 0.000 0.631 303 A CB -0.542 18.690 19.000 0.386 0.000 0.814 303 A HN 0.404 nan 8.150 nan 0.000 0.446 304 R N -0.428 120.212 120.500 0.233 0.000 2.075 304 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 304 R C 1.790 178.180 176.300 0.151 0.000 1.126 304 R CA 1.601 57.805 56.100 0.174 0.000 0.963 304 R CB -0.282 30.090 30.300 0.120 0.000 0.858 304 R HN 0.419 nan 8.270 nan 0.000 0.435 305 I N 1.204 121.865 120.570 0.153 0.000 2.179 305 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 305 I C 2.330 178.398 176.117 -0.083 0.000 1.088 305 I CA 0.942 62.297 61.300 0.091 0.000 1.357 305 I CB -1.103 36.989 38.000 0.153 0.000 1.051 305 I HN 0.309 nan 8.210 nan 0.000 0.409 306 L N 0.500 121.686 121.223 -0.061 0.000 2.141 306 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 306 L C 2.193 178.948 176.870 -0.192 0.000 1.094 306 L CA 1.469 56.100 54.840 -0.348 0.000 0.763 306 L CB -0.688 41.094 42.059 -0.462 0.000 0.908 306 L HN 0.122 nan 8.230 nan 0.000 0.437 307 L N -1.057 120.260 121.223 0.156 0.000 2.109 307 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 307 L C 2.330 179.248 176.870 0.080 0.000 1.086 307 L CA 1.709 56.702 54.840 0.255 0.000 0.760 307 L CB -0.431 41.805 42.059 0.296 0.000 0.910 307 L HN 0.293 nan 8.230 nan 0.000 0.437 308 M N -1.418 118.196 119.600 0.023 0.000 2.086 308 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 308 M C 2.188 178.440 176.300 -0.081 0.000 1.067 308 M CA 1.884 57.188 55.300 0.007 0.000 1.116 308 M CB -0.368 32.260 32.600 0.046 0.000 1.348 308 M HN 0.276 nan 8.290 nan 0.000 0.407 309 L N -0.524 120.526 121.223 -0.287 0.000 2.056 309 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 309 L C 2.785 179.426 176.870 -0.382 0.000 1.078 309 L CA 1.113 55.638 54.840 -0.526 0.000 0.749 309 L CB -0.866 40.483 42.059 -1.183 0.000 0.901 309 L HN 0.294 nan 8.230 nan 0.000 0.433 310 A N 0.146 122.782 122.820 -0.306 0.000 1.940 310 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 310 A C 2.192 179.916 177.584 0.233 0.000 1.176 310 A CA 1.521 53.662 52.037 0.173 0.000 0.631 310 A CB -0.769 18.462 19.000 0.385 0.000 0.814 310 A HN 0.404 nan 8.150 nan 0.000 0.446 311 L N 0.125 121.423 121.223 0.125 0.000 2.465 311 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 311 L C 2.308 179.239 176.870 0.100 0.000 1.145 311 L CA 1.354 56.263 54.840 0.115 0.000 0.834 311 L CB -0.485 41.627 42.059 0.087 0.000 0.944 311 L HN 0.628 nan 8.230 nan 0.000 0.451 312 T N -4.100 110.507 114.554 0.089 0.000 3.219 312 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 312 T C 1.524 176.292 174.700 0.114 0.000 1.099 312 T CA -0.030 62.120 62.100 0.084 0.000 0.988 312 T CB 0.110 69.014 68.868 0.059 0.000 0.999 312 T HN 0.309 nan 8.240 nan 0.000 0.550 313 R N -0.732 119.863 120.500 0.159 0.000 2.562 313 R HA 0.308 4.648 4.340 -0.000 0.000 0.191 313 R C 0.527 176.919 176.300 0.154 0.000 0.835 313 R CA 0.315 56.514 56.100 0.166 0.000 1.036 313 R CB 0.669 31.111 30.300 0.237 0.000 1.437 313 R HN 0.372 nan 8.270 nan 0.000 0.654 314 T N -1.009 113.654 114.554 0.182 0.000 2.739 314 T HA 0.225 4.575 4.350 -0.000 0.000 0.303 314 T C -0.820 173.950 174.700 0.116 0.000 1.389 314 T CA -0.309 61.867 62.100 0.127 0.000 1.001 314 T CB 1.744 70.676 68.868 0.107 0.000 1.436 314 T HN 0.108 nan 8.240 nan 0.000 0.500 315 S N 0.247 115.992 115.700 0.076 0.000 2.900 315 S HA 0.273 4.743 4.470 -0.000 0.000 0.253 315 S C -0.329 174.295 174.600 0.041 0.000 1.029 315 S CA -0.459 57.780 58.200 0.064 0.000 1.096 315 S CB 0.169 63.401 63.200 0.053 0.000 1.067 315 S HN 0.690 nan 8.310 nan 0.000 0.610 316 D N 4.298 124.715 120.400 0.028 0.000 2.358 316 D HA 0.210 4.850 4.640 -0.000 0.000 0.258 316 D C -0.972 175.323 176.300 -0.008 0.000 1.223 316 D CA -1.862 52.141 54.000 0.004 0.000 0.886 316 D CB 1.478 42.273 40.800 -0.009 0.000 1.120 316 D HN 0.071 nan 8.370 nan 0.000 0.482 317 P HA -0.215 nan 4.420 nan 0.000 0.216 317 P C 1.271 178.559 177.300 -0.021 0.000 1.150 317 P CA 0.965 64.058 63.100 -0.010 0.000 0.843 317 P CB 0.400 32.094 31.700 -0.010 0.000 0.787 318 K N 0.193 120.579 120.400 -0.023 0.000 2.097 318 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 318 K C 2.013 178.578 176.600 -0.059 0.000 1.050 318 K CA 1.037 57.311 56.287 -0.023 0.000 0.938 318 K CB -0.485 32.006 32.500 -0.016 0.000 0.718 318 K HN 0.012 nan 8.250 nan 0.000 0.442 319 V N 1.518 121.364 119.914 -0.114 0.000 2.379 319 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 319 V C 2.353 178.174 176.094 -0.454 0.000 1.044 319 V CA 1.257 63.392 62.300 -0.273 0.000 1.036 319 V CB -0.260 31.400 31.823 -0.272 0.000 0.664 319 V HN 0.239 nan 8.190 nan 0.000 0.453 320 I N 0.010 120.454 120.570 -0.210 0.000 2.226 320 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 320 I C 2.628 178.848 176.117 0.172 0.000 1.100 320 I CA 1.517 62.830 61.300 0.023 0.000 1.374 320 I CB -0.338 37.743 38.000 0.135 0.000 1.057 320 I HN 0.342 nan 8.210 nan 0.000 0.413 321 Q N 1.037 120.867 119.800 0.050 0.000 2.170 321 Q HA -0.218 4.122 4.340 -0.000 0.000 0.203 321 Q C 2.032 178.097 176.000 0.108 0.000 0.976 321 Q CA 1.553 57.383 55.803 0.044 0.000 0.858 321 Q CB -0.094 28.652 28.738 0.014 0.000 0.907 321 Q HN 0.305 nan 8.270 nan 0.000 0.433 322 E N -0.936 119.321 120.200 0.095 0.000 2.072 322 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 322 E C 1.713 178.505 176.600 0.320 0.000 0.985 322 E CA 0.889 57.388 56.400 0.164 0.000 0.801 322 E CB -0.239 29.483 29.700 0.037 0.000 0.750 322 E HN 0.446 nan 8.360 nan 0.000 0.452 323 Y N -0.043 120.440 120.300 0.306 0.000 2.128 323 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 323 Y C 2.291 178.378 175.900 0.312 0.000 1.154 323 Y CA 0.701 59.043 58.100 0.402 0.000 1.149 323 Y CB -1.139 37.527 38.460 0.343 0.000 0.976 323 Y HN 0.053 nan 8.280 nan 0.000 0.505 324 F N -0.945 119.195 119.950 0.317 0.000 2.408 324 F HA -0.201 4.325 4.527 -0.000 0.000 0.300 324 F C 2.166 178.027 175.800 0.102 0.000 1.090 324 F CA 1.382 59.470 58.000 0.147 0.000 1.427 324 F CB -0.260 38.721 39.000 -0.031 0.000 1.070 324 F HN 0.218 nan 8.300 nan 0.000 0.549 325 H N -1.928 117.337 119.070 0.325 0.000 2.592 325 H HA 0.144 4.700 4.556 0.000 0.000 0.265 325 H C 2.122 177.539 175.328 0.148 0.000 0.955 325 H CA 1.496 57.669 56.048 0.209 0.000 1.175 325 H CB -0.143 29.716 29.762 0.162 0.000 1.433 325 H HN 0.268 nan 8.280 nan 0.000 0.537 326 T N -3.195 111.514 114.554 0.258 0.000 2.969 326 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 326 T C 0.588 175.218 174.700 -0.116 0.000 1.021 326 T CA -0.134 61.995 62.100 0.047 0.000 1.003 326 T CB 0.124 68.963 68.868 -0.049 0.000 1.040 326 T HN -0.078 nan 8.240 nan 0.000 0.492 327 Y N 0.000 120.387 120.300 0.145 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.183 58.100 0.138 0.000 1.940 327 Y CB 0.000 38.520 38.460 0.101 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758