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 3dnt_1_B DATA FIRST_RESID 3 DATA SEQUENCE KLVTWXNNQR VGELTKLANG AHTFKYAPEW LASRYARPLS LSLPLQRGNI DATA SEQUENCE TSDAVFNFFD NLLPDSPIVR DRIVKRYHAK SRQPFDLLSE IGRDSVGAVT DATA SEQUENCE LIPEDETVTH PIXAWEKLTE ARLEEVLTAY KADIPLGXIR EENDFRISVA DATA SEQUENCE GAQEKTALLR IGNDWCIPKG ITPTTHIIKL PXXXXXXXXX XXXXXQSVDN DATA SEQUENCE EYYCLLLAKE LGLNVPDAEI IKAGNVRALA VERFDRRWNA ERTVLLRLPQ DATA SEQUENCE EDXCQTFGLP SSVKYESDGG PGIARIXAFL XGSSEALKDR YDFXKFQVFQ DATA SEQUENCE WLIGATQGHA KNFSVFIQAG GSYRLTPFYD IISAFPVLGG TGIHISDLKL DATA SEQUENCE AXGLNASKGK KTAIDKIYPR HFLATAKVLR FPEVQXHEIL SDFARXIPAA DATA SEQUENCE LDNVKTSLPT DFPENVVTAV ESNVLRLHGR LSR 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 0.000 176.696 176.600 0.160 0.000 0.988 3 K CA 0.000 56.421 56.287 0.223 0.000 0.838 3 K CB 0.000 32.541 32.500 0.069 0.000 1.064 4 L N 5.041 126.358 121.223 0.156 0.000 2.261 4 L HA 0.439 4.780 4.340 0.001 0.000 0.289 4 L C -0.240 176.614 176.870 -0.026 0.000 1.059 4 L CA -1.140 53.669 54.840 -0.051 0.000 0.816 4 L CB 1.252 43.149 42.059 -0.270 0.000 1.191 4 L HN 0.367 nan 8.230 nan 0.000 0.431 5 V N 3.010 122.931 119.914 0.011 0.000 2.555 5 V HA 0.140 4.260 4.120 0.001 0.000 0.286 5 V C 0.560 176.632 176.094 -0.036 0.000 1.044 5 V CA -0.202 62.060 62.300 -0.063 0.000 1.026 5 V CB 1.234 33.068 31.823 0.019 0.000 0.981 5 V HN 0.681 nan 8.190 nan 0.000 0.480 6 T N 5.006 119.459 114.554 -0.169 0.000 2.743 6 T HA 0.453 4.803 4.350 0.001 0.000 0.292 6 T C -0.585 173.961 174.700 -0.257 0.000 0.972 6 T CA -0.138 61.941 62.100 -0.035 0.000 0.967 6 T CB 0.410 69.370 68.868 0.154 0.000 0.926 6 T HN 0.617 nan 8.240 nan 0.000 0.459 10 N N -0.937 117.890 118.700 0.212 0.000 1.844 10 N HA 0.007 4.748 4.740 0.001 0.000 0.232 10 N C -0.943 174.823 175.510 0.427 0.000 1.452 10 N CA -0.010 53.174 53.050 0.224 0.000 0.701 10 N CB 0.237 38.804 38.487 0.134 0.000 1.038 10 N HN -0.108 nan 8.380 nan 0.000 0.573 11 Q N 1.026 121.095 119.800 0.449 0.000 2.241 11 Q HA 0.257 4.597 4.340 0.001 0.000 0.254 11 Q C -0.519 175.656 176.000 0.292 0.000 0.917 11 Q CA -0.396 55.685 55.803 0.462 0.000 0.919 11 Q CB 2.348 31.459 28.738 0.620 0.000 1.237 11 Q HN 0.276 nan 8.270 nan 0.000 0.434 12 R N 2.170 122.692 120.500 0.035 0.000 2.288 12 R HA 0.162 4.503 4.340 0.001 0.000 0.330 12 R C 0.317 176.418 176.300 -0.331 0.000 1.069 12 R CA -0.012 55.749 56.100 -0.565 0.000 0.941 12 R CB 0.358 30.275 30.300 -0.638 0.000 0.998 12 R HN 0.434 nan 8.270 nan 0.000 0.452 13 V N 3.772 123.344 119.914 -0.570 0.000 2.500 13 V HA 0.244 4.365 4.120 0.001 0.000 0.243 13 V C 1.157 177.056 176.094 -0.324 0.000 1.039 13 V CA 1.488 63.307 62.300 -0.802 0.000 1.053 13 V CB 0.176 31.451 31.823 -0.912 0.000 0.695 13 V HN 1.027 nan 8.190 nan 0.000 0.463 14 G N -0.632 107.978 108.800 -0.317 0.000 2.335 14 G HA2 0.452 4.412 3.960 0.001 0.000 0.291 14 G HA3 0.452 4.412 3.960 0.001 0.000 0.291 14 G C -1.905 172.682 174.900 -0.523 0.000 1.261 14 G CA -0.628 44.200 45.100 -0.453 0.000 0.871 14 G HN 0.208 nan 8.290 nan 0.000 0.491 15 E N -0.820 118.893 120.200 -0.811 0.000 2.308 15 E HA 0.499 4.850 4.350 0.001 0.000 0.275 15 E C -1.516 174.797 176.600 -0.478 0.000 0.890 15 E CA -0.768 55.348 56.400 -0.474 0.000 0.754 15 E CB 3.026 32.535 29.700 -0.317 0.000 1.207 15 E HN 0.453 nan 8.360 nan 0.000 0.426 16 L N 2.609 123.756 121.223 -0.126 0.000 2.275 16 L HA 0.527 4.868 4.340 0.001 0.000 0.288 16 L C -0.577 176.312 176.870 0.031 0.000 1.046 16 L CA 0.192 55.021 54.840 -0.018 0.000 0.805 16 L CB 1.289 43.227 42.059 -0.202 0.000 1.193 16 L HN 0.688 nan 8.230 nan 0.000 0.426 17 T N 1.733 116.247 114.554 -0.066 0.000 2.893 17 T HA 0.476 4.826 4.350 0.001 0.000 0.291 17 T C -0.640 173.810 174.700 -0.417 0.000 1.028 17 T CA -0.912 61.065 62.100 -0.205 0.000 0.995 17 T CB 1.444 70.206 68.868 -0.176 0.000 1.051 17 T HN 0.688 nan 8.240 nan 0.000 0.470 18 K N 3.753 123.671 120.400 -0.803 0.000 2.464 18 K HA 0.435 4.756 4.320 0.001 0.000 0.252 18 K C -0.398 175.919 176.600 -0.471 0.000 1.000 18 K CA -0.769 55.032 56.287 -0.811 0.000 0.951 18 K CB 0.534 32.237 32.500 -1.330 0.000 1.183 18 K HN 0.663 nan 8.250 nan 0.000 0.445 19 L N 2.886 123.956 121.223 -0.256 0.000 2.482 19 L HA 0.050 4.390 4.340 0.001 0.000 0.273 19 L C 1.788 178.581 176.870 -0.128 0.000 1.228 19 L CA -0.045 54.701 54.840 -0.157 0.000 0.827 19 L CB 0.612 42.621 42.059 -0.082 0.000 1.099 19 L HN 0.811 nan 8.230 nan 0.000 0.494 20 A N 2.120 124.882 122.820 -0.095 0.000 1.986 20 A HA -0.226 4.094 4.320 0.001 0.000 0.220 20 A C 1.609 179.169 177.584 -0.040 0.000 1.171 20 A CA 2.082 54.079 52.037 -0.066 0.000 0.640 20 A CB -0.905 18.066 19.000 -0.048 0.000 0.811 20 A HN 0.970 nan 8.150 nan 0.000 0.451 21 N N -1.284 117.397 118.700 -0.031 0.000 2.515 21 N HA 0.274 5.015 4.740 0.001 0.000 0.191 21 N C 1.031 176.545 175.510 0.007 0.000 1.182 21 N CA 1.244 54.288 53.050 -0.010 0.000 0.879 21 N CB -0.346 38.137 38.487 -0.007 0.000 0.984 21 N HN 0.766 nan 8.380 nan 0.000 0.453 22 G N -1.407 107.395 108.800 0.003 0.000 2.225 22 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 22 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 22 G C 0.325 175.320 174.900 0.159 0.000 0.988 22 G CA 0.117 45.255 45.100 0.064 0.000 0.625 22 G HN 0.849 nan 8.290 nan 0.000 0.527 23 A N 0.368 123.247 122.820 0.098 0.000 2.540 23 A HA 0.516 4.837 4.320 0.001 0.000 0.239 23 A C 0.135 177.837 177.584 0.197 0.000 1.061 23 A CA 0.419 52.550 52.037 0.157 0.000 0.758 23 A CB 0.006 19.050 19.000 0.073 0.000 0.991 23 A HN 0.605 nan 8.150 nan 0.000 0.502 24 H N 1.055 120.207 119.070 0.137 0.000 2.519 24 H HA 0.535 5.092 4.556 0.002 0.000 0.316 24 H C 0.576 175.986 175.328 0.135 0.000 1.065 24 H CA 0.585 56.716 56.048 0.138 0.000 1.264 24 H CB 1.280 31.196 29.762 0.257 0.000 1.413 24 H HN 0.778 nan 8.280 nan 0.000 0.465 25 T N 0.287 114.931 114.554 0.151 0.000 2.916 25 T HA 0.622 4.973 4.350 0.001 0.000 0.292 25 T C -0.934 173.860 174.700 0.158 0.000 1.055 25 T CA -0.906 61.280 62.100 0.144 0.000 1.009 25 T CB 1.643 70.545 68.868 0.056 0.000 1.118 25 T HN 0.308 nan 8.240 nan 0.000 0.497 26 F N 0.757 120.711 119.950 0.007 0.000 2.556 26 F HA 0.724 5.252 4.527 0.002 0.000 0.314 26 F C -0.684 175.054 175.800 -0.103 0.000 1.106 26 F CA -0.860 57.103 58.000 -0.061 0.000 0.911 26 F CB 2.030 41.009 39.000 -0.034 0.000 1.190 26 F HN 0.833 nan 8.300 nan 0.000 0.448 27 K N 5.424 125.273 120.400 -0.918 0.000 2.507 27 K HA 0.357 4.678 4.320 0.001 0.000 0.252 27 K C -1.717 174.447 176.600 -0.727 0.000 0.943 27 K CA -0.582 55.386 56.287 -0.531 0.000 0.808 27 K CB 1.128 33.452 32.500 -0.294 0.000 1.142 27 K HN 0.699 nan 8.250 nan 0.000 0.426 28 Y N 1.646 121.836 120.300 -0.183 0.000 2.411 28 Y HA 0.178 4.728 4.550 0.001 0.000 0.333 28 Y C 0.878 176.745 175.900 -0.055 0.000 1.186 28 Y CA 0.008 58.089 58.100 -0.031 0.000 1.381 28 Y CB 1.063 39.648 38.460 0.208 0.000 1.273 28 Y HN 0.637 nan 8.280 nan 0.000 0.546 29 A N 6.064 128.965 122.820 0.136 0.000 2.425 29 A HA 0.165 4.486 4.320 0.001 0.000 0.249 29 A C -1.430 176.259 177.584 0.175 0.000 1.084 29 A CA -1.263 50.824 52.037 0.083 0.000 0.781 29 A CB -0.016 19.007 19.000 0.038 0.000 1.019 29 A HN 0.631 nan 8.150 nan 0.000 0.490 30 P HA -0.211 nan 4.420 nan 0.000 0.217 30 P C 0.963 178.324 177.300 0.100 0.000 1.150 30 P CA 1.583 64.738 63.100 0.092 0.000 0.832 30 P CB 0.072 31.802 31.700 0.050 0.000 0.787 31 E N -0.688 119.578 120.200 0.110 0.000 2.153 31 E HA -0.196 4.154 4.350 0.001 0.000 0.194 31 E C 2.210 178.902 176.600 0.153 0.000 0.988 31 E CA 0.849 57.314 56.400 0.109 0.000 0.811 31 E CB -1.425 28.342 29.700 0.111 0.000 0.746 31 E HN 0.435 nan 8.360 nan 0.000 0.466 32 W N 2.208 123.529 121.300 0.034 0.000 2.378 32 W HA -0.092 4.568 4.660 0.001 0.000 0.313 32 W C 1.991 178.521 176.519 0.018 0.000 1.197 32 W CA 0.872 58.249 57.345 0.053 0.000 1.304 32 W CB -0.180 29.344 29.460 0.106 0.000 1.148 32 W HN 0.003 nan 8.180 nan 0.000 0.494 33 L N 1.115 122.409 121.223 0.118 0.000 2.187 33 L HA -0.178 4.162 4.340 0.001 0.000 0.213 33 L C 2.551 179.358 176.870 -0.105 0.000 1.100 33 L CA 1.392 56.211 54.840 -0.035 0.000 0.765 33 L CB -1.071 41.013 42.059 0.042 0.000 0.904 33 L HN -0.025 nan 8.230 nan 0.000 0.437 34 A N -1.345 121.435 122.820 -0.067 0.000 2.251 34 A HA 0.043 4.364 4.320 0.001 0.000 0.209 34 A C 1.274 178.778 177.584 -0.134 0.000 1.187 34 A CA 0.077 52.066 52.037 -0.080 0.000 0.823 34 A CB -0.084 18.898 19.000 -0.031 0.000 0.846 34 A HN 0.251 nan 8.150 nan 0.000 0.486 35 S N 0.420 115.996 115.700 -0.207 0.000 2.548 35 S HA 0.241 4.712 4.470 0.001 0.000 0.277 35 S C 1.563 175.951 174.600 -0.354 0.000 1.315 35 S CA -0.658 57.385 58.200 -0.261 0.000 1.050 35 S CB 0.426 63.422 63.200 -0.340 0.000 0.918 35 S HN 0.519 nan 8.310 nan 0.000 0.497 36 R N 3.542 123.783 120.500 -0.431 0.000 2.235 36 R HA -0.058 4.282 4.340 0.001 0.000 0.213 36 R C 0.175 176.083 176.300 -0.653 0.000 1.059 36 R CA 1.221 56.980 56.100 -0.568 0.000 0.997 36 R CB -0.922 28.955 30.300 -0.706 0.000 0.884 36 R HN 0.810 nan 8.270 nan 0.000 0.462 37 Y N 0.973 121.131 120.300 -0.237 0.000 2.607 37 Y HA 0.478 5.028 4.550 0.001 0.000 0.266 37 Y C 0.901 176.567 175.900 -0.391 0.000 1.178 37 Y CA -0.417 57.545 58.100 -0.229 0.000 1.226 37 Y CB 0.242 38.610 38.460 -0.154 0.000 1.144 37 Y HN 0.015 nan 8.280 nan 0.000 0.528 38 A N 2.655 125.181 122.820 -0.489 0.000 2.488 38 A HA 0.515 4.835 4.320 0.001 0.000 0.249 38 A C 0.356 177.778 177.584 -0.271 0.000 1.083 38 A CA -0.321 51.240 52.037 -0.794 0.000 0.768 38 A CB 0.151 18.648 19.000 -0.839 0.000 1.017 38 A HN 0.471 nan 8.150 nan 0.000 0.496 39 R N 2.711 123.238 120.500 0.045 0.000 2.771 39 R HA 0.632 4.973 4.340 0.001 0.000 0.274 39 R C -3.334 173.184 176.300 0.363 0.000 0.987 39 R CA -1.997 54.223 56.100 0.199 0.000 0.908 39 R CB 1.474 31.908 30.300 0.224 0.000 1.213 39 R HN 0.479 nan 8.270 nan 0.000 0.468 40 P HA 0.044 nan 4.420 nan 0.000 0.274 40 P C 0.475 177.868 177.300 0.156 0.000 1.237 40 P CA -0.584 62.617 63.100 0.170 0.000 0.793 40 P CB 1.008 32.751 31.700 0.071 0.000 0.977 41 L N 1.012 122.287 121.223 0.088 0.000 2.141 41 L HA 0.040 4.381 4.340 0.001 0.000 0.209 41 L C 0.962 177.562 176.870 -0.450 0.000 1.094 41 L CA 1.841 56.531 54.840 -0.251 0.000 0.763 41 L CB -0.359 41.320 42.059 -0.632 0.000 0.908 41 L HN 0.540 nan 8.230 nan 0.000 0.437 42 S N -2.728 112.729 115.700 -0.405 0.000 2.550 42 S HA 0.332 4.803 4.470 0.001 0.000 0.270 42 S C 0.375 174.894 174.600 -0.135 0.000 1.145 42 S CA -0.760 57.236 58.200 -0.339 0.000 0.852 42 S CB 0.733 63.542 63.200 -0.653 0.000 1.119 42 S HN 0.088 nan 8.310 nan 0.000 0.465 43 L N 2.680 123.859 121.223 -0.073 0.000 2.465 43 L HA 0.034 4.374 4.340 0.001 0.000 0.224 43 L C 2.233 179.095 176.870 -0.013 0.000 1.145 43 L CA 1.230 56.059 54.840 -0.019 0.000 0.834 43 L CB -0.438 41.602 42.059 -0.031 0.000 0.944 43 L HN 0.825 nan 8.230 nan 0.000 0.451 44 S N -0.728 114.941 115.700 -0.051 0.000 2.558 44 S HA 0.110 4.581 4.470 0.001 0.000 0.217 44 S C 0.870 175.461 174.600 -0.016 0.000 0.975 44 S CA -0.050 58.142 58.200 -0.013 0.000 0.912 44 S CB -0.012 63.188 63.200 0.000 0.000 0.776 44 S HN 0.361 nan 8.310 nan 0.000 0.526 45 L N 2.772 123.962 121.223 -0.054 0.000 2.594 45 L HA 0.431 4.772 4.340 0.001 0.000 0.245 45 L C -2.677 174.269 176.870 0.128 0.000 1.460 45 L CA -2.056 52.784 54.840 0.001 0.000 0.865 45 L CB 1.168 43.110 42.059 -0.194 0.000 1.131 45 L HN 0.033 nan 8.230 nan 0.000 0.506 46 P HA -0.040 nan 4.420 nan 0.000 0.267 46 P C 0.045 177.394 177.300 0.082 0.000 1.200 46 P CA 0.019 63.170 63.100 0.084 0.000 0.772 46 P CB 0.985 32.727 31.700 0.070 0.000 0.855 47 L N 2.719 123.883 121.223 -0.097 0.000 2.540 47 L HA 0.015 4.356 4.340 0.001 0.000 0.276 47 L C 1.228 178.051 176.870 -0.078 0.000 1.212 47 L CA 0.878 55.522 54.840 -0.326 0.000 0.893 47 L CB -0.492 41.395 42.059 -0.285 0.000 1.138 47 L HN 0.561 nan 8.230 nan 0.000 0.491 48 Q N 2.926 122.732 119.800 0.010 0.000 2.647 48 Q HA 0.468 4.809 4.340 0.001 0.000 0.283 48 Q C -1.466 174.633 176.000 0.165 0.000 0.943 48 Q CA -1.205 54.661 55.803 0.104 0.000 0.813 48 Q CB 1.598 30.424 28.738 0.145 0.000 1.477 48 Q HN 0.481 nan 8.270 nan 0.000 0.393 49 R N 0.515 121.081 120.500 0.111 0.000 2.207 49 R HA 0.785 5.126 4.340 0.001 0.000 0.334 49 R C -0.148 176.209 176.300 0.094 0.000 1.013 49 R CA 0.380 56.541 56.100 0.102 0.000 0.858 49 R CB 1.458 31.795 30.300 0.061 0.000 1.094 49 R HN 0.964 nan 8.270 nan 0.000 0.457 50 G N 1.839 110.695 108.800 0.095 0.000 2.357 50 G HA2 -0.176 3.784 3.960 0.001 0.000 0.643 50 G HA3 -0.176 3.784 3.960 0.001 0.000 0.643 50 G C -1.288 173.653 174.900 0.068 0.000 1.358 50 G CA -1.148 43.991 45.100 0.065 0.000 0.986 50 G HN 0.633 nan 8.290 nan 0.000 0.620 51 N N -0.379 118.345 118.700 0.040 0.000 2.468 51 N HA 0.335 5.075 4.740 0.001 0.000 0.265 51 N C 0.147 175.704 175.510 0.079 0.000 1.199 51 N CA -0.008 53.063 53.050 0.035 0.000 0.928 51 N CB 0.556 39.052 38.487 0.015 0.000 1.059 51 N HN 0.376 nan 8.380 nan 0.000 0.467 52 I N 2.007 122.644 120.570 0.113 0.000 2.321 52 I HA 0.101 4.271 4.170 0.001 0.000 0.291 52 I C 1.272 177.474 176.117 0.141 0.000 0.998 52 I CA -0.243 61.145 61.300 0.147 0.000 1.227 52 I CB 1.441 39.565 38.000 0.207 0.000 1.368 52 I HN 0.634 nan 8.210 nan 0.000 0.466 53 T N -0.405 114.218 114.554 0.116 0.000 3.003 53 T HA 0.096 4.447 4.350 0.001 0.000 0.261 53 T C 0.808 175.578 174.700 0.116 0.000 1.003 53 T CA -0.271 61.897 62.100 0.112 0.000 0.917 53 T CB -0.017 68.897 68.868 0.077 0.000 1.084 53 T HN 0.582 nan 8.240 nan 0.000 0.522 54 S N 1.679 117.446 115.700 0.112 0.000 2.563 54 S HA 0.055 4.526 4.470 0.001 0.000 0.269 54 S C 0.565 175.240 174.600 0.124 0.000 1.364 54 S CA -0.065 58.196 58.200 0.101 0.000 1.010 54 S CB 0.262 63.518 63.200 0.093 0.000 0.877 54 S HN 0.174 nan 8.310 nan 0.000 0.549 55 D N 0.967 121.427 120.400 0.101 0.000 2.310 55 D HA 0.081 4.721 4.640 0.001 0.000 0.212 55 D C 2.014 178.416 176.300 0.169 0.000 0.965 55 D CA 1.205 55.275 54.000 0.115 0.000 0.879 55 D CB -0.427 40.409 40.800 0.060 0.000 0.921 55 D HN 0.694 nan 8.370 nan 0.000 0.510 56 A N -0.218 122.688 122.820 0.143 0.000 1.972 56 A HA -0.134 4.187 4.320 0.001 0.000 0.219 56 A C 2.289 179.986 177.584 0.188 0.000 1.169 56 A CA 0.925 53.047 52.037 0.141 0.000 0.635 56 A CB -0.506 18.550 19.000 0.093 0.000 0.810 56 A HN 0.158 nan 8.150 nan 0.000 0.446 57 V N -1.337 118.715 119.914 0.230 0.000 2.270 57 V HA -0.237 3.883 4.120 0.001 0.000 0.245 57 V C 2.229 178.592 176.094 0.448 0.000 1.043 57 V CA 2.125 64.627 62.300 0.336 0.000 1.014 57 V CB -0.995 31.045 31.823 0.363 0.000 0.645 57 V HN 0.648 nan 8.190 nan 0.000 0.447 58 F N 1.709 121.787 119.950 0.213 0.000 2.095 58 F HA -0.232 4.296 4.527 0.001 0.000 0.298 58 F C 2.382 178.235 175.800 0.087 0.000 1.104 58 F CA 2.142 60.187 58.000 0.076 0.000 1.232 58 F CB -0.287 38.666 39.000 -0.078 0.000 0.987 58 F HN 0.190 nan 8.300 nan 0.000 0.475 59 N N 0.101 119.009 118.700 0.346 0.000 2.166 59 N HA -0.218 4.523 4.740 0.001 0.000 0.186 59 N C 1.774 177.306 175.510 0.036 0.000 1.019 59 N CA 1.495 54.665 53.050 0.201 0.000 0.856 59 N CB -0.960 37.636 38.487 0.181 0.000 0.993 59 N HN 0.415 nan 8.380 nan 0.000 0.426 60 F N 0.765 120.661 119.950 -0.090 0.000 2.075 60 F HA -0.104 4.423 4.527 0.001 0.000 0.297 60 F C 1.853 177.429 175.800 -0.374 0.000 1.113 60 F CA 1.345 59.177 58.000 -0.281 0.000 1.218 60 F CB -0.505 38.218 39.000 -0.462 0.000 0.984 60 F HN -0.106 nan 8.300 nan 0.000 0.472 61 F N 0.548 120.411 119.950 -0.146 0.000 2.186 61 F HA -0.118 4.410 4.527 0.002 0.000 0.299 61 F C 2.321 177.920 175.800 -0.335 0.000 1.090 61 F CA 1.597 59.450 58.000 -0.246 0.000 1.307 61 F CB -0.909 38.056 39.000 -0.059 0.000 1.019 61 F HN 0.036 nan 8.300 nan 0.000 0.489 62 D N 0.068 120.323 120.400 -0.241 0.000 2.149 62 D HA -0.193 4.447 4.640 0.001 0.000 0.198 62 D C 1.796 177.981 176.300 -0.192 0.000 0.990 62 D CA 1.179 55.020 54.000 -0.264 0.000 0.839 62 D CB -0.180 40.461 40.800 -0.266 0.000 0.948 62 D HN 0.018 nan 8.370 nan 0.000 0.460 63 N N -0.281 118.272 118.700 -0.244 0.000 2.550 63 N HA -0.036 4.704 4.740 0.001 0.000 0.186 63 N C 1.241 176.574 175.510 -0.295 0.000 1.110 63 N CA 0.267 53.169 53.050 -0.247 0.000 0.912 63 N CB 0.148 38.474 38.487 -0.268 0.000 0.968 63 N HN 0.386 nan 8.380 nan 0.000 0.448 64 L N -0.063 120.958 121.223 -0.337 0.000 2.509 64 L HA 0.168 4.509 4.340 0.001 0.000 0.222 64 L C 0.640 177.411 176.870 -0.164 0.000 1.123 64 L CA 0.208 54.881 54.840 -0.279 0.000 0.856 64 L CB 0.093 41.983 42.059 -0.282 0.000 0.985 64 L HN -0.028 nan 8.230 nan 0.000 0.456 65 L N -0.521 120.620 121.223 -0.136 0.000 2.387 65 L HA 0.377 4.718 4.340 0.001 0.000 0.266 65 L C -2.120 174.706 176.870 -0.074 0.000 1.059 65 L CA -2.069 52.716 54.840 -0.092 0.000 0.801 65 L CB 0.460 42.473 42.059 -0.077 0.000 1.223 65 L HN -0.305 nan 8.230 nan 0.000 0.456 66 P HA -0.031 nan 4.420 nan 0.000 0.265 66 P C -0.570 176.711 177.300 -0.031 0.000 1.187 66 P CA 0.186 63.262 63.100 -0.040 0.000 0.766 66 P CB 0.507 32.188 31.700 -0.031 0.000 0.820 67 D N -0.244 120.142 120.400 -0.024 0.000 2.183 67 D HA -0.075 4.566 4.640 0.001 0.000 0.203 67 D C 0.758 177.054 176.300 -0.007 0.000 0.969 67 D CA 1.166 55.155 54.000 -0.017 0.000 0.842 67 D CB -0.270 40.523 40.800 -0.013 0.000 0.957 67 D HN 0.235 nan 8.370 nan 0.000 0.484 68 S N 0.397 116.093 115.700 -0.007 0.000 2.510 68 S HA 0.095 4.566 4.470 0.001 0.000 0.279 68 S C -1.735 172.866 174.600 0.001 0.000 1.284 68 S CA -1.342 56.857 58.200 -0.002 0.000 1.059 68 S CB 1.224 64.421 63.200 -0.005 0.000 0.901 68 S HN -0.186 nan 8.310 nan 0.000 0.491 69 P HA -0.000 nan 4.420 nan 0.000 0.220 69 P C 1.141 178.445 177.300 0.008 0.000 1.148 69 P CA 0.867 63.974 63.100 0.011 0.000 0.803 69 P CB 0.096 31.804 31.700 0.013 0.000 0.782 70 I N -1.327 119.246 120.570 0.005 0.000 2.202 70 I HA -0.192 3.979 4.170 0.001 0.000 0.242 70 I C 2.101 178.221 176.117 0.004 0.000 1.091 70 I CA 1.280 62.582 61.300 0.004 0.000 1.368 70 I CB -0.670 37.332 38.000 0.004 0.000 1.058 70 I HN -0.192 nan 8.210 nan 0.000 0.410 71 V N 0.892 120.807 119.914 0.002 0.000 2.490 71 V HA -0.243 3.878 4.120 0.001 0.000 0.250 71 V C 2.502 178.598 176.094 0.003 0.000 1.061 71 V CA 1.723 64.024 62.300 0.001 0.000 1.064 71 V CB -0.785 31.035 31.823 -0.004 0.000 0.670 71 V HN 0.376 nan 8.190 nan 0.000 0.461 72 R N -0.144 120.359 120.500 0.005 0.000 2.115 72 R HA -0.133 4.208 4.340 0.001 0.000 0.230 72 R C 2.015 178.323 176.300 0.013 0.000 1.111 72 R CA 1.490 57.597 56.100 0.011 0.000 0.976 72 R CB -0.410 29.898 30.300 0.014 0.000 0.870 72 R HN 0.510 nan 8.270 nan 0.000 0.445 73 D N 0.567 120.971 120.400 0.007 0.000 2.117 73 D HA -0.131 4.509 4.640 0.001 0.000 0.197 73 D C 1.951 178.244 176.300 -0.012 0.000 0.987 73 D CA 1.149 55.149 54.000 -0.000 0.000 0.829 73 D CB -0.113 40.685 40.800 -0.003 0.000 0.961 73 D HN 0.205 nan 8.370 nan 0.000 0.460 74 R N 0.213 120.707 120.500 -0.011 0.000 2.096 74 R HA -0.048 4.293 4.340 0.001 0.000 0.235 74 R C 2.544 178.829 176.300 -0.025 0.000 1.127 74 R CA 0.714 56.799 56.100 -0.025 0.000 0.968 74 R CB -0.300 29.990 30.300 -0.016 0.000 0.861 74 R HN 0.261 nan 8.270 nan 0.000 0.440 75 I N 0.239 120.818 120.570 0.015 0.000 2.226 75 I HA -0.244 3.927 4.170 0.001 0.000 0.245 75 I C 2.258 178.429 176.117 0.090 0.000 1.100 75 I CA 1.039 62.388 61.300 0.081 0.000 1.374 75 I CB -0.249 37.805 38.000 0.090 0.000 1.057 75 I HN -0.042 nan 8.210 nan 0.000 0.413 76 V N 1.896 121.832 119.914 0.038 0.000 2.343 76 V HA -0.292 3.829 4.120 0.001 0.000 0.247 76 V C 2.528 178.590 176.094 -0.053 0.000 1.051 76 V CA 2.388 64.702 62.300 0.023 0.000 1.036 76 V CB -0.786 31.041 31.823 0.007 0.000 0.654 76 V HN 0.533 nan 8.190 nan 0.000 0.451 77 K N 1.356 121.694 120.400 -0.104 0.000 2.103 77 K HA -0.167 4.153 4.320 0.001 0.000 0.204 77 K C 2.023 178.476 176.600 -0.244 0.000 1.052 77 K CA 1.597 57.752 56.287 -0.218 0.000 0.945 77 K CB -0.552 31.854 32.500 -0.157 0.000 0.722 77 K HN 0.255 nan 8.250 nan 0.000 0.443 78 R N 0.041 120.426 120.500 -0.193 0.000 2.096 78 R HA -0.077 4.264 4.340 0.001 0.000 0.235 78 R C 0.743 176.788 176.300 -0.426 0.000 1.127 78 R CA 1.595 57.483 56.100 -0.352 0.000 0.968 78 R CB -0.450 29.545 30.300 -0.509 0.000 0.861 78 R HN 0.530 nan 8.270 nan 0.000 0.440 79 Y N -1.385 118.962 120.300 0.077 0.000 2.612 79 Y HA 0.251 4.801 4.550 0.001 0.000 0.250 79 Y C -0.467 175.571 175.900 0.230 0.000 1.175 79 Y CA -0.408 57.777 58.100 0.142 0.000 1.205 79 Y CB 0.205 38.699 38.460 0.056 0.000 1.201 79 Y HN 0.152 nan 8.280 nan 0.000 0.532 80 H N -0.300 118.824 119.070 0.091 0.000 2.604 80 H HA -0.140 4.417 4.556 0.001 0.000 0.321 80 H C 0.559 175.938 175.328 0.086 0.000 1.132 80 H CA -0.209 55.880 56.048 0.069 0.000 1.129 80 H CB -1.347 28.447 29.762 0.053 0.000 1.526 80 H HN 0.434 nan 8.280 nan 0.000 0.415 81 A N 0.669 123.582 122.820 0.155 0.000 2.462 81 A HA 0.148 4.469 4.320 0.001 0.000 0.243 81 A C 1.493 179.138 177.584 0.102 0.000 1.076 81 A CA 0.134 52.245 52.037 0.123 0.000 0.773 81 A CB 0.432 19.492 19.000 0.101 0.000 1.010 81 A HN 0.578 nan 8.150 nan 0.000 0.493 82 K N 0.524 120.986 120.400 0.102 0.000 2.211 82 K HA -0.086 4.235 4.320 0.001 0.000 0.204 82 K C 0.739 177.391 176.600 0.087 0.000 1.047 82 K CA 1.561 57.905 56.287 0.095 0.000 0.935 82 K CB -0.258 32.305 32.500 0.105 0.000 0.728 82 K HN 0.909 nan 8.250 nan 0.000 0.452 83 S N -1.680 114.076 115.700 0.094 0.000 2.683 83 S HA 0.293 4.764 4.470 0.001 0.000 0.269 83 S C -0.268 174.386 174.600 0.090 0.000 1.165 83 S CA -1.094 57.159 58.200 0.089 0.000 0.840 83 S CB 1.145 64.408 63.200 0.104 0.000 1.169 83 S HN 0.050 nan 8.310 nan 0.000 0.490 84 R N 0.179 120.732 120.500 0.089 0.000 2.317 84 R HA 0.233 4.573 4.340 0.001 0.000 0.208 84 R C 0.151 176.517 176.300 0.110 0.000 0.914 84 R CA -0.045 56.105 56.100 0.083 0.000 1.060 84 R CB -0.059 30.281 30.300 0.067 0.000 1.015 84 R HN 0.585 nan 8.270 nan 0.000 0.498 85 Q N 0.609 120.505 119.800 0.159 0.000 2.421 85 Q HA 0.013 4.354 4.340 0.001 0.000 0.255 85 Q C -1.740 174.368 176.000 0.181 0.000 1.013 85 Q CA -1.438 54.501 55.803 0.227 0.000 0.895 85 Q CB 0.577 29.524 28.738 0.348 0.000 1.271 85 Q HN -0.120 nan 8.270 nan 0.000 0.460 86 P HA -0.239 nan 4.420 nan 0.000 0.214 86 P C 0.773 178.147 177.300 0.124 0.000 1.163 86 P CA 1.251 64.351 63.100 -0.000 0.000 0.889 86 P CB -0.024 31.492 31.700 -0.306 0.000 0.790 87 F N 0.964 121.018 119.950 0.173 0.000 2.091 87 F HA -0.258 4.270 4.527 0.001 0.000 0.299 87 F C 1.736 177.513 175.800 -0.038 0.000 1.103 87 F CA 1.859 59.839 58.000 -0.034 0.000 1.228 87 F CB -0.655 38.204 39.000 -0.235 0.000 0.984 87 F HN -0.130 nan 8.300 nan 0.000 0.477 88 D N 0.360 120.883 120.400 0.205 0.000 2.144 88 D HA -0.125 4.515 4.640 0.001 0.000 0.200 88 D C 2.433 178.716 176.300 -0.028 0.000 0.978 88 D CA 1.383 55.438 54.000 0.092 0.000 0.833 88 D CB -0.318 40.589 40.800 0.179 0.000 0.961 88 D HN 0.366 nan 8.370 nan 0.000 0.470 89 L N 0.233 121.449 121.223 -0.012 0.000 2.072 89 L HA -0.056 4.284 4.340 0.001 0.000 0.205 89 L C 2.534 179.337 176.870 -0.113 0.000 1.079 89 L CA 0.538 55.355 54.840 -0.037 0.000 0.752 89 L CB -0.337 41.715 42.059 -0.012 0.000 0.906 89 L HN -0.019 nan 8.230 nan 0.000 0.436 90 L N -0.841 120.298 121.223 -0.140 0.000 2.275 90 L HA -0.127 4.213 4.340 0.001 0.000 0.215 90 L C 2.602 179.321 176.870 -0.251 0.000 1.119 90 L CA 0.553 55.292 54.840 -0.169 0.000 0.790 90 L CB -0.358 41.623 42.059 -0.129 0.000 0.919 90 L HN 0.174 nan 8.230 nan 0.000 0.443 91 S N -0.544 114.945 115.700 -0.351 0.000 2.419 91 S HA -0.123 4.348 4.470 0.001 0.000 0.233 91 S C 1.757 176.208 174.600 -0.248 0.000 1.016 91 S CA 1.027 59.007 58.200 -0.366 0.000 0.974 91 S CB -0.046 62.891 63.200 -0.438 0.000 0.786 91 S HN 0.442 nan 8.310 nan 0.000 0.492 92 E N 0.770 120.817 120.200 -0.254 0.000 2.201 92 E HA 0.153 4.504 4.350 0.001 0.000 0.193 92 E C 1.703 178.016 176.600 -0.479 0.000 0.957 92 E CA 0.598 56.774 56.400 -0.374 0.000 0.858 92 E CB 0.021 29.474 29.700 -0.413 0.000 0.816 92 E HN 0.723 nan 8.360 nan 0.000 0.475 93 I N -3.490 116.878 120.570 -0.336 0.000 4.147 93 I HA 0.449 4.620 4.170 0.001 0.000 0.329 93 I C 1.318 177.332 176.117 -0.171 0.000 1.424 93 I CA 0.009 61.142 61.300 -0.277 0.000 1.127 93 I CB 0.668 38.538 38.000 -0.217 0.000 1.128 93 I HN -0.140 nan 8.210 nan 0.000 0.417 94 G N 1.234 109.945 108.800 -0.148 0.000 3.061 94 G HA2 -0.017 3.943 3.960 0.001 0.000 0.208 94 G HA3 -0.017 3.943 3.960 0.001 0.000 0.208 94 G C 1.441 176.304 174.900 -0.062 0.000 1.175 94 G CA -0.154 44.893 45.100 -0.087 0.000 0.812 94 G HN 0.365 nan 8.290 nan 0.000 0.523 95 R N -0.227 120.217 120.500 -0.094 0.000 2.096 95 R HA -0.060 4.281 4.340 0.001 0.000 0.235 95 R C -0.152 176.113 176.300 -0.058 0.000 1.127 95 R CA 1.181 57.227 56.100 -0.090 0.000 0.968 95 R CB 0.173 30.380 30.300 -0.155 0.000 0.861 95 R HN 0.248 nan 8.270 nan 0.000 0.440 96 D N 0.285 120.655 120.400 -0.051 0.000 2.469 96 D HA 0.239 4.880 4.640 0.001 0.000 0.251 96 D C -1.477 174.798 176.300 -0.042 0.000 1.173 96 D CA -0.179 53.801 54.000 -0.034 0.000 0.882 96 D CB 1.601 42.395 40.800 -0.011 0.000 1.129 96 D HN -0.026 nan 8.370 nan 0.000 0.549 97 S N 0.919 116.595 115.700 -0.040 0.000 2.715 97 S HA 0.499 4.970 4.470 0.001 0.000 0.307 97 S C -0.268 174.289 174.600 -0.071 0.000 1.119 97 S CA -0.726 57.437 58.200 -0.062 0.000 0.937 97 S CB 1.637 64.803 63.200 -0.057 0.000 1.150 97 S HN 0.271 nan 8.310 nan 0.000 0.521 98 V N 2.144 121.995 119.914 -0.105 0.000 2.673 98 V HA 0.482 4.602 4.120 0.001 0.000 0.303 98 V C 1.158 177.210 176.094 -0.069 0.000 1.046 98 V CA 1.707 63.935 62.300 -0.120 0.000 1.126 98 V CB -0.297 31.427 31.823 -0.165 0.000 0.934 98 V HN 1.296 nan 8.190 nan 0.000 0.487 99 G N 4.432 113.211 108.800 -0.034 0.000 2.484 99 G HA2 0.121 4.081 3.960 0.001 0.000 0.225 99 G HA3 0.121 4.081 3.960 0.001 0.000 0.225 99 G C 0.381 175.310 174.900 0.048 0.000 1.250 99 G CA -0.155 44.970 45.100 0.041 0.000 0.926 99 G HN 1.658 nan 8.290 nan 0.000 0.581 100 A N -0.642 122.225 122.820 0.079 0.000 2.508 100 A HA 0.661 4.981 4.320 0.001 0.000 0.257 100 A C 1.039 178.670 177.584 0.079 0.000 1.226 100 A CA 1.395 53.477 52.037 0.075 0.000 0.947 100 A CB -0.217 18.844 19.000 0.101 0.000 1.079 100 A HN 2.311 nan 8.150 nan 0.000 0.531 101 V N -0.840 119.123 119.914 0.081 0.000 2.455 101 V HA 0.602 4.723 4.120 0.001 0.000 0.273 101 V C -0.380 175.775 176.094 0.101 0.000 1.045 101 V CA 0.084 62.446 62.300 0.103 0.000 0.976 101 V CB 0.617 32.526 31.823 0.143 0.000 0.993 101 V HN 0.126 nan 8.190 nan 0.000 0.475 102 T N 7.712 122.348 114.554 0.136 0.000 2.772 102 T HA 0.611 4.962 4.350 0.001 0.000 0.288 102 T C -0.316 174.504 174.700 0.200 0.000 0.994 102 T CA -0.213 61.961 62.100 0.124 0.000 0.951 102 T CB 0.826 69.759 68.868 0.107 0.000 0.933 102 T HN 0.670 nan 8.240 nan 0.000 0.447 103 L N 5.098 126.394 121.223 0.122 0.000 2.287 103 L HA 0.644 4.985 4.340 0.001 0.000 0.287 103 L C -0.478 176.432 176.870 0.067 0.000 1.022 103 L CA -0.657 54.250 54.840 0.112 0.000 0.814 103 L CB 1.027 43.107 42.059 0.036 0.000 1.217 103 L HN 0.509 nan 8.230 nan 0.000 0.420 104 I N 4.412 125.073 120.570 0.150 0.000 2.499 104 I HA 0.369 4.540 4.170 0.001 0.000 0.288 104 I C -2.374 173.808 176.117 0.108 0.000 1.048 104 I CA -2.121 59.248 61.300 0.114 0.000 1.062 104 I CB 2.530 40.625 38.000 0.158 0.000 1.238 104 I HN 0.288 nan 8.210 nan 0.000 0.426 105 P HA -0.034 nan 4.420 nan 0.000 0.265 105 P C 0.543 177.891 177.300 0.080 0.000 1.187 105 P CA 0.220 63.331 63.100 0.018 0.000 0.766 105 P CB 0.802 32.499 31.700 -0.006 0.000 0.820 106 E N 2.516 122.762 120.200 0.076 0.000 2.072 106 E HA -0.215 4.136 4.350 0.001 0.000 0.191 106 E C 0.765 177.408 176.600 0.072 0.000 0.985 106 E CA 1.168 57.618 56.400 0.085 0.000 0.801 106 E CB -0.131 29.604 29.700 0.059 0.000 0.750 106 E HN 0.513 nan 8.360 nan 0.000 0.452 107 D N 0.795 121.228 120.400 0.055 0.000 2.395 107 D HA -0.083 4.558 4.640 0.001 0.000 0.250 107 D C -0.276 176.045 176.300 0.035 0.000 1.203 107 D CA 0.132 54.157 54.000 0.041 0.000 0.872 107 D CB -0.396 40.425 40.800 0.035 0.000 0.941 107 D HN 0.176 nan 8.370 nan 0.000 0.504 108 E N 0.332 120.559 120.200 0.044 0.000 2.200 108 E HA 0.193 4.544 4.350 0.001 0.000 0.283 108 E C 0.186 176.788 176.600 0.003 0.000 1.015 108 E CA -0.378 56.039 56.400 0.027 0.000 0.819 108 E CB 0.760 30.491 29.700 0.052 0.000 1.081 108 E HN 0.131 nan 8.360 nan 0.000 0.397 109 T N 0.785 115.325 114.554 -0.024 0.000 3.248 109 T HA 0.287 4.637 4.350 0.001 0.000 0.271 109 T C -0.020 174.628 174.700 -0.087 0.000 1.005 109 T CA -0.492 61.584 62.100 -0.040 0.000 0.902 109 T CB -0.064 68.790 68.868 -0.023 0.000 1.102 109 T HN 0.107 nan 8.240 nan 0.000 0.548 110 V N 1.456 121.276 119.914 -0.155 0.000 2.612 110 V HA 0.498 4.619 4.120 0.001 0.000 0.301 110 V C 0.326 176.202 176.094 -0.364 0.000 1.046 110 V CA -0.748 61.392 62.300 -0.267 0.000 0.946 110 V CB 1.725 33.326 31.823 -0.369 0.000 1.003 110 V HN 0.434 nan 8.190 nan 0.000 0.459 111 T N 3.503 117.876 114.554 -0.301 0.000 2.781 111 T HA 0.345 4.696 4.350 0.001 0.000 0.305 111 T C -0.315 174.236 174.700 -0.249 0.000 1.001 111 T CA -0.266 61.696 62.100 -0.231 0.000 0.950 111 T CB -0.362 68.434 68.868 -0.121 0.000 0.955 111 T HN 0.550 nan 8.240 nan 0.000 0.471 112 H N 4.895 123.919 119.070 -0.077 0.000 2.620 112 H HA 0.256 4.813 4.556 0.001 0.000 0.313 112 H C -1.882 173.411 175.328 -0.059 0.000 1.075 112 H CA -2.097 53.910 56.048 -0.068 0.000 1.397 112 H CB 0.847 30.555 29.762 -0.091 0.000 1.446 112 H HN 0.425 nan 8.280 nan 0.000 0.493 113 P HA 0.061 nan 4.420 nan 0.000 0.269 113 P C 0.525 177.853 177.300 0.046 0.000 1.215 113 P CA -0.127 63.000 63.100 0.044 0.000 0.780 113 P CB 1.143 32.863 31.700 0.032 0.000 0.898 117 W N -0.086 121.223 121.300 0.016 0.000 2.937 117 W HA 0.794 5.455 4.660 0.002 0.000 0.360 117 W C -1.150 175.365 176.519 -0.006 0.000 1.215 117 W CA -0.277 57.069 57.345 0.002 0.000 1.183 117 W CB 0.817 30.288 29.460 0.018 0.000 1.458 117 W HN 0.925 nan 8.180 nan 0.000 0.574 118 E N 2.186 122.529 120.200 0.238 0.000 2.241 118 E HA 0.226 4.577 4.350 0.001 0.000 0.263 118 E C -0.859 175.857 176.600 0.194 0.000 0.882 118 E CA -0.868 55.603 56.400 0.117 0.000 0.769 118 E CB 1.592 31.311 29.700 0.032 0.000 1.185 118 E HN 0.456 nan 8.360 nan 0.000 0.415 119 K N 5.202 125.725 120.400 0.205 0.000 2.401 119 K HA 0.129 4.449 4.320 0.001 0.000 0.278 119 K C -0.775 175.884 176.600 0.098 0.000 1.018 119 K CA -0.084 56.304 56.287 0.168 0.000 0.981 119 K CB 0.459 33.044 32.500 0.142 0.000 0.933 119 K HN 0.556 nan 8.250 nan 0.000 0.477 120 L N 3.949 125.231 121.223 0.099 0.000 2.289 120 L HA 0.221 4.561 4.340 0.001 0.000 0.285 120 L C 0.738 177.657 176.870 0.082 0.000 1.049 120 L CA -0.799 54.089 54.840 0.080 0.000 0.804 120 L CB 1.620 43.734 42.059 0.092 0.000 1.195 120 L HN 0.818 nan 8.230 nan 0.000 0.428 121 T N -2.242 112.347 114.554 0.059 0.000 2.788 121 T HA 0.044 4.395 4.350 0.001 0.000 0.287 121 T C 0.937 175.674 174.700 0.062 0.000 1.007 121 T CA -0.572 61.560 62.100 0.053 0.000 1.005 121 T CB 1.191 70.081 68.868 0.036 0.000 1.012 121 T HN 0.736 nan 8.240 nan 0.000 0.530 122 E N 0.322 120.557 120.200 0.058 0.000 2.160 122 E HA -0.171 4.180 4.350 0.001 0.000 0.195 122 E C 2.197 178.821 176.600 0.040 0.000 0.991 122 E CA 1.073 57.508 56.400 0.059 0.000 0.810 122 E CB -0.450 29.279 29.700 0.050 0.000 0.742 122 E HN 0.794 nan 8.360 nan 0.000 0.466 123 A N 0.765 123.603 122.820 0.031 0.000 1.929 123 A HA -0.092 4.228 4.320 0.001 0.000 0.216 123 A C 2.135 179.731 177.584 0.019 0.000 1.176 123 A CA 1.163 53.212 52.037 0.020 0.000 0.628 123 A CB -0.290 18.719 19.000 0.016 0.000 0.816 123 A HN 0.111 nan 8.150 nan 0.000 0.444 124 R N -1.059 119.457 120.500 0.027 0.000 2.115 124 R HA -0.021 4.319 4.340 0.001 0.000 0.226 124 R C 1.964 178.282 176.300 0.030 0.000 1.100 124 R CA 1.043 57.159 56.100 0.027 0.000 0.980 124 R CB -0.321 29.997 30.300 0.030 0.000 0.875 124 R HN 0.452 nan 8.270 nan 0.000 0.445 125 L N 1.287 122.533 121.223 0.038 0.000 2.046 125 L HA -0.149 4.191 4.340 0.001 0.000 0.208 125 L C 1.965 178.841 176.870 0.010 0.000 1.077 125 L CA 1.948 56.806 54.840 0.031 0.000 0.747 125 L CB -0.585 41.504 42.059 0.050 0.000 0.896 125 L HN 0.223 nan 8.230 nan 0.000 0.432 126 E N -0.667 119.539 120.200 0.009 0.000 2.118 126 E HA -0.307 4.044 4.350 0.001 0.000 0.195 126 E C 2.112 178.707 176.600 -0.009 0.000 0.992 126 E CA 1.449 57.848 56.400 -0.002 0.000 0.804 126 E CB -0.110 29.589 29.700 -0.002 0.000 0.741 126 E HN 0.681 nan 8.360 nan 0.000 0.458 127 E N -0.300 119.899 120.200 -0.002 0.000 2.077 127 E HA -0.174 4.177 4.350 0.001 0.000 0.193 127 E C 2.054 178.657 176.600 0.005 0.000 0.989 127 E CA 1.288 57.683 56.400 -0.008 0.000 0.800 127 E CB 0.188 29.891 29.700 0.004 0.000 0.746 127 E HN 0.147 nan 8.360 nan 0.000 0.452 128 V N 1.154 121.089 119.914 0.036 0.000 2.358 128 V HA -0.229 3.892 4.120 0.001 0.000 0.246 128 V C 2.272 178.403 176.094 0.061 0.000 1.047 128 V CA 1.345 63.693 62.300 0.079 0.000 1.035 128 V CB -0.327 31.564 31.823 0.114 0.000 0.658 128 V HN 0.353 nan 8.190 nan 0.000 0.452 129 L N 0.636 121.878 121.223 0.030 0.000 2.552 129 L HA -0.025 4.316 4.340 0.001 0.000 0.227 129 L C 1.920 178.841 176.870 0.085 0.000 1.146 129 L CA 1.486 56.353 54.840 0.045 0.000 0.858 129 L CB -0.632 41.427 42.059 0.000 0.000 0.969 129 L HN 0.576 nan 8.230 nan 0.000 0.451 130 T N -5.474 109.063 114.554 -0.029 0.000 3.145 130 T HA 0.309 4.660 4.350 0.001 0.000 0.281 130 T C 1.539 175.978 174.700 -0.435 0.000 1.003 130 T CA 0.343 62.290 62.100 -0.254 0.000 0.901 130 T CB 0.625 69.363 68.868 -0.218 0.000 1.112 130 T HN 0.122 nan 8.240 nan 0.000 0.535 131 A N 1.653 124.371 122.820 -0.171 0.000 2.070 131 A HA -0.006 4.314 4.320 0.001 0.000 0.220 131 A C 1.930 179.430 177.584 -0.140 0.000 1.159 131 A CA 1.397 53.358 52.037 -0.127 0.000 0.656 131 A CB -1.144 17.847 19.000 -0.016 0.000 0.800 131 A HN 0.880 nan 8.150 nan 0.000 0.453 132 Y N -0.412 119.879 120.300 -0.015 0.000 2.333 132 Y HA -0.071 4.480 4.550 0.002 0.000 0.290 132 Y C 1.730 177.620 175.900 -0.018 0.000 1.144 132 Y CA 1.304 59.393 58.100 -0.019 0.000 1.228 132 Y CB -0.600 37.850 38.460 -0.018 0.000 0.985 132 Y HN 0.198 nan 8.280 nan 0.000 0.542 133 K N 0.786 120.815 120.400 -0.618 0.000 2.283 133 K HA 0.090 4.411 4.320 0.001 0.000 0.202 133 K C 1.567 178.078 176.600 -0.148 0.000 1.048 133 K CA 0.914 56.993 56.287 -0.346 0.000 0.948 133 K CB -0.129 32.103 32.500 -0.447 0.000 0.742 133 K HN 0.446 nan 8.250 nan 0.000 0.458 134 A N 1.254 123.992 122.820 -0.137 0.000 2.610 134 A HA 0.100 4.421 4.320 0.001 0.000 0.286 134 A C -0.650 176.905 177.584 -0.048 0.000 1.306 134 A CA -0.260 51.729 52.037 -0.078 0.000 0.942 134 A CB 0.071 19.023 19.000 -0.079 0.000 1.112 134 A HN 0.225 nan 8.150 nan 0.000 0.527 135 D N -0.261 120.125 120.400 -0.023 0.000 2.837 135 D HA -0.146 4.494 4.640 0.001 0.000 0.230 135 D C -0.144 176.144 176.300 -0.021 0.000 1.152 135 D CA 0.894 54.890 54.000 -0.007 0.000 0.736 135 D CB -1.046 39.743 40.800 -0.018 0.000 1.084 135 D HN 0.352 nan 8.370 nan 0.000 0.429 136 I N 1.035 121.594 120.570 -0.018 0.000 2.396 136 I HA 0.258 4.428 4.170 0.001 0.000 0.292 136 I C -1.763 174.349 176.117 -0.009 0.000 0.999 136 I CA -1.910 59.370 61.300 -0.033 0.000 1.310 136 I CB 1.114 39.092 38.000 -0.036 0.000 1.404 136 I HN -0.196 nan 8.210 nan 0.000 0.496 137 P HA 0.284 nan 4.420 nan 0.000 0.294 137 P C -0.093 177.176 177.300 -0.052 0.000 1.294 137 P CA -0.438 62.649 63.100 -0.021 0.000 0.827 137 P CB 1.414 33.107 31.700 -0.011 0.000 0.992 138 L N 0.996 122.193 121.223 -0.043 0.000 3.742 138 L HA -0.296 4.044 4.340 0.001 0.000 0.431 138 L C 1.015 177.813 176.870 -0.120 0.000 1.220 138 L CA 0.925 55.717 54.840 -0.081 0.000 0.863 138 L CB -2.391 39.590 42.059 -0.129 0.000 1.751 138 L HN 0.980 nan 8.230 nan 0.000 0.922 142 R N 1.499 121.997 120.500 -0.004 0.000 2.193 142 R HA -0.120 4.221 4.340 0.001 0.000 0.229 142 R C 1.595 177.910 176.300 0.024 0.000 1.110 142 R CA 1.773 57.864 56.100 -0.015 0.000 0.988 142 R CB -0.118 30.165 30.300 -0.028 0.000 0.871 142 R HN 0.783 nan 8.270 nan 0.000 0.458 143 E N 1.080 121.303 120.200 0.040 0.000 2.268 143 E HA -0.119 4.231 4.350 0.001 0.000 0.195 143 E C -0.272 176.370 176.600 0.069 0.000 0.995 143 E CA 0.743 57.170 56.400 0.046 0.000 0.836 143 E CB 0.375 30.099 29.700 0.040 0.000 0.763 143 E HN 0.142 nan 8.360 nan 0.000 0.491 144 E N 0.729 120.996 120.200 0.111 0.000 2.129 144 E HA 0.066 4.416 4.350 0.001 0.000 0.268 144 E C -0.598 176.114 176.600 0.186 0.000 0.900 144 E CA -0.265 56.226 56.400 0.152 0.000 0.755 144 E CB 1.485 31.317 29.700 0.220 0.000 1.117 144 E HN 0.095 nan 8.360 nan 0.000 0.410 145 N N 1.970 120.763 118.700 0.154 0.000 2.336 145 N HA -0.084 4.657 4.740 0.001 0.000 0.189 145 N C -0.183 175.440 175.510 0.188 0.000 1.113 145 N CA 0.285 53.440 53.050 0.176 0.000 0.858 145 N CB 0.462 39.023 38.487 0.123 0.000 0.970 145 N HN 0.171 nan 8.380 nan 0.000 0.471 146 D N -0.450 120.064 120.400 0.190 0.000 2.957 146 D HA 0.101 4.742 4.640 0.001 0.000 0.352 146 D C -1.479 174.967 176.300 0.242 0.000 1.352 146 D CA -0.358 53.745 54.000 0.170 0.000 0.831 146 D CB -0.725 40.151 40.800 0.127 0.000 1.147 146 D HN 0.198 nan 8.370 nan 0.000 0.467 147 F N 1.976 121.974 119.950 0.079 0.000 2.564 147 F HA 0.416 4.944 4.527 0.001 0.000 0.368 147 F C -0.640 175.201 175.800 0.068 0.000 1.127 147 F CA -0.919 57.125 58.000 0.073 0.000 1.170 147 F CB 0.457 39.513 39.000 0.093 0.000 1.397 147 F HN -0.301 nan 8.300 nan 0.000 0.493 148 R N 7.523 128.114 120.500 0.152 0.000 2.352 148 R HA 0.455 4.796 4.340 0.001 0.000 0.304 148 R C -0.797 175.458 176.300 -0.074 0.000 1.104 148 R CA -0.443 55.617 56.100 -0.067 0.000 0.991 148 R CB 1.278 31.499 30.300 -0.132 0.000 1.140 148 R HN 0.727 nan 8.270 nan 0.000 0.540 149 I N -2.347 118.134 120.570 -0.147 0.000 2.934 149 I HA 0.694 4.865 4.170 0.001 0.000 0.306 149 I C -0.410 175.634 176.117 -0.122 0.000 1.110 149 I CA -0.957 60.280 61.300 -0.106 0.000 1.019 149 I CB 2.669 40.621 38.000 -0.079 0.000 1.227 149 I HN 0.202 nan 8.210 nan 0.000 0.434 150 S N 2.758 118.402 115.700 -0.093 0.000 2.575 150 S HA 0.797 5.267 4.470 0.001 0.000 0.278 150 S C -1.323 173.224 174.600 -0.089 0.000 1.139 150 S CA -0.394 57.751 58.200 -0.092 0.000 0.954 150 S CB 1.676 64.823 63.200 -0.090 0.000 1.054 150 S HN 0.562 nan 8.310 nan 0.000 0.483 151 V N 3.622 123.484 119.914 -0.086 0.000 2.686 151 V HA 0.798 4.919 4.120 0.001 0.000 0.306 151 V C 0.597 176.643 176.094 -0.080 0.000 1.065 151 V CA -0.598 61.648 62.300 -0.091 0.000 0.894 151 V CB 1.460 33.234 31.823 -0.082 0.000 1.004 151 V HN 1.086 nan 8.190 nan 0.000 0.424 152 A N 2.854 125.621 122.820 -0.088 0.000 2.260 152 A HA 0.935 5.256 4.320 0.001 0.000 0.278 152 A C 0.734 178.299 177.584 -0.031 0.000 1.269 152 A CA 0.334 52.331 52.037 -0.066 0.000 0.824 152 A CB 0.030 18.982 19.000 -0.080 0.000 1.238 152 A HN 2.526 nan 8.150 nan 0.000 0.507 153 G N -3.904 104.893 108.800 -0.006 0.000 2.675 153 G HA2 0.386 4.346 3.960 0.001 0.000 0.686 153 G HA3 0.386 4.346 3.960 0.001 0.000 0.686 153 G C 0.426 175.335 174.900 0.015 0.000 1.215 153 G CA 0.162 45.279 45.100 0.029 0.000 0.777 153 G HN 1.960 nan 8.290 nan 0.000 0.638 154 A N 0.494 123.334 122.820 0.032 0.000 2.123 154 A HA 0.365 4.686 4.320 0.001 0.000 0.214 154 A C 1.340 178.926 177.584 0.004 0.000 1.152 154 A CA 1.897 53.944 52.037 0.017 0.000 0.728 154 A CB -0.062 18.957 19.000 0.030 0.000 0.814 154 A HN 1.009 nan 8.150 nan 0.000 0.464 155 Q N 0.732 120.538 119.800 0.010 0.000 2.332 155 Q HA 0.225 4.566 4.340 0.001 0.000 0.263 155 Q C -0.310 175.670 176.000 -0.034 0.000 0.979 155 Q CA -0.399 55.396 55.803 -0.013 0.000 0.885 155 Q CB 0.487 29.227 28.738 0.003 0.000 1.218 155 Q HN 0.376 nan 8.270 nan 0.000 0.405 156 E N 3.639 123.796 120.200 -0.071 0.000 2.452 156 E HA -0.032 4.319 4.350 0.001 0.000 0.261 156 E C -0.982 175.587 176.600 -0.052 0.000 0.987 156 E CA 0.626 56.976 56.400 -0.082 0.000 0.926 156 E CB 0.402 29.987 29.700 -0.191 0.000 0.934 156 E HN 0.558 nan 8.360 nan 0.000 0.452 157 K N 1.368 121.753 120.400 -0.026 0.000 2.680 157 K HA 0.521 4.841 4.320 0.001 0.000 0.295 157 K C -1.215 175.382 176.600 -0.005 0.000 1.052 157 K CA -0.774 55.503 56.287 -0.017 0.000 0.863 157 K CB 1.585 34.072 32.500 -0.022 0.000 1.549 157 K HN 0.511 nan 8.250 nan 0.000 0.391 158 T N -1.294 113.259 114.554 -0.001 0.000 2.671 158 T HA 0.767 5.118 4.350 0.001 0.000 0.300 158 T C -1.916 172.809 174.700 0.042 0.000 1.238 158 T CA -0.094 62.021 62.100 0.025 0.000 1.020 158 T CB 1.622 70.542 68.868 0.086 0.000 1.503 158 T HN 0.957 nan 8.240 nan 0.000 0.497 159 A N 1.277 124.171 122.820 0.123 0.000 2.455 159 A HA 0.846 5.167 4.320 0.001 0.000 0.300 159 A C -1.711 176.017 177.584 0.239 0.000 1.040 159 A CA -0.532 51.583 52.037 0.131 0.000 0.697 159 A CB 1.037 20.086 19.000 0.082 0.000 1.265 159 A HN 0.763 nan 8.150 nan 0.000 0.407 160 L N 0.981 122.329 121.223 0.209 0.000 2.341 160 L HA 0.630 4.970 4.340 0.001 0.000 0.254 160 L C -1.233 175.810 176.870 0.289 0.000 1.040 160 L CA -1.071 53.908 54.840 0.231 0.000 0.837 160 L CB 2.145 44.340 42.059 0.227 0.000 1.425 160 L HN 0.686 nan 8.230 nan 0.000 0.414 161 L N 1.732 123.083 121.223 0.213 0.000 2.282 161 L HA 0.495 4.836 4.340 0.001 0.000 0.288 161 L C -0.337 176.582 176.870 0.082 0.000 1.033 161 L CA 0.046 54.965 54.840 0.132 0.000 0.807 161 L CB 1.140 43.199 42.059 -0.001 0.000 1.209 161 L HN 0.474 nan 8.230 nan 0.000 0.423 162 R N 5.994 126.515 120.500 0.036 0.000 2.255 162 R HA 0.503 4.844 4.340 0.001 0.000 0.326 162 R C -1.433 174.706 176.300 -0.269 0.000 0.986 162 R CA -0.623 55.274 56.100 -0.338 0.000 0.847 162 R CB 0.745 30.701 30.300 -0.574 0.000 1.111 162 R HN 0.627 nan 8.270 nan 0.000 0.452 163 I N 4.925 125.262 120.570 -0.390 0.000 2.411 163 I HA 0.244 4.415 4.170 0.001 0.000 0.284 163 I C 1.073 177.007 176.117 -0.305 0.000 1.012 163 I CA 0.188 61.257 61.300 -0.384 0.000 1.119 163 I CB 0.709 38.369 38.000 -0.566 0.000 1.261 163 I HN 1.006 nan 8.210 nan 0.000 0.448 164 G N 7.001 115.635 108.800 -0.278 0.000 2.591 164 G HA2 -0.389 3.572 3.960 0.001 0.000 0.298 164 G HA3 -0.389 3.572 3.960 0.001 0.000 0.298 164 G C 0.584 175.314 174.900 -0.282 0.000 1.195 164 G CA 0.887 45.850 45.100 -0.229 0.000 0.989 164 G HN 0.638 nan 8.290 nan 0.000 0.551 165 N N 1.785 120.336 118.700 -0.248 0.000 2.235 165 N HA 0.218 4.959 4.740 0.001 0.000 0.209 165 N C -0.506 174.776 175.510 -0.380 0.000 1.122 165 N CA 0.607 53.483 53.050 -0.290 0.000 0.845 165 N CB 0.219 38.610 38.487 -0.160 0.000 1.004 165 N HN 0.443 nan 8.380 nan 0.000 0.499 166 D N -0.258 119.908 120.400 -0.391 0.000 2.185 166 D HA 0.151 4.791 4.640 0.001 0.000 0.247 166 D C -0.649 175.353 176.300 -0.496 0.000 1.027 166 D CA -0.245 53.559 54.000 -0.327 0.000 0.861 166 D CB 0.780 41.509 40.800 -0.119 0.000 1.202 166 D HN 0.149 nan 8.370 nan 0.000 0.453 167 W N 1.422 122.692 121.300 -0.050 0.000 2.351 167 W HA 0.390 5.051 4.660 0.001 0.000 0.311 167 W C -0.143 176.352 176.519 -0.040 0.000 1.168 167 W CA -0.465 56.842 57.345 -0.063 0.000 1.200 167 W CB 1.038 30.464 29.460 -0.057 0.000 1.221 167 W HN 0.135 nan 8.180 nan 0.000 0.519 168 C N 3.724 123.132 119.300 0.179 0.000 2.994 168 C HA 0.565 5.025 4.460 0.001 0.000 0.304 168 C C -0.064 174.945 174.990 0.032 0.000 1.273 168 C CA -1.138 57.947 59.018 0.112 0.000 1.537 168 C CB 1.121 28.925 27.740 0.107 0.000 2.001 168 C HN 0.462 nan 8.230 nan 0.000 0.471 169 I N 4.461 125.002 120.570 -0.048 0.000 2.315 169 I HA 0.276 4.447 4.170 0.001 0.000 0.291 169 I C -1.883 174.211 176.117 -0.038 0.000 1.006 169 I CA -1.387 59.753 61.300 -0.267 0.000 1.265 169 I CB 1.469 39.191 38.000 -0.463 0.000 1.387 169 I HN 0.413 nan 8.210 nan 0.000 0.475 170 P HA 0.212 nan 4.420 nan 0.000 0.274 170 P C -1.094 176.265 177.300 0.098 0.000 1.231 170 P CA -0.540 62.634 63.100 0.123 0.000 0.790 170 P CB 1.261 33.019 31.700 0.097 0.000 0.951 171 K N 0.743 121.216 120.400 0.121 0.000 2.208 171 K HA 0.629 4.950 4.320 0.001 0.000 0.247 171 K C 0.947 177.587 176.600 0.066 0.000 0.953 171 K CA 0.286 56.624 56.287 0.084 0.000 0.837 171 K CB 0.659 33.198 32.500 0.065 0.000 1.131 171 K HN 0.807 nan 8.250 nan 0.000 0.431 172 G N 1.692 110.527 108.800 0.058 0.000 2.591 172 G HA2 -0.326 3.634 3.960 0.001 0.000 0.298 172 G HA3 -0.326 3.634 3.960 0.001 0.000 0.298 172 G C 0.653 175.465 174.900 -0.147 0.000 1.195 172 G CA 0.468 45.578 45.100 0.017 0.000 0.989 172 G HN 0.776 nan 8.290 nan 0.000 0.551 173 I N -0.587 119.929 120.570 -0.091 0.000 3.891 173 I HA 0.385 4.556 4.170 0.001 0.000 0.331 173 I C 0.630 176.717 176.117 -0.049 0.000 1.406 173 I CA 0.165 61.398 61.300 -0.113 0.000 1.139 173 I CB -0.163 37.764 38.000 -0.121 0.000 1.056 173 I HN 0.217 nan 8.210 nan 0.000 0.399 174 T N 4.527 119.077 114.554 -0.005 0.000 2.888 174 T HA 0.230 4.581 4.350 0.001 0.000 0.301 174 T C -2.211 172.481 174.700 -0.013 0.000 1.001 174 T CA -0.448 61.662 62.100 0.015 0.000 1.147 174 T CB 0.459 69.389 68.868 0.104 0.000 0.931 174 T HN 0.167 nan 8.240 nan 0.000 0.541 175 P HA 0.291 nan 4.420 nan 0.000 0.276 175 P C 0.045 177.310 177.300 -0.059 0.000 1.252 175 P CA -0.655 62.401 63.100 -0.074 0.000 0.802 175 P CB 0.383 32.003 31.700 -0.134 0.000 1.035 176 T N -3.166 111.377 114.554 -0.019 0.000 2.902 176 T HA 0.425 4.775 4.350 0.001 0.000 0.280 176 T C 0.872 175.564 174.700 -0.013 0.000 0.992 176 T CA -0.128 61.991 62.100 0.032 0.000 1.015 176 T CB 0.364 69.284 68.868 0.088 0.000 1.044 176 T HN 0.516 nan 8.240 nan 0.000 0.520 177 T N -3.026 111.576 114.554 0.080 0.000 2.975 177 T HA 0.280 4.631 4.350 0.001 0.000 0.261 177 T C -0.103 174.553 174.700 -0.074 0.000 0.984 177 T CA -0.091 62.019 62.100 0.017 0.000 0.911 177 T CB -0.254 68.701 68.868 0.145 0.000 1.127 177 T HN 0.756 nan 8.240 nan 0.000 0.514 178 H N -0.320 118.813 119.070 0.105 0.000 2.851 178 H HA 0.649 5.206 4.556 0.001 0.000 0.372 178 H C -1.224 174.118 175.328 0.024 0.000 1.158 178 H CA -0.837 55.274 56.048 0.105 0.000 1.159 178 H CB 1.658 31.583 29.762 0.272 0.000 1.757 178 H HN 0.124 nan 8.280 nan 0.000 0.546 179 I N 3.522 124.136 120.570 0.072 0.000 2.321 179 I HA 0.213 4.384 4.170 0.001 0.000 0.291 179 I C -0.488 175.637 176.117 0.014 0.000 0.998 179 I CA -0.530 60.774 61.300 0.007 0.000 1.227 179 I CB 0.824 38.783 38.000 -0.068 0.000 1.368 179 I HN 0.343 nan 8.210 nan 0.000 0.466 180 I N 7.039 127.593 120.570 -0.026 0.000 2.330 180 I HA 0.316 4.487 4.170 0.001 0.000 0.289 180 I C 0.014 176.102 176.117 -0.048 0.000 1.001 180 I CA -0.643 60.608 61.300 -0.082 0.000 1.193 180 I CB 0.897 38.789 38.000 -0.180 0.000 1.345 180 I HN 0.478 nan 8.210 nan 0.000 0.461 181 K N 6.763 127.146 120.400 -0.029 0.000 2.156 181 K HA 0.686 5.007 4.320 0.001 0.000 0.271 181 K C -0.664 175.918 176.600 -0.029 0.000 0.995 181 K CA -0.641 55.637 56.287 -0.016 0.000 0.890 181 K CB 2.125 34.634 32.500 0.016 0.000 1.073 181 K HN 0.417 nan 8.250 nan 0.000 0.454 182 L N 3.399 124.596 121.223 -0.043 0.000 2.334 182 L HA 0.467 4.808 4.340 0.001 0.000 0.270 182 L C -2.068 174.751 176.870 -0.085 0.000 1.018 182 L CA -2.440 52.362 54.840 -0.062 0.000 0.811 182 L CB 1.035 43.048 42.059 -0.077 0.000 1.271 182 L HN 0.368 nan 8.230 nan 0.000 0.443 199 S N -0.475 115.216 115.700 -0.015 0.000 2.419 199 S HA -0.113 4.358 4.470 0.001 0.000 0.233 199 S C 1.563 176.193 174.600 0.050 0.000 1.016 199 S CA 1.433 59.643 58.200 0.017 0.000 0.974 199 S CB 0.080 63.285 63.200 0.007 0.000 0.786 199 S HN 0.264 nan 8.310 nan 0.000 0.492 200 V N 2.114 122.047 119.914 0.031 0.000 2.307 200 V HA -0.149 3.972 4.120 0.001 0.000 0.245 200 V C 2.075 178.252 176.094 0.139 0.000 1.045 200 V CA 1.655 63.992 62.300 0.063 0.000 1.024 200 V CB -0.484 31.346 31.823 0.011 0.000 0.651 200 V HN 0.441 nan 8.190 nan 0.000 0.449 201 D N -0.163 120.284 120.400 0.077 0.000 2.144 201 D HA -0.151 4.490 4.640 0.001 0.000 0.200 201 D C 2.047 178.578 176.300 0.386 0.000 0.978 201 D CA 1.060 55.153 54.000 0.155 0.000 0.833 201 D CB -0.300 40.285 40.800 -0.358 0.000 0.961 201 D HN 0.361 nan 8.370 nan 0.000 0.470 202 N N 1.698 120.523 118.700 0.209 0.000 2.025 202 N HA -0.208 4.532 4.740 0.001 0.000 0.194 202 N C 1.685 177.374 175.510 0.297 0.000 1.044 202 N CA 1.351 54.538 53.050 0.229 0.000 0.851 202 N CB -0.146 38.400 38.487 0.097 0.000 1.036 202 N HN 0.231 nan 8.380 nan 0.000 0.422 203 E N -1.218 119.126 120.200 0.239 0.000 2.110 203 E HA -0.224 4.127 4.350 0.001 0.000 0.193 203 E C 1.954 178.736 176.600 0.303 0.000 0.988 203 E CA 0.792 57.334 56.400 0.236 0.000 0.804 203 E CB -0.300 29.511 29.700 0.185 0.000 0.745 203 E HN 0.461 nan 8.360 nan 0.000 0.458 204 Y N 0.057 120.500 120.300 0.238 0.000 2.128 204 Y HA -0.328 4.223 4.550 0.001 0.000 0.284 204 Y C 2.003 178.040 175.900 0.229 0.000 1.154 204 Y CA 2.204 60.446 58.100 0.237 0.000 1.149 204 Y CB -0.796 37.837 38.460 0.288 0.000 0.976 204 Y HN 0.231 nan 8.280 nan 0.000 0.505 205 Y N -0.301 120.087 120.300 0.146 0.000 2.145 205 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 205 Y C 2.548 178.438 175.900 -0.016 0.000 1.145 205 Y CA 1.916 59.986 58.100 -0.049 0.000 1.148 205 Y CB -0.868 37.660 38.460 0.113 0.000 0.981 205 Y HN 0.246 nan 8.280 nan 0.000 0.507 206 C N 0.275 119.736 119.300 0.268 0.000 2.425 206 C HA -0.150 4.311 4.460 0.001 0.000 0.277 206 C C 2.757 177.836 174.990 0.148 0.000 1.280 206 C CA 1.066 60.217 59.018 0.221 0.000 1.744 206 C CB -1.430 26.455 27.740 0.242 0.000 1.989 206 C HN 0.609 nan 8.230 nan 0.000 0.491 207 L N 0.144 121.424 121.223 0.095 0.000 2.046 207 L HA -0.151 4.190 4.340 0.001 0.000 0.208 207 L C 2.553 179.389 176.870 -0.056 0.000 1.077 207 L CA 1.337 56.218 54.840 0.068 0.000 0.747 207 L CB -0.542 41.576 42.059 0.097 0.000 0.896 207 L HN 0.381 nan 8.230 nan 0.000 0.432 208 L N -0.824 120.269 121.223 -0.218 0.000 2.046 208 L HA -0.235 4.106 4.340 0.001 0.000 0.208 208 L C 2.536 179.262 176.870 -0.240 0.000 1.077 208 L CA 0.781 55.447 54.840 -0.289 0.000 0.747 208 L CB -0.393 41.371 42.059 -0.492 0.000 0.896 208 L HN 0.268 nan 8.230 nan 0.000 0.432 209 L N 0.063 121.121 121.223 -0.275 0.000 2.093 209 L HA -0.107 4.234 4.340 0.001 0.000 0.208 209 L C 2.611 179.469 176.870 -0.020 0.000 1.085 209 L CA 1.904 56.653 54.840 -0.151 0.000 0.755 209 L CB -0.671 41.317 42.059 -0.119 0.000 0.904 209 L HN 0.131 nan 8.230 nan 0.000 0.435 210 A N -0.515 122.282 122.820 -0.039 0.000 1.902 210 A HA -0.271 4.049 4.320 0.001 0.000 0.217 210 A C 2.468 179.955 177.584 -0.161 0.000 1.181 210 A CA 2.020 53.862 52.037 -0.324 0.000 0.623 210 A CB -0.627 18.223 19.000 -0.251 0.000 0.818 210 A HN 0.496 nan 8.150 nan 0.000 0.443 211 K N -0.497 119.856 120.400 -0.079 0.000 2.057 211 K HA -0.220 4.101 4.320 0.001 0.000 0.207 211 K C 2.024 178.596 176.600 -0.047 0.000 1.049 211 K CA 1.744 58.004 56.287 -0.045 0.000 0.931 211 K CB -0.133 32.348 32.500 -0.032 0.000 0.714 211 K HN 0.381 nan 8.250 nan 0.000 0.440 212 E N 0.914 121.077 120.200 -0.061 0.000 2.153 212 E HA -0.138 4.213 4.350 0.001 0.000 0.194 212 E C 1.428 178.016 176.600 -0.021 0.000 0.988 212 E CA 1.190 57.562 56.400 -0.046 0.000 0.811 212 E CB -0.080 29.581 29.700 -0.065 0.000 0.746 212 E HN 0.387 nan 8.360 nan 0.000 0.466 213 L N -1.008 120.207 121.223 -0.013 0.000 2.627 213 L HA 0.278 4.619 4.340 0.001 0.000 0.232 213 L C 1.323 178.170 176.870 -0.038 0.000 1.150 213 L CA 0.318 55.164 54.840 0.010 0.000 0.917 213 L CB -0.040 42.100 42.059 0.137 0.000 1.104 213 L HN 0.401 nan 8.230 nan 0.000 0.445 214 G N 0.088 108.868 108.800 -0.033 0.000 2.159 214 G HA2 -0.272 3.689 3.960 0.001 0.000 0.256 214 G HA3 -0.272 3.689 3.960 0.001 0.000 0.256 214 G C 0.234 175.140 174.900 0.009 0.000 0.977 214 G CA -0.174 44.916 45.100 -0.016 0.000 0.652 214 G HN 0.235 nan 8.290 nan 0.000 0.531 215 L N 0.271 121.491 121.223 -0.005 0.000 2.436 215 L HA 0.277 4.618 4.340 0.001 0.000 0.265 215 L C 1.088 178.010 176.870 0.087 0.000 1.168 215 L CA -0.473 54.410 54.840 0.072 0.000 0.815 215 L CB 0.754 42.819 42.059 0.009 0.000 1.109 215 L HN 0.281 nan 8.230 nan 0.000 0.462 216 N N 1.832 120.612 118.700 0.134 0.000 2.439 216 N HA 0.363 5.104 4.740 0.001 0.000 0.243 216 N C -1.124 174.403 175.510 0.029 0.000 1.088 216 N CA -0.407 52.659 53.050 0.026 0.000 0.940 216 N CB 0.576 39.012 38.487 -0.085 0.000 1.180 216 N HN 0.389 nan 8.380 nan 0.000 0.505 217 V N 1.553 121.505 119.914 0.064 0.000 3.159 217 V HA 0.694 4.814 4.120 0.001 0.000 0.308 217 V C -2.599 173.584 176.094 0.148 0.000 1.190 217 V CA -1.899 60.474 62.300 0.123 0.000 1.037 217 V CB 1.581 33.495 31.823 0.151 0.000 1.060 217 V HN 0.420 nan 8.190 nan 0.000 0.437 218 P HA 0.353 nan 4.420 nan 0.000 0.277 218 P C -1.042 176.362 177.300 0.172 0.000 1.240 218 P CA -0.014 63.228 63.100 0.236 0.000 0.798 218 P CB 0.709 32.584 31.700 0.292 0.000 0.979 219 D N 0.052 120.545 120.400 0.155 0.000 2.341 219 D HA 0.465 5.106 4.640 0.001 0.000 0.245 219 D C 0.002 176.421 176.300 0.197 0.000 1.106 219 D CA 0.424 54.515 54.000 0.152 0.000 0.905 219 D CB 1.005 41.891 40.800 0.143 0.000 1.202 219 D HN 0.461 nan 8.370 nan 0.000 0.426 220 A N 1.540 124.499 122.820 0.231 0.000 2.556 220 A HA 0.656 4.977 4.320 0.001 0.000 0.294 220 A C -0.984 176.825 177.584 0.376 0.000 1.091 220 A CA -0.774 51.440 52.037 0.296 0.000 0.704 220 A CB 1.746 20.923 19.000 0.295 0.000 1.300 220 A HN 0.595 nan 8.150 nan 0.000 0.406 221 E N 1.153 121.541 120.200 0.313 0.000 2.356 221 E HA 0.592 4.943 4.350 0.001 0.000 0.275 221 E C -1.384 175.240 176.600 0.040 0.000 0.904 221 E CA -0.889 55.645 56.400 0.224 0.000 0.757 221 E CB 1.368 31.195 29.700 0.211 0.000 1.232 221 E HN 0.349 nan 8.360 nan 0.000 0.442 222 I N 3.610 124.064 120.570 -0.193 0.000 2.416 222 I HA 0.238 4.409 4.170 0.001 0.000 0.288 222 I C 0.512 176.587 176.117 -0.069 0.000 1.051 222 I CA -0.418 60.764 61.300 -0.197 0.000 1.375 222 I CB 0.018 37.812 38.000 -0.343 0.000 1.407 222 I HN 0.605 nan 8.210 nan 0.000 0.516 223 I N 4.359 124.898 120.570 -0.052 0.000 2.562 223 I HA 0.591 4.761 4.170 0.001 0.000 0.301 223 I C -0.571 175.525 176.117 -0.036 0.000 1.003 223 I CA -0.883 60.408 61.300 -0.016 0.000 1.127 223 I CB 1.909 39.877 38.000 -0.053 0.000 1.304 223 I HN 0.418 nan 8.210 nan 0.000 0.446 224 K N 4.215 124.615 120.400 0.002 0.000 2.324 224 K HA 0.812 5.132 4.320 0.001 0.000 0.253 224 K C -1.165 175.441 176.600 0.011 0.000 0.932 224 K CA -0.932 55.353 56.287 -0.003 0.000 0.799 224 K CB 2.395 34.899 32.500 0.006 0.000 1.154 224 K HN 0.838 nan 8.250 nan 0.000 0.425 225 A N 2.135 124.955 122.820 -0.001 0.000 2.679 225 A HA 0.642 4.963 4.320 0.001 0.000 0.288 225 A C 0.321 177.909 177.584 0.006 0.000 1.160 225 A CA 0.071 52.113 52.037 0.008 0.000 0.763 225 A CB 0.451 19.448 19.000 -0.005 0.000 1.270 225 A HN 0.883 nan 8.150 nan 0.000 0.417 226 G N 2.287 111.093 108.800 0.010 0.000 2.543 226 G HA2 -0.300 3.661 3.960 0.001 0.000 0.286 226 G HA3 -0.300 3.661 3.960 0.001 0.000 0.286 226 G C 0.429 175.331 174.900 0.004 0.000 1.153 226 G CA 0.413 45.517 45.100 0.006 0.000 0.968 226 G HN 0.869 nan 8.290 nan 0.000 0.544 227 N N 0.618 119.320 118.700 0.002 0.000 2.251 227 N HA 0.304 5.045 4.740 0.001 0.000 0.217 227 N C -0.032 175.481 175.510 0.005 0.000 1.124 227 N CA 0.690 53.741 53.050 0.003 0.000 0.843 227 N CB 1.526 40.015 38.487 0.003 0.000 1.024 227 N HN 0.490 nan 8.380 nan 0.000 0.501 228 V N 0.997 120.914 119.914 0.004 0.000 2.547 228 V HA 0.403 4.523 4.120 0.001 0.000 0.299 228 V C -0.315 175.772 176.094 -0.011 0.000 1.040 228 V CA -0.872 61.432 62.300 0.007 0.000 0.913 228 V CB 2.180 34.014 31.823 0.018 0.000 0.992 228 V HN 0.086 nan 8.190 nan 0.000 0.449 229 R N 5.418 125.907 120.500 -0.018 0.000 2.388 229 R HA 0.786 5.126 4.340 0.001 0.000 0.314 229 R C -0.802 175.472 176.300 -0.043 0.000 0.959 229 R CA -0.126 55.952 56.100 -0.037 0.000 0.851 229 R CB 1.343 31.618 30.300 -0.043 0.000 1.168 229 R HN 0.866 nan 8.270 nan 0.000 0.472 230 A N 3.869 126.652 122.820 -0.062 0.000 2.387 230 A HA 0.598 4.919 4.320 0.001 0.000 0.303 230 A C -1.656 175.888 177.584 -0.066 0.000 1.145 230 A CA -0.817 51.180 52.037 -0.067 0.000 0.801 230 A CB 1.585 20.525 19.000 -0.099 0.000 1.342 230 A HN 0.609 nan 8.150 nan 0.000 0.440 231 L N 1.190 122.391 121.223 -0.037 0.000 2.280 231 L HA 0.702 5.043 4.340 0.001 0.000 0.287 231 L C 0.175 177.048 176.870 0.005 0.000 1.023 231 L CA -0.113 54.735 54.840 0.013 0.000 0.819 231 L CB 1.011 43.120 42.059 0.082 0.000 1.212 231 L HN 0.798 nan 8.230 nan 0.000 0.420 232 A N 5.719 128.553 122.820 0.023 0.000 2.260 232 A HA 0.640 4.961 4.320 0.001 0.000 0.312 232 A C -0.738 176.997 177.584 0.251 0.000 1.321 232 A CA -0.486 51.586 52.037 0.058 0.000 0.928 232 A CB 0.294 19.279 19.000 -0.026 0.000 1.158 232 A HN 0.493 nan 8.150 nan 0.000 0.542 233 V N 3.692 123.735 119.914 0.215 0.000 2.370 233 V HA 0.164 4.285 4.120 0.001 0.000 0.279 233 V C 0.373 176.534 176.094 0.111 0.000 1.029 233 V CA -0.585 61.824 62.300 0.182 0.000 0.870 233 V CB 1.136 33.017 31.823 0.097 0.000 0.984 233 V HN 0.947 nan 8.190 nan 0.000 0.451 234 E N 4.409 124.645 120.200 0.060 0.000 2.366 234 E HA 0.142 4.493 4.350 0.001 0.000 0.266 234 E C -0.119 176.355 176.600 -0.211 0.000 1.015 234 E CA -0.124 56.134 56.400 -0.236 0.000 0.906 234 E CB 0.727 30.390 29.700 -0.061 0.000 0.979 234 E HN 0.485 nan 8.360 nan 0.000 0.443 235 R N 2.508 122.816 120.500 -0.320 0.000 2.389 235 R HA 0.071 4.412 4.340 0.001 0.000 0.295 235 R C 0.439 176.617 176.300 -0.204 0.000 1.075 235 R CA -0.161 55.728 56.100 -0.352 0.000 1.005 235 R CB 0.260 30.384 30.300 -0.294 0.000 0.987 235 R HN 0.566 nan 8.270 nan 0.000 0.452 236 F N -0.081 119.862 119.950 -0.010 0.000 2.727 236 F HA 0.187 4.715 4.527 0.001 0.000 0.302 236 F C 0.642 176.541 175.800 0.166 0.000 1.097 236 F CA -0.820 57.231 58.000 0.084 0.000 1.330 236 F CB -0.002 39.092 39.000 0.156 0.000 1.084 236 F HN 0.380 nan 8.300 nan 0.000 0.578 237 D N 0.046 120.506 120.400 0.100 0.000 2.427 237 D HA 0.126 4.767 4.640 0.001 0.000 0.224 237 D C 0.211 176.530 176.300 0.031 0.000 1.157 237 D CA 0.008 54.110 54.000 0.171 0.000 0.828 237 D CB 0.022 40.853 40.800 0.052 0.000 0.974 237 D HN 0.148 nan 8.370 nan 0.000 0.498 238 R N 0.352 120.847 120.500 -0.009 0.000 2.651 238 R HA 0.599 4.940 4.340 0.001 0.000 0.278 238 R C -0.954 175.301 176.300 -0.075 0.000 1.010 238 R CA -0.671 55.376 56.100 -0.088 0.000 0.896 238 R CB 2.519 32.722 30.300 -0.161 0.000 1.211 238 R HN 0.071 nan 8.270 nan 0.000 0.456 239 R N 1.535 121.966 120.500 -0.115 0.000 2.522 239 R HA 0.299 4.640 4.340 0.001 0.000 0.283 239 R C -1.339 174.931 176.300 -0.050 0.000 1.074 239 R CA -0.546 55.528 56.100 -0.043 0.000 0.925 239 R CB 1.275 31.566 30.300 -0.014 0.000 1.205 239 R HN 0.538 nan 8.270 nan 0.000 0.436 240 W N 3.817 125.103 121.300 -0.024 0.000 2.170 240 W HA 0.135 4.796 4.660 0.001 0.000 0.336 240 W C 0.828 177.336 176.519 -0.018 0.000 1.283 240 W CA 0.092 57.423 57.345 -0.023 0.000 1.224 240 W CB 0.466 29.908 29.460 -0.031 0.000 1.132 240 W HN 0.574 nan 8.180 nan 0.000 0.571 241 N N 1.212 120.070 118.700 0.264 0.000 2.408 241 N HA 0.270 5.011 4.740 0.001 0.000 0.260 241 N C 0.772 176.367 175.510 0.141 0.000 1.242 241 N CA 0.141 53.280 53.050 0.147 0.000 0.959 241 N CB 0.060 38.608 38.487 0.102 0.000 1.201 241 N HN 0.487 nan 8.380 nan 0.000 0.511 242 A N 0.240 123.106 122.820 0.077 0.000 1.917 242 A HA -0.207 4.114 4.320 0.001 0.000 0.219 242 A C 1.648 179.252 177.584 0.033 0.000 1.182 242 A CA 1.529 53.593 52.037 0.045 0.000 0.633 242 A CB -0.795 18.221 19.000 0.026 0.000 0.819 242 A HN 0.834 nan 8.150 nan 0.000 0.448 243 E N -1.155 119.073 120.200 0.048 0.000 2.502 243 E HA -0.025 4.326 4.350 0.001 0.000 0.194 243 E C -0.220 176.406 176.600 0.043 0.000 1.062 243 E CA -0.099 56.322 56.400 0.035 0.000 0.867 243 E CB 0.091 29.816 29.700 0.043 0.000 0.888 243 E HN 0.323 nan 8.360 nan 0.000 0.510 244 R N -0.114 120.442 120.500 0.093 0.000 3.651 244 R HA -0.145 4.195 4.340 0.001 0.000 0.292 244 R C 0.971 177.424 176.300 0.256 0.000 1.161 244 R CA 1.373 57.551 56.100 0.131 0.000 0.787 244 R CB -3.334 26.835 30.300 -0.218 0.000 1.249 244 R HN 0.432 nan 8.270 nan 0.000 0.476 245 T N -4.732 109.968 114.554 0.243 0.000 3.014 245 T HA 0.379 4.729 4.350 0.001 0.000 0.250 245 T C 0.784 175.616 174.700 0.220 0.000 1.060 245 T CA 0.210 62.438 62.100 0.215 0.000 1.040 245 T CB 0.780 69.725 68.868 0.127 0.000 0.971 245 T HN 0.003 nan 8.240 nan 0.000 0.497 246 V N 1.885 121.930 119.914 0.219 0.000 2.733 246 V HA 0.562 4.683 4.120 0.001 0.000 0.306 246 V C -1.424 174.655 176.094 -0.025 0.000 1.084 246 V CA -1.150 61.202 62.300 0.088 0.000 0.905 246 V CB 2.202 34.056 31.823 0.053 0.000 1.010 246 V HN 0.331 nan 8.190 nan 0.000 0.424 247 L N 6.317 127.378 121.223 -0.270 0.000 2.272 247 L HA 0.591 4.931 4.340 0.001 0.000 0.284 247 L C -0.485 176.209 176.870 -0.294 0.000 1.045 247 L CA 0.236 54.727 54.840 -0.582 0.000 0.842 247 L CB 0.606 42.082 42.059 -0.971 0.000 1.224 247 L HN 0.542 nan 8.230 nan 0.000 0.430 248 L N 4.866 125.974 121.223 -0.192 0.000 2.395 248 L HA 0.462 4.803 4.340 0.001 0.000 0.269 248 L C 0.545 177.356 176.870 -0.098 0.000 1.133 248 L CA -0.401 54.378 54.840 -0.103 0.000 0.812 248 L CB 0.483 42.510 42.059 -0.054 0.000 1.125 248 L HN 0.525 nan 8.230 nan 0.000 0.452 249 R N 2.873 123.345 120.500 -0.047 0.000 2.407 249 R HA 0.619 4.960 4.340 0.001 0.000 0.303 249 R C -1.143 175.170 176.300 0.022 0.000 0.981 249 R CA -0.717 55.371 56.100 -0.019 0.000 0.905 249 R CB 1.284 31.584 30.300 0.001 0.000 1.099 249 R HN 0.474 nan 8.270 nan 0.000 0.459 250 L N 4.199 125.452 121.223 0.049 0.000 2.305 250 L HA 0.420 4.760 4.340 0.001 0.000 0.284 250 L C -2.247 174.728 176.870 0.174 0.000 1.013 250 L CA -2.581 52.312 54.840 0.087 0.000 0.819 250 L CB 1.781 43.871 42.059 0.053 0.000 1.227 250 L HN 0.261 nan 8.230 nan 0.000 0.417 251 P HA 0.010 nan 4.420 nan 0.000 0.262 251 P C -1.038 176.428 177.300 0.276 0.000 1.182 251 P CA 0.297 63.517 63.100 0.201 0.000 0.761 251 P CB 0.501 32.319 31.700 0.195 0.000 0.795 252 Q N 2.022 121.946 119.800 0.206 0.000 2.426 252 Q HA 0.395 4.735 4.340 0.001 0.000 0.278 252 Q C -1.707 174.350 176.000 0.094 0.000 1.007 252 Q CA -0.712 55.189 55.803 0.164 0.000 0.850 252 Q CB 2.002 30.831 28.738 0.152 0.000 1.427 252 Q HN 0.545 nan 8.270 nan 0.000 0.391 253 E N 1.159 121.389 120.200 0.050 0.000 2.390 253 E HA 0.445 4.795 4.350 0.001 0.000 0.277 253 E C -1.429 175.156 176.600 -0.026 0.000 0.939 253 E CA -0.859 55.557 56.400 0.027 0.000 0.769 253 E CB 1.622 31.386 29.700 0.106 0.000 1.251 253 E HN 0.623 nan 8.360 nan 0.000 0.450 257 Q N 0.554 120.296 119.800 -0.097 0.000 2.050 257 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 257 Q C 1.973 177.927 176.000 -0.076 0.000 0.980 257 Q CA 2.147 57.935 55.803 -0.025 0.000 0.840 257 Q CB -0.267 28.473 28.738 0.004 0.000 0.898 257 Q HN 0.676 nan 8.270 nan 0.000 0.424 258 T N -0.191 114.184 114.554 -0.298 0.000 2.881 258 T HA -0.086 4.264 4.350 0.001 0.000 0.270 258 T C 0.905 175.371 174.700 -0.389 0.000 1.068 258 T CA 0.975 62.800 62.100 -0.459 0.000 1.131 258 T CB -0.118 68.258 68.868 -0.820 0.000 0.871 258 T HN 0.250 nan 8.240 nan 0.000 0.479 259 F N 0.001 119.823 119.950 -0.212 0.000 2.727 259 F HA 0.320 4.850 4.527 0.004 0.000 0.302 259 F C 1.783 177.539 175.800 -0.074 0.000 1.097 259 F CA -0.260 57.639 58.000 -0.169 0.000 1.330 259 F CB 0.279 39.172 39.000 -0.179 0.000 1.084 259 F HN 0.256 nan 8.300 nan 0.000 0.578 260 G N 1.839 110.696 108.800 0.095 0.000 2.198 260 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 260 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 260 G C -0.088 174.870 174.900 0.097 0.000 1.025 260 G CA -0.072 45.083 45.100 0.092 0.000 0.769 260 G HN 0.306 nan 8.290 nan 0.000 0.507 261 L N 0.777 122.059 121.223 0.097 0.000 2.352 261 L HA 0.601 4.942 4.340 0.001 0.000 0.269 261 L C -1.531 175.380 176.870 0.069 0.000 1.034 261 L CA -2.553 52.338 54.840 0.085 0.000 0.806 261 L CB 1.583 43.701 42.059 0.099 0.000 1.244 261 L HN -0.060 nan 8.230 nan 0.000 0.447 262 P HA 0.081 nan 4.420 nan 0.000 0.277 262 P C 0.268 177.591 177.300 0.037 0.000 1.240 262 P CA -0.504 62.636 63.100 0.067 0.000 0.798 262 P CB 1.338 33.083 31.700 0.074 0.000 0.979 263 S N 0.562 116.273 115.700 0.018 0.000 2.442 263 S HA -0.158 4.313 4.470 0.001 0.000 0.236 263 S C 1.809 176.406 174.600 -0.005 0.000 1.007 263 S CA 1.470 59.662 58.200 -0.012 0.000 0.965 263 S CB -1.562 61.620 63.200 -0.031 0.000 0.773 263 S HN 0.598 nan 8.310 nan 0.000 0.504 264 S N 1.685 117.397 115.700 0.021 0.000 2.469 264 S HA -0.048 4.422 4.470 0.001 0.000 0.238 264 S C 1.387 176.013 174.600 0.044 0.000 0.998 264 S CA 0.741 58.959 58.200 0.029 0.000 0.957 264 S CB -0.907 62.311 63.200 0.030 0.000 0.764 264 S HN 1.091 nan 8.310 nan 0.000 0.514 265 V N -0.427 119.514 119.914 0.044 0.000 3.043 265 V HA 0.411 4.531 4.120 0.001 0.000 0.357 265 V C 1.491 177.625 176.094 0.066 0.000 1.372 265 V CA -0.254 62.083 62.300 0.062 0.000 1.214 265 V CB -0.579 31.276 31.823 0.053 0.000 1.224 265 V HN 0.543 nan 8.190 nan 0.000 0.507 266 K N -0.296 120.120 120.400 0.026 0.000 2.211 266 K HA -0.063 4.258 4.320 0.001 0.000 0.203 266 K C 0.162 176.748 176.600 -0.023 0.000 1.050 266 K CA 0.724 56.991 56.287 -0.033 0.000 0.945 266 K CB -0.300 32.059 32.500 -0.236 0.000 0.732 266 K HN 0.533 nan 8.250 nan 0.000 0.451 267 Y N 2.054 122.386 120.300 0.052 0.000 2.304 267 Y HA 0.047 4.597 4.550 -0.000 0.000 0.328 267 Y C 1.592 177.539 175.900 0.078 0.000 1.123 267 Y CA -0.449 57.709 58.100 0.096 0.000 1.218 267 Y CB 1.639 40.136 38.460 0.061 0.000 1.207 267 Y HN 0.101 nan 8.280 nan 0.000 0.495 268 E N 0.963 121.313 120.200 0.251 0.000 2.085 268 E HA -0.231 4.120 4.350 0.001 0.000 0.194 268 E C 1.864 178.544 176.600 0.132 0.000 0.994 268 E CA 1.708 58.202 56.400 0.157 0.000 0.801 268 E CB 0.106 29.888 29.700 0.136 0.000 0.743 268 E HN 0.780 nan 8.360 nan 0.000 0.453 269 S N -0.040 115.753 115.700 0.155 0.000 2.500 269 S HA -0.113 4.358 4.470 0.001 0.000 0.239 269 S C 0.918 175.555 174.600 0.062 0.000 0.989 269 S CA 1.085 59.333 58.200 0.080 0.000 0.951 269 S CB 0.100 63.324 63.200 0.040 0.000 0.759 269 S HN 0.211 nan 8.310 nan 0.000 0.523 270 D N 0.772 121.231 120.400 0.098 0.000 2.424 270 D HA 0.324 4.964 4.640 0.001 0.000 0.220 270 D C 1.207 177.544 176.300 0.062 0.000 1.150 270 D CA 0.531 54.573 54.000 0.071 0.000 0.831 270 D CB 0.366 41.220 40.800 0.089 0.000 0.981 270 D HN 0.559 nan 8.370 nan 0.000 0.500 271 G N 0.541 109.376 108.800 0.059 0.000 2.141 271 G HA2 -0.181 3.780 3.960 0.001 0.000 0.231 271 G HA3 -0.181 3.780 3.960 0.001 0.000 0.231 271 G C 0.745 175.671 174.900 0.043 0.000 0.984 271 G CA -0.132 44.992 45.100 0.040 0.000 0.660 271 G HN 0.555 nan 8.290 nan 0.000 0.525 272 G N -0.029 108.814 108.800 0.071 0.000 2.543 272 G HA2 0.720 4.681 3.960 0.001 0.000 0.290 272 G HA3 0.720 4.681 3.960 0.001 0.000 0.290 272 G C -1.714 173.221 174.900 0.059 0.000 1.310 272 G CA -0.565 44.579 45.100 0.073 0.000 1.025 272 G HN 0.260 nan 8.290 nan 0.000 0.502 273 P HA 0.299 nan 4.420 nan 0.000 0.271 273 P C 0.160 177.513 177.300 0.088 0.000 1.218 273 P CA 0.033 63.157 63.100 0.040 0.000 0.780 273 P CB 1.519 33.264 31.700 0.074 0.000 0.901 274 G N 0.574 109.409 108.800 0.060 0.000 3.175 274 G HA2 0.406 4.367 3.960 0.001 0.000 0.255 274 G HA3 0.406 4.367 3.960 0.001 0.000 0.255 274 G C 0.926 175.892 174.900 0.111 0.000 1.352 274 G CA -0.869 44.286 45.100 0.092 0.000 1.037 274 G HN 0.343 nan 8.290 nan 0.000 0.556 275 I N 0.739 121.393 120.570 0.139 0.000 2.208 275 I HA -0.200 3.970 4.170 0.001 0.000 0.245 275 I C 3.140 179.326 176.117 0.115 0.000 1.097 275 I CA 1.584 63.013 61.300 0.215 0.000 1.363 275 I CB -0.157 37.955 38.000 0.188 0.000 1.051 275 I HN 0.478 nan 8.210 nan 0.000 0.413 276 A N 0.879 123.737 122.820 0.063 0.000 1.865 276 A HA -0.278 4.043 4.320 0.001 0.000 0.217 276 A C 2.355 179.946 177.584 0.012 0.000 1.191 276 A CA 2.155 54.214 52.037 0.036 0.000 0.623 276 A CB -0.608 18.403 19.000 0.019 0.000 0.826 276 A HN 0.321 nan 8.150 nan 0.000 0.444 277 R N -0.073 120.414 120.500 -0.022 0.000 2.073 277 R HA 0.010 4.350 4.340 0.001 0.000 0.234 277 R C 0.852 177.156 176.300 0.006 0.000 1.134 277 R CA 1.068 57.115 56.100 -0.088 0.000 0.952 277 R CB -0.705 29.458 30.300 -0.229 0.000 0.850 277 R HN 0.542 nan 8.270 nan 0.000 0.433 281 F N 2.150 122.146 119.950 0.076 0.000 2.134 281 F HA 0.253 4.779 4.527 -0.000 0.000 0.299 281 F C 0.792 176.712 175.800 0.199 0.000 1.097 281 F CA 1.237 59.337 58.000 0.167 0.000 1.264 281 F CB -0.190 38.974 39.000 0.273 0.000 1.001 281 F HN 0.200 nan 8.300 nan 0.000 0.479 285 S N 0.771 116.123 115.700 -0.579 0.000 2.585 285 S HA 0.409 4.879 4.470 0.001 0.000 0.273 285 S C 2.047 176.369 174.600 -0.463 0.000 1.339 285 S CA 0.876 58.632 58.200 -0.741 0.000 1.028 285 S CB 1.209 64.215 63.200 -0.324 0.000 0.906 285 S HN 0.936 nan 8.310 nan 0.000 0.528 286 S N 1.902 117.356 115.700 -0.410 0.000 2.515 286 S HA 0.098 4.569 4.470 0.001 0.000 0.231 286 S C 0.342 174.861 174.600 -0.137 0.000 0.987 286 S CA 0.434 58.499 58.200 -0.225 0.000 0.936 286 S CB -0.174 62.928 63.200 -0.164 0.000 0.766 286 S HN 0.733 nan 8.310 nan 0.000 0.528 287 E N 0.612 120.738 120.200 -0.124 0.000 3.846 287 E HA 0.518 4.868 4.350 0.001 0.000 0.216 287 E C 0.942 177.514 176.600 -0.046 0.000 1.092 287 E CA 0.134 56.497 56.400 -0.061 0.000 1.370 287 E CB 0.645 30.326 29.700 -0.030 0.000 1.227 287 E HN 0.411 nan 8.360 nan 0.000 0.442 288 A N 0.840 123.620 122.820 -0.067 0.000 1.873 288 A HA -0.199 4.121 4.320 0.001 0.000 0.218 288 A C 2.066 179.678 177.584 0.047 0.000 1.193 288 A CA 1.298 53.315 52.037 -0.034 0.000 0.629 288 A CB -0.453 18.521 19.000 -0.044 0.000 0.826 288 A HN 0.400 nan 8.150 nan 0.000 0.447 289 L N -1.015 120.241 121.223 0.056 0.000 2.046 289 L HA -0.164 4.177 4.340 0.001 0.000 0.208 289 L C 2.711 179.681 176.870 0.167 0.000 1.077 289 L CA 1.660 56.571 54.840 0.118 0.000 0.747 289 L CB -0.505 41.596 42.059 0.070 0.000 0.896 289 L HN 0.359 nan 8.230 nan 0.000 0.432 290 K N 0.228 120.689 120.400 0.100 0.000 2.103 290 K HA -0.153 4.168 4.320 0.001 0.000 0.204 290 K C 1.564 178.281 176.600 0.194 0.000 1.052 290 K CA 1.375 57.732 56.287 0.117 0.000 0.945 290 K CB -0.054 32.470 32.500 0.041 0.000 0.722 290 K HN 0.216 nan 8.250 nan 0.000 0.443 291 D N 0.517 120.998 120.400 0.135 0.000 2.117 291 D HA -0.107 4.534 4.640 0.001 0.000 0.197 291 D C 2.114 178.543 176.300 0.214 0.000 0.987 291 D CA 1.022 55.109 54.000 0.144 0.000 0.829 291 D CB -0.005 40.830 40.800 0.057 0.000 0.961 291 D HN 0.178 nan 8.370 nan 0.000 0.460 292 R N -0.738 119.881 120.500 0.198 0.000 2.075 292 R HA -0.127 4.214 4.340 0.001 0.000 0.232 292 R C 2.272 178.674 176.300 0.170 0.000 1.126 292 R CA 0.832 57.040 56.100 0.179 0.000 0.963 292 R CB -0.398 30.031 30.300 0.215 0.000 0.858 292 R HN 0.290 nan 8.270 nan 0.000 0.435 293 Y N 1.869 122.320 120.300 0.250 0.000 2.145 293 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 293 Y C 1.660 177.677 175.900 0.195 0.000 1.145 293 Y CA 1.731 60.024 58.100 0.323 0.000 1.148 293 Y CB -0.015 38.660 38.460 0.357 0.000 0.981 293 Y HN 0.009 nan 8.280 nan 0.000 0.507 294 D N 0.066 120.754 120.400 0.480 0.000 2.144 294 D HA -0.159 4.482 4.640 0.001 0.000 0.199 294 D C 0.731 177.297 176.300 0.444 0.000 0.984 294 D CA 0.858 55.133 54.000 0.459 0.000 0.834 294 D CB -0.653 40.423 40.800 0.461 0.000 0.955 294 D HN 0.230 nan 8.370 nan 0.000 0.465 298 F N 3.297 123.114 119.950 -0.221 0.000 2.234 298 F HA -0.071 4.456 4.527 0.000 0.000 0.299 298 F C 2.112 177.776 175.800 -0.226 0.000 1.087 298 F CA 1.561 59.352 58.000 -0.349 0.000 1.340 298 F CB 0.287 38.676 39.000 -1.018 0.000 1.031 298 F HN 0.110 nan 8.300 nan 0.000 0.500 299 Q N -0.057 119.588 119.800 -0.259 0.000 2.079 299 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 299 Q C 2.594 178.538 176.000 -0.094 0.000 0.974 299 Q CA 1.610 57.307 55.803 -0.175 0.000 0.840 299 Q CB -1.189 27.520 28.738 -0.048 0.000 0.898 299 Q HN 0.359 nan 8.270 nan 0.000 0.430 300 V N 0.980 120.715 119.914 -0.299 0.000 2.343 300 V HA -0.222 3.899 4.120 0.001 0.000 0.247 300 V C 2.064 177.965 176.094 -0.321 0.000 1.051 300 V CA 1.714 63.711 62.300 -0.505 0.000 1.036 300 V CB -0.770 30.715 31.823 -0.564 0.000 0.654 300 V HN 0.191 nan 8.190 nan 0.000 0.451 301 F N 1.139 120.771 119.950 -0.530 0.000 2.095 301 F HA -0.230 4.297 4.527 0.001 0.000 0.298 301 F C 2.513 178.015 175.800 -0.498 0.000 1.104 301 F CA 2.006 59.651 58.000 -0.591 0.000 1.232 301 F CB -0.423 38.349 39.000 -0.380 0.000 0.987 301 F HN 0.156 nan 8.300 nan 0.000 0.475 302 Q N -1.125 118.298 119.800 -0.628 0.000 2.084 302 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 302 Q C 2.062 177.830 176.000 -0.388 0.000 0.978 302 Q CA 1.982 57.406 55.803 -0.632 0.000 0.844 302 Q CB -0.788 27.663 28.738 -0.478 0.000 0.898 302 Q HN 0.701 nan 8.270 nan 0.000 0.426 303 W N 1.447 122.545 121.300 -0.337 0.000 2.354 303 W HA -0.192 4.472 4.660 0.007 0.000 0.315 303 W C 1.529 177.917 176.519 -0.218 0.000 1.206 303 W CA 1.313 58.552 57.345 -0.177 0.000 1.290 303 W CB -0.502 29.000 29.460 0.070 0.000 1.152 303 W HN 0.018 nan 8.180 nan 0.000 0.489 304 L N 0.941 121.835 121.223 -0.549 0.000 2.042 304 L HA -0.197 4.144 4.340 0.001 0.000 0.210 304 L C 2.405 179.007 176.870 -0.447 0.000 1.076 304 L CA 1.941 56.351 54.840 -0.717 0.000 0.749 304 L CB -0.933 40.763 42.059 -0.605 0.000 0.893 304 L HN 0.236 nan 8.230 nan 0.000 0.432 305 I N -3.217 116.992 120.570 -0.601 0.000 3.875 305 I HA 0.366 4.537 4.170 0.001 0.000 0.329 305 I C 1.153 176.700 176.117 -0.949 0.000 1.295 305 I CA 0.307 61.290 61.300 -0.528 0.000 1.129 305 I CB -0.302 37.282 38.000 -0.693 0.000 1.008 305 I HN 0.171 nan 8.210 nan 0.000 0.413 306 G N 1.855 110.042 108.800 -1.021 0.000 2.273 306 G HA2 -0.235 3.726 3.960 0.001 0.000 0.280 306 G HA3 -0.235 3.726 3.960 0.001 0.000 0.280 306 G C 0.332 174.781 174.900 -0.751 0.000 1.047 306 G CA 0.113 44.458 45.100 -1.260 0.000 0.869 306 G HN 0.985 nan 8.290 nan 0.000 0.502 307 A N 0.534 123.032 122.820 -0.536 0.000 2.415 307 A HA 0.686 5.007 4.320 0.001 0.000 0.309 307 A C 1.450 178.905 177.584 -0.214 0.000 1.356 307 A CA 0.929 52.756 52.037 -0.350 0.000 0.998 307 A CB 0.110 18.890 19.000 -0.366 0.000 1.145 307 A HN 1.396 nan 8.150 nan 0.000 0.545 308 T N -0.447 114.021 114.554 -0.143 0.000 3.107 308 T HA 0.091 4.442 4.350 0.001 0.000 0.249 308 T C 0.637 175.392 174.700 0.091 0.000 1.096 308 T CA 0.562 62.642 62.100 -0.033 0.000 1.012 308 T CB -0.161 68.684 68.868 -0.037 0.000 0.977 308 T HN 0.641 nan 8.240 nan 0.000 0.527 309 Q N 0.856 120.690 119.800 0.057 0.000 2.211 309 Q HA 0.344 4.685 4.340 0.001 0.000 0.301 309 Q C 0.821 176.744 176.000 -0.129 0.000 0.884 309 Q CA -0.597 55.284 55.803 0.130 0.000 1.115 309 Q CB 0.751 29.575 28.738 0.144 0.000 1.217 309 Q HN 0.534 nan 8.270 nan 0.000 0.451 310 G N 1.262 110.021 108.800 -0.067 0.000 3.401 310 G HA2 0.067 4.028 3.960 0.001 0.000 0.251 310 G HA3 0.067 4.028 3.960 0.001 0.000 0.251 310 G C 0.040 174.932 174.900 -0.014 0.000 0.960 310 G CA -0.246 44.807 45.100 -0.078 0.000 1.900 310 G HN 0.386 nan 8.290 nan 0.000 0.645 311 H N -1.610 117.373 119.070 -0.145 0.000 2.509 311 H HA 0.631 5.187 4.556 0.000 0.000 0.360 311 H C 1.639 176.989 175.328 0.036 0.000 1.398 311 H CA -0.328 55.563 56.048 -0.262 0.000 1.429 311 H CB 0.623 29.827 29.762 -0.931 0.000 1.611 311 H HN 0.002 nan 8.280 nan 0.000 0.606 312 A N 0.210 123.213 122.820 0.304 0.000 1.978 312 A HA -0.177 4.144 4.320 0.001 0.000 0.220 312 A C 1.915 179.682 177.584 0.305 0.000 1.170 312 A CA 1.676 53.909 52.037 0.327 0.000 0.636 312 A CB -0.788 18.343 19.000 0.219 0.000 0.810 312 A HN 0.736 nan 8.150 nan 0.000 0.448 313 K N -0.317 120.318 120.400 0.392 0.000 2.486 313 K HA 0.013 4.334 4.320 0.001 0.000 0.194 313 K C 0.433 177.158 176.600 0.208 0.000 1.033 313 K CA 0.409 56.854 56.287 0.262 0.000 1.004 313 K CB -0.004 32.624 32.500 0.213 0.000 0.798 313 K HN 0.295 nan 8.250 nan 0.000 0.495 314 N N 0.145 118.780 118.700 -0.109 0.000 2.370 314 N HA 0.074 4.814 4.740 0.001 0.000 0.198 314 N C -0.958 173.874 175.510 -1.130 0.000 1.156 314 N CA 0.445 53.101 53.050 -0.656 0.000 0.839 314 N CB 0.265 38.180 38.487 -0.954 0.000 0.989 314 N HN -0.015 nan 8.380 nan 0.000 0.468 315 F N -0.762 119.142 119.950 -0.078 0.000 2.556 315 F HA 0.468 4.997 4.527 0.003 0.000 0.314 315 F C 0.340 176.207 175.800 0.111 0.000 1.106 315 F CA -0.703 57.306 58.000 0.014 0.000 0.911 315 F CB 1.874 40.952 39.000 0.130 0.000 1.190 315 F HN -0.354 nan 8.300 nan 0.000 0.448 316 S N 0.898 116.766 115.700 0.280 0.000 2.661 316 S HA 0.854 5.324 4.470 0.001 0.000 0.285 316 S C -1.152 173.428 174.600 -0.034 0.000 1.138 316 S CA -0.868 57.398 58.200 0.110 0.000 0.855 316 S CB 2.419 65.682 63.200 0.105 0.000 1.136 316 S HN 0.543 nan 8.310 nan 0.000 0.484 317 V N -0.800 119.075 119.914 -0.066 0.000 2.876 317 V HA 0.733 4.854 4.120 0.001 0.000 0.312 317 V C -1.270 174.781 176.094 -0.070 0.000 1.085 317 V CA -0.998 61.271 62.300 -0.052 0.000 0.945 317 V CB 1.085 32.998 31.823 0.150 0.000 1.017 317 V HN 0.770 nan 8.190 nan 0.000 0.428 318 F N 2.337 122.351 119.950 0.107 0.000 2.384 318 F HA 0.610 5.138 4.527 0.002 0.000 0.338 318 F C 0.470 176.350 175.800 0.133 0.000 1.103 318 F CA -0.478 57.583 58.000 0.101 0.000 1.157 318 F CB 1.357 40.395 39.000 0.065 0.000 1.167 318 F HN 0.356 nan 8.300 nan 0.000 0.529 319 I N 3.458 124.226 120.570 0.329 0.000 2.321 319 I HA 0.217 4.388 4.170 0.001 0.000 0.291 319 I C -0.256 175.988 176.117 0.210 0.000 0.998 319 I CA -0.435 61.014 61.300 0.248 0.000 1.227 319 I CB 1.078 39.194 38.000 0.192 0.000 1.368 319 I HN 0.623 nan 8.210 nan 0.000 0.466 320 Q N 3.877 123.782 119.800 0.175 0.000 2.194 320 Q HA 0.675 5.015 4.340 0.001 0.000 0.245 320 Q C 0.006 176.062 176.000 0.093 0.000 0.993 320 Q CA -1.052 54.818 55.803 0.112 0.000 0.930 320 Q CB 1.284 30.068 28.738 0.075 0.000 1.238 320 Q HN 0.756 nan 8.270 nan 0.000 0.486 321 A N 0.100 122.960 122.820 0.066 0.000 2.565 321 A HA 0.342 4.663 4.320 0.001 0.000 0.237 321 A C 1.153 178.758 177.584 0.035 0.000 1.053 321 A CA 0.963 53.035 52.037 0.058 0.000 0.755 321 A CB -0.999 18.035 19.000 0.057 0.000 0.980 321 A HN 0.995 nan 8.150 nan 0.000 0.506 322 G N 0.779 109.588 108.800 0.014 0.000 2.205 322 G HA2 0.119 4.079 3.960 0.001 0.000 0.261 322 G HA3 0.119 4.079 3.960 0.001 0.000 0.261 322 G C 1.686 176.600 174.900 0.024 0.000 0.980 322 G CA 1.086 46.184 45.100 -0.003 0.000 0.632 322 G HN 2.886 nan 8.290 nan 0.000 0.533 323 G N -1.381 107.457 108.800 0.063 0.000 2.159 323 G HA2 0.131 4.091 3.960 0.001 0.000 0.227 323 G HA3 0.131 4.091 3.960 0.001 0.000 0.227 323 G C 0.778 175.768 174.900 0.150 0.000 0.986 323 G CA 1.333 46.494 45.100 0.102 0.000 0.651 323 G HN 2.389 nan 8.290 nan 0.000 0.523 324 S N -0.165 115.595 115.700 0.099 0.000 2.608 324 S HA 0.785 5.255 4.470 0.001 0.000 0.261 324 S C -0.065 174.630 174.600 0.158 0.000 1.314 324 S CA 0.389 58.621 58.200 0.052 0.000 0.992 324 S CB 1.226 64.398 63.200 -0.046 0.000 0.935 324 S HN 1.737 nan 8.310 nan 0.000 0.564 325 Y N -1.913 118.392 120.300 0.008 0.000 2.625 325 Y HA 0.832 5.382 4.550 0.000 0.000 0.338 325 Y C -0.584 175.315 175.900 -0.002 0.000 1.123 325 Y CA -1.404 56.715 58.100 0.032 0.000 1.046 325 Y CB 1.279 39.763 38.460 0.039 0.000 1.299 325 Y HN 0.990 nan 8.280 nan 0.000 0.464 326 R N 1.642 122.284 120.500 0.236 0.000 2.680 326 R HA 0.554 4.895 4.340 0.001 0.000 0.269 326 R C -2.104 174.277 176.300 0.135 0.000 1.026 326 R CA -1.006 55.169 56.100 0.124 0.000 0.889 326 R CB 2.040 32.407 30.300 0.111 0.000 1.241 326 R HN 0.876 nan 8.270 nan 0.000 0.463 327 L N 2.589 123.839 121.223 0.044 0.000 2.456 327 L HA 0.207 4.548 4.340 0.001 0.000 0.272 327 L C 0.298 177.022 176.870 -0.244 0.000 1.189 327 L CA 0.848 55.647 54.840 -0.068 0.000 0.846 327 L CB 1.164 43.184 42.059 -0.064 0.000 1.111 327 L HN 0.849 nan 8.230 nan 0.000 0.475 328 T N 2.471 116.711 114.554 -0.524 0.000 2.810 328 T HA 0.591 4.941 4.350 0.001 0.000 0.277 328 T C -2.368 171.833 174.700 -0.832 0.000 0.973 328 T CA -1.682 59.847 62.100 -0.953 0.000 0.949 328 T CB 0.881 68.973 68.868 -1.292 0.000 1.075 328 T HN 0.434 nan 8.240 nan 0.000 0.537 329 P HA 0.278 nan 4.420 nan 0.000 0.271 329 P C -0.597 176.321 177.300 -0.637 0.000 1.244 329 P CA -0.397 62.222 63.100 -0.802 0.000 0.793 329 P CB 0.157 31.495 31.700 -0.604 0.000 0.984 330 F N 0.457 120.265 119.950 -0.236 0.000 2.380 330 F HA 0.440 4.968 4.527 0.001 0.000 0.325 330 F C 0.680 176.443 175.800 -0.062 0.000 1.136 330 F CA 0.580 58.329 58.000 -0.418 0.000 1.171 330 F CB 0.069 38.514 39.000 -0.926 0.000 1.230 330 F HN 0.352 nan 8.300 nan 0.000 0.554 331 Y N -2.321 118.004 120.300 0.042 0.000 2.750 331 Y HA 0.445 4.996 4.550 0.002 0.000 0.335 331 Y C -0.806 175.119 175.900 0.041 0.000 1.252 331 Y CA -2.414 55.749 58.100 0.105 0.000 1.064 331 Y CB 0.345 38.905 38.460 0.166 0.000 1.321 331 Y HN 0.467 nan 8.280 nan 0.000 0.451 332 D N 0.793 121.332 120.400 0.233 0.000 2.956 332 D HA -0.168 4.473 4.640 0.001 0.000 0.240 332 D C -1.380 174.953 176.300 0.056 0.000 1.141 332 D CA 1.000 55.075 54.000 0.125 0.000 0.820 332 D CB -0.681 40.178 40.800 0.097 0.000 0.988 332 D HN 0.681 nan 8.370 nan 0.000 0.417 333 I N 3.155 123.802 120.570 0.129 0.000 2.359 333 I HA 0.397 4.568 4.170 0.001 0.000 0.284 333 I C 0.506 176.682 176.117 0.099 0.000 1.018 333 I CA -0.705 60.679 61.300 0.139 0.000 1.173 333 I CB 1.020 39.185 38.000 0.274 0.000 1.326 333 I HN 0.076 nan 8.210 nan 0.000 0.462 334 I N 4.328 124.914 120.570 0.028 0.000 2.498 334 I HA 0.265 4.436 4.170 0.001 0.000 0.290 334 I C 0.090 176.156 176.117 -0.084 0.000 1.032 334 I CA -0.502 60.803 61.300 0.008 0.000 1.073 334 I CB 2.344 40.353 38.000 0.016 0.000 1.251 334 I HN 0.453 nan 8.210 nan 0.000 0.426 335 S N 3.571 119.208 115.700 -0.105 0.000 2.562 335 S HA 0.513 4.983 4.470 0.001 0.000 0.275 335 S C 0.835 175.296 174.600 -0.232 0.000 1.281 335 S CA -0.184 57.856 58.200 -0.267 0.000 1.045 335 S CB 1.560 64.612 63.200 -0.246 0.000 0.962 335 S HN 0.728 nan 8.310 nan 0.000 0.503 336 A N 4.473 127.082 122.820 -0.351 0.000 2.218 336 A HA 0.273 4.594 4.320 0.001 0.000 0.209 336 A C 1.384 178.923 177.584 -0.075 0.000 1.168 336 A CA 0.067 51.991 52.037 -0.189 0.000 0.804 336 A CB -0.605 18.293 19.000 -0.170 0.000 0.834 336 A HN 0.903 nan 8.150 nan 0.000 0.482 337 F N 0.639 120.528 119.950 -0.103 0.000 2.126 337 F HA -0.115 4.412 4.527 0.000 0.000 0.299 337 F C -0.364 175.378 175.800 -0.096 0.000 1.096 337 F CA 0.943 58.874 58.000 -0.116 0.000 1.255 337 F CB -1.127 37.788 39.000 -0.142 0.000 0.997 337 F HN 0.207 nan 8.300 nan 0.000 0.479 338 P HA -0.091 nan 4.420 nan 0.000 0.226 338 P C 1.296 178.601 177.300 0.010 0.000 1.153 338 P CA 0.950 64.065 63.100 0.025 0.000 0.777 338 P CB 0.068 31.766 31.700 -0.002 0.000 0.794 339 V N -1.286 118.636 119.914 0.013 0.000 3.506 339 V HA 0.004 4.125 4.120 0.001 0.000 0.263 339 V C 1.222 177.323 176.094 0.011 0.000 1.203 339 V CA 0.242 62.543 62.300 0.003 0.000 1.133 339 V CB -0.747 31.072 31.823 -0.007 0.000 0.802 339 V HN 0.052 nan 8.190 nan 0.000 0.459 340 L N 0.756 121.994 121.223 0.025 0.000 2.514 340 L HA 0.341 4.681 4.340 0.001 0.000 0.280 340 L C 1.687 178.566 176.870 0.015 0.000 1.223 340 L CA 1.263 56.115 54.840 0.020 0.000 0.864 340 L CB -0.196 41.866 42.059 0.006 0.000 1.118 340 L HN 0.407 nan 8.230 nan 0.000 0.494 341 G N 1.999 110.816 108.800 0.030 0.000 2.550 341 G HA2 -0.345 3.615 3.960 0.001 0.000 0.233 341 G HA3 -0.345 3.615 3.960 0.001 0.000 0.233 341 G C 1.062 175.972 174.900 0.017 0.000 1.170 341 G CA 0.588 45.706 45.100 0.030 0.000 0.693 341 G HN 0.955 nan 8.290 nan 0.000 0.512 342 G N 0.166 108.971 108.800 0.008 0.000 2.507 342 G HA2 0.087 4.048 3.960 0.001 0.000 0.221 342 G HA3 0.087 4.048 3.960 0.001 0.000 0.221 342 G C 1.508 176.409 174.900 0.003 0.000 1.119 342 G CA 2.540 47.641 45.100 0.002 0.000 0.751 342 G HN 1.862 nan 8.290 nan 0.000 0.574 343 T N -4.583 109.975 114.554 0.006 0.000 3.288 343 T HA 0.486 4.836 4.350 0.001 0.000 0.293 343 T C 1.380 176.086 174.700 0.010 0.000 1.008 343 T CA 0.593 62.696 62.100 0.004 0.000 0.929 343 T CB 0.521 69.389 68.868 0.000 0.000 1.152 343 T HN 1.399 nan 8.240 nan 0.000 0.517 344 G N 1.838 110.648 108.800 0.018 0.000 2.176 344 G HA2 -0.206 3.754 3.960 0.001 0.000 0.253 344 G HA3 -0.206 3.754 3.960 0.001 0.000 0.253 344 G C 0.004 174.931 174.900 0.045 0.000 0.979 344 G CA -0.107 45.008 45.100 0.025 0.000 0.641 344 G HN 0.691 nan 8.290 nan 0.000 0.530 345 I N 1.759 122.356 120.570 0.045 0.000 2.496 345 I HA 0.303 4.474 4.170 0.001 0.000 0.285 345 I C 0.894 177.074 176.117 0.105 0.000 1.080 345 I CA -0.521 60.815 61.300 0.059 0.000 1.404 345 I CB 0.736 38.755 38.000 0.032 0.000 1.403 345 I HN 0.184 nan 8.210 nan 0.000 0.539 346 H N 5.314 124.388 119.070 0.007 0.000 2.651 346 H HA 0.209 4.765 4.556 0.001 0.000 0.353 346 H C 0.716 176.056 175.328 0.020 0.000 1.178 346 H CA -0.848 55.204 56.048 0.008 0.000 1.224 346 H CB 2.231 31.994 29.762 0.002 0.000 1.702 346 H HN 0.633 nan 8.280 nan 0.000 0.550 347 I N 2.553 122.759 120.570 -0.607 0.000 2.315 347 I HA -0.272 3.898 4.170 0.001 0.000 0.251 347 I C 2.093 178.150 176.117 -0.099 0.000 1.125 347 I CA 2.063 63.178 61.300 -0.309 0.000 1.392 347 I CB -0.459 37.301 38.000 -0.400 0.000 1.065 347 I HN 0.595 nan 8.210 nan 0.000 0.424 348 S N -0.867 114.849 115.700 0.026 0.000 2.507 348 S HA -0.100 4.371 4.470 0.001 0.000 0.235 348 S C 1.506 176.165 174.600 0.098 0.000 0.988 348 S CA 1.022 59.306 58.200 0.140 0.000 0.944 348 S CB -0.564 62.794 63.200 0.263 0.000 0.762 348 S HN 0.528 nan 8.310 nan 0.000 0.526 349 D N 1.093 121.545 120.400 0.086 0.000 2.346 349 D HA 0.226 4.867 4.640 0.001 0.000 0.206 349 D C 0.408 176.725 176.300 0.029 0.000 1.001 349 D CA 0.083 54.116 54.000 0.055 0.000 0.871 349 D CB 0.023 40.858 40.800 0.057 0.000 0.943 349 D HN 0.418 nan 8.370 nan 0.000 0.518 350 L N 1.395 122.634 121.223 0.027 0.000 2.410 350 L HA 0.164 4.505 4.340 0.001 0.000 0.273 350 L C 0.424 177.302 176.870 0.012 0.000 1.152 350 L CA 0.476 55.322 54.840 0.010 0.000 0.855 350 L CB 0.422 42.489 42.059 0.013 0.000 1.129 350 L HN -0.364 nan 8.230 nan 0.000 0.463 351 K N 4.145 124.546 120.400 0.001 0.000 2.427 351 K HA 0.538 4.858 4.320 0.001 0.000 0.252 351 K C -0.954 175.658 176.600 0.019 0.000 0.931 351 K CA -0.790 55.502 56.287 0.009 0.000 0.793 351 K CB 2.532 35.034 32.500 0.003 0.000 1.211 351 K HN 0.384 nan 8.250 nan 0.000 0.426 352 L N 2.370 123.609 121.223 0.026 0.000 2.452 352 L HA 0.216 4.557 4.340 0.001 0.000 0.267 352 L C 0.871 177.796 176.870 0.091 0.000 1.188 352 L CA -0.182 54.682 54.840 0.041 0.000 0.821 352 L CB 0.677 42.752 42.059 0.028 0.000 1.102 352 L HN 0.791 nan 8.230 nan 0.000 0.470 356 L N 0.348 121.463 121.223 -0.179 0.000 2.322 356 L HA 0.464 4.805 4.340 0.001 0.000 0.269 356 L C 0.609 177.396 176.870 -0.139 0.000 1.012 356 L CA -1.086 53.629 54.840 -0.209 0.000 0.815 356 L CB 1.778 43.579 42.059 -0.430 0.000 1.295 356 L HN 0.492 nan 8.230 nan 0.000 0.438 357 N N 0.788 119.442 118.700 -0.077 0.000 2.458 357 N HA 0.294 5.035 4.740 0.001 0.000 0.258 357 N C -0.569 174.956 175.510 0.025 0.000 1.219 357 N CA -0.017 53.018 53.050 -0.025 0.000 0.902 357 N CB 1.147 39.633 38.487 -0.003 0.000 1.076 357 N HN 0.645 nan 8.380 nan 0.000 0.455 358 A N 1.516 124.353 122.820 0.027 0.000 2.387 358 A HA 0.411 4.731 4.320 0.001 0.000 0.298 358 A C 1.066 178.679 177.584 0.049 0.000 1.165 358 A CA -0.554 51.535 52.037 0.086 0.000 0.814 358 A CB 0.990 19.995 19.000 0.007 0.000 1.357 358 A HN 0.601 nan 8.150 nan 0.000 0.443 359 S N -0.310 115.418 115.700 0.047 0.000 2.374 359 S HA -0.082 4.389 4.470 0.001 0.000 0.227 359 S C 0.816 175.422 174.600 0.010 0.000 1.037 359 S CA 1.558 59.769 58.200 0.018 0.000 1.024 359 S CB -0.166 63.041 63.200 0.012 0.000 0.861 359 S HN 0.522 nan 8.310 nan 0.000 0.456 360 K N -0.036 120.370 120.400 0.009 0.000 2.426 360 K HA 0.481 4.801 4.320 0.001 0.000 0.254 360 K C 0.444 177.042 176.600 -0.003 0.000 0.936 360 K CA 0.220 56.508 56.287 0.002 0.000 0.801 360 K CB 1.827 34.327 32.500 0.001 0.000 1.139 360 K HN 0.293 nan 8.250 nan 0.000 0.424 361 G N 3.184 111.981 108.800 -0.005 0.000 2.547 361 G HA2 -0.304 3.656 3.960 0.001 0.000 0.271 361 G HA3 -0.304 3.656 3.960 0.001 0.000 0.271 361 G C -0.669 174.219 174.900 -0.020 0.000 1.209 361 G CA -0.116 44.977 45.100 -0.011 0.000 0.959 361 G HN 0.539 nan 8.290 nan 0.000 0.563 362 K N -0.150 120.230 120.400 -0.034 0.000 2.395 362 K HA 0.638 4.959 4.320 0.001 0.000 0.245 362 K C -0.621 175.923 176.600 -0.094 0.000 1.017 362 K CA -0.856 55.395 56.287 -0.060 0.000 0.852 362 K CB 2.195 34.665 32.500 -0.050 0.000 1.311 362 K HN 0.440 nan 8.250 nan 0.000 0.452 363 K N 0.714 121.017 120.400 -0.162 0.000 2.345 363 K HA 0.239 4.559 4.320 0.001 0.000 0.255 363 K C 0.068 176.556 176.600 -0.187 0.000 0.934 363 K CA -0.267 55.893 56.287 -0.212 0.000 0.801 363 K CB 1.804 34.055 32.500 -0.414 0.000 1.137 363 K HN 0.785 nan 8.250 nan 0.000 0.424 364 T N -2.062 112.421 114.554 -0.118 0.000 2.958 364 T HA 0.208 4.559 4.350 0.001 0.000 0.256 364 T C 0.655 175.329 174.700 -0.043 0.000 0.983 364 T CA -0.312 61.744 62.100 -0.073 0.000 0.924 364 T CB 0.444 69.295 68.868 -0.027 0.000 1.136 364 T HN 0.433 nan 8.240 nan 0.000 0.506 365 A N 1.928 124.723 122.820 -0.042 0.000 2.444 365 A HA 0.562 4.883 4.320 0.001 0.000 0.273 365 A C 1.423 179.031 177.584 0.039 0.000 1.136 365 A CA -0.471 51.568 52.037 0.003 0.000 0.799 365 A CB -0.574 18.432 19.000 0.011 0.000 1.081 365 A HN 0.486 nan 8.150 nan 0.000 0.509 366 I N 1.413 122.039 120.570 0.095 0.000 2.194 366 I HA -0.264 3.906 4.170 0.001 0.000 0.246 366 I C 1.964 178.221 176.117 0.233 0.000 1.093 366 I CA 2.025 63.461 61.300 0.227 0.000 1.355 366 I CB -0.134 37.954 38.000 0.147 0.000 1.046 366 I HN 0.796 nan 8.210 nan 0.000 0.413 367 D N 0.852 121.322 120.400 0.116 0.000 2.264 367 D HA -0.146 4.495 4.640 0.001 0.000 0.208 367 D C 1.826 178.195 176.300 0.114 0.000 0.966 367 D CA 1.170 55.220 54.000 0.084 0.000 0.864 367 D CB 0.103 40.938 40.800 0.058 0.000 0.933 367 D HN 0.228 nan 8.370 nan 0.000 0.499 368 K N -0.675 119.796 120.400 0.118 0.000 2.374 368 K HA 0.212 4.533 4.320 0.001 0.000 0.196 368 K C 0.151 176.852 176.600 0.168 0.000 1.023 368 K CA -0.118 56.270 56.287 0.168 0.000 1.103 368 K CB 1.125 33.667 32.500 0.070 0.000 0.848 368 K HN 0.183 nan 8.250 nan 0.000 0.528 369 I N 1.342 121.946 120.570 0.057 0.000 2.396 369 I HA 0.169 4.340 4.170 0.001 0.000 0.292 369 I C -0.585 175.480 176.117 -0.087 0.000 0.999 369 I CA -0.635 60.599 61.300 -0.109 0.000 1.310 369 I CB 0.589 38.318 38.000 -0.451 0.000 1.404 369 I HN -0.094 nan 8.210 nan 0.000 0.496 370 Y N 5.762 126.142 120.300 0.133 0.000 2.634 370 Y HA 0.341 4.892 4.550 0.001 0.000 0.340 370 Y C -1.844 173.972 175.900 -0.140 0.000 1.058 370 Y CA -1.893 56.208 58.100 0.002 0.000 1.081 370 Y CB 0.658 39.145 38.460 0.044 0.000 1.295 370 Y HN 0.341 nan 8.280 nan 0.000 0.487 371 P HA -0.206 nan 4.420 nan 0.000 0.217 371 P C 1.173 178.510 177.300 0.062 0.000 1.148 371 P CA 2.320 65.502 63.100 0.138 0.000 0.828 371 P CB 0.158 31.943 31.700 0.141 0.000 0.783 372 R N -1.020 119.445 120.500 -0.057 0.000 2.127 372 R HA -0.195 4.146 4.340 0.001 0.000 0.238 372 R C 1.700 177.842 176.300 -0.264 0.000 1.134 372 R CA 1.783 57.774 56.100 -0.182 0.000 0.975 372 R CB -1.675 28.454 30.300 -0.285 0.000 0.865 372 R HN 0.316 nan 8.270 nan 0.000 0.447 373 H N -0.537 118.452 119.070 -0.135 0.000 2.428 373 H HA 0.031 4.584 4.556 -0.004 0.000 0.296 373 H C 1.438 176.581 175.328 -0.308 0.000 1.062 373 H CA 1.732 57.620 56.048 -0.266 0.000 1.350 373 H CB -0.087 29.416 29.762 -0.431 0.000 1.403 373 H HN 0.146 nan 8.280 nan 0.000 0.533 374 F N 0.100 120.001 119.950 -0.081 0.000 2.206 374 F HA -0.089 4.441 4.527 0.006 0.000 0.298 374 F C 2.003 177.769 175.800 -0.056 0.000 1.090 374 F CA 0.654 58.597 58.000 -0.094 0.000 1.323 374 F CB -0.186 38.729 39.000 -0.142 0.000 1.028 374 F HN 0.038 nan 8.300 nan 0.000 0.492 375 L N -0.436 120.844 121.223 0.095 0.000 2.093 375 L HA -0.178 4.162 4.340 0.001 0.000 0.208 375 L C 2.687 179.569 176.870 0.021 0.000 1.085 375 L CA 1.104 55.952 54.840 0.013 0.000 0.755 375 L CB -0.895 41.128 42.059 -0.060 0.000 0.904 375 L HN 0.123 nan 8.230 nan 0.000 0.435 376 A N -0.672 122.147 122.820 -0.002 0.000 1.930 376 A HA -0.166 4.155 4.320 0.001 0.000 0.217 376 A C 2.365 179.964 177.584 0.026 0.000 1.175 376 A CA 2.163 54.201 52.037 0.002 0.000 0.627 376 A CB -0.781 18.207 19.000 -0.020 0.000 0.815 376 A HN 0.372 nan 8.150 nan 0.000 0.443 377 T N 0.208 114.779 114.554 0.029 0.000 2.812 377 T HA 0.045 4.395 4.350 0.001 0.000 0.264 377 T C 2.265 177.021 174.700 0.093 0.000 1.042 377 T CA 1.383 63.508 62.100 0.042 0.000 1.140 377 T CB -0.429 68.449 68.868 0.017 0.000 0.870 377 T HN 0.573 nan 8.240 nan 0.000 0.445 378 A N 1.694 124.598 122.820 0.140 0.000 1.908 378 A HA -0.162 4.159 4.320 0.001 0.000 0.218 378 A C 2.223 179.914 177.584 0.178 0.000 1.181 378 A CA 2.022 54.204 52.037 0.242 0.000 0.627 378 A CB -0.556 18.646 19.000 0.336 0.000 0.818 378 A HN 0.476 nan 8.150 nan 0.000 0.445 379 K N -0.063 120.400 120.400 0.105 0.000 2.026 379 K HA -0.129 4.191 4.320 0.001 0.000 0.208 379 K C 1.898 178.541 176.600 0.071 0.000 1.048 379 K CA 1.898 58.229 56.287 0.073 0.000 0.929 379 K CB -0.354 32.172 32.500 0.044 0.000 0.713 379 K HN 0.451 nan 8.250 nan 0.000 0.439 380 V N -0.718 119.234 119.914 0.063 0.000 2.667 380 V HA -0.083 4.038 4.120 0.001 0.000 0.252 380 V C 1.676 177.810 176.094 0.067 0.000 1.065 380 V CA 1.262 63.594 62.300 0.054 0.000 1.083 380 V CB -0.514 31.332 31.823 0.039 0.000 0.692 380 V HN 0.199 nan 8.190 nan 0.000 0.468 381 L N -0.372 120.908 121.223 0.094 0.000 2.611 381 L HA 0.375 4.715 4.340 0.001 0.000 0.229 381 L C 1.159 178.112 176.870 0.139 0.000 1.137 381 L CA -0.080 54.824 54.840 0.107 0.000 0.901 381 L CB -0.424 41.703 42.059 0.113 0.000 1.098 381 L HN 0.323 nan 8.230 nan 0.000 0.456 382 R N -0.335 120.243 120.500 0.130 0.000 3.422 382 R HA -0.229 4.111 4.340 0.001 0.000 0.267 382 R C -0.375 176.037 176.300 0.186 0.000 1.074 382 R CA 0.345 56.519 56.100 0.123 0.000 0.718 382 R CB -2.185 28.168 30.300 0.089 0.000 1.157 382 R HN 0.178 nan 8.270 nan 0.000 0.440 383 F N 1.801 121.785 119.950 0.057 0.000 2.404 383 F HA 0.427 4.953 4.527 -0.002 0.000 0.354 383 F C -1.872 173.965 175.800 0.062 0.000 1.122 383 F CA -3.069 54.973 58.000 0.071 0.000 1.080 383 F CB 0.900 39.946 39.000 0.078 0.000 1.131 383 F HN -0.168 nan 8.300 nan 0.000 0.471 384 P HA -0.101 nan 4.420 nan 0.000 0.257 384 P C 0.704 177.814 177.300 -0.317 0.000 1.162 384 P CA 0.619 63.529 63.100 -0.316 0.000 0.762 384 P CB 0.431 31.952 31.700 -0.299 0.000 0.753 385 E N 3.351 123.483 120.200 -0.113 0.000 2.118 385 E HA -0.204 4.147 4.350 0.001 0.000 0.195 385 E C 1.560 178.164 176.600 0.007 0.000 0.992 385 E CA 1.093 57.464 56.400 -0.049 0.000 0.804 385 E CB -0.052 29.672 29.700 0.041 0.000 0.741 385 E HN 0.253 nan 8.360 nan 0.000 0.458 386 V N 0.737 120.662 119.914 0.018 0.000 2.490 386 V HA -0.202 3.918 4.120 0.001 0.000 0.250 386 V C 1.103 177.227 176.094 0.050 0.000 1.061 386 V CA 1.332 63.677 62.300 0.075 0.000 1.064 386 V CB -0.142 31.698 31.823 0.028 0.000 0.670 386 V HN 0.277 nan 8.190 nan 0.000 0.461 390 E N 1.752 122.068 120.200 0.192 0.000 2.072 390 E HA -0.045 4.306 4.350 0.001 0.000 0.191 390 E C 1.851 178.520 176.600 0.115 0.000 0.985 390 E CA 1.139 57.634 56.400 0.158 0.000 0.801 390 E CB 0.132 29.952 29.700 0.200 0.000 0.750 390 E HN 0.330 nan 8.360 nan 0.000 0.452 391 I N 0.927 121.543 120.570 0.076 0.000 2.163 391 I HA -0.317 3.854 4.170 0.001 0.000 0.243 391 I C 2.416 178.571 176.117 0.062 0.000 1.085 391 I CA 1.039 62.320 61.300 -0.032 0.000 1.347 391 I CB -0.199 37.735 38.000 -0.111 0.000 1.044 391 I HN 0.218 nan 8.210 nan 0.000 0.408 392 L N 0.230 121.528 121.223 0.125 0.000 2.046 392 L HA -0.203 4.138 4.340 0.001 0.000 0.208 392 L C 2.813 179.802 176.870 0.199 0.000 1.077 392 L CA 1.729 56.686 54.840 0.195 0.000 0.747 392 L CB -0.767 41.378 42.059 0.144 0.000 0.896 392 L HN 0.364 nan 8.230 nan 0.000 0.432 393 S N -1.083 114.707 115.700 0.150 0.000 2.402 393 S HA -0.182 4.288 4.470 0.001 0.000 0.229 393 S C 1.595 176.256 174.600 0.101 0.000 1.021 393 S CA 1.240 59.514 58.200 0.123 0.000 0.974 393 S CB -0.369 62.892 63.200 0.102 0.000 0.800 393 S HN 0.348 nan 8.310 nan 0.000 0.484 394 D N 0.883 121.310 120.400 0.046 0.000 2.117 394 D HA 0.048 4.688 4.640 0.001 0.000 0.198 394 D C 1.477 177.776 176.300 -0.001 0.000 0.982 394 D CA 0.860 54.842 54.000 -0.030 0.000 0.828 394 D CB -0.443 40.270 40.800 -0.145 0.000 0.967 394 D HN 0.430 nan 8.370 nan 0.000 0.464 395 F N 1.365 121.379 119.950 0.107 0.000 2.186 395 F HA 0.001 4.529 4.527 0.001 0.000 0.299 395 F C 2.429 178.355 175.800 0.209 0.000 1.090 395 F CA 0.621 58.703 58.000 0.137 0.000 1.307 395 F CB -0.767 38.314 39.000 0.135 0.000 1.019 395 F HN -0.101 nan 8.300 nan 0.000 0.489 396 A N 0.587 123.622 122.820 0.359 0.000 1.908 396 A HA -0.160 4.161 4.320 0.001 0.000 0.218 396 A C 1.625 179.420 177.584 0.352 0.000 1.181 396 A CA 1.327 53.533 52.037 0.281 0.000 0.627 396 A CB -0.810 18.266 19.000 0.126 0.000 0.818 396 A HN 0.428 nan 8.150 nan 0.000 0.445 400 P HA -0.100 nan 4.420 nan 0.000 0.214 400 P C 1.596 178.858 177.300 -0.064 0.000 1.163 400 P CA 2.747 65.754 63.100 -0.155 0.000 0.889 400 P CB 0.095 31.718 31.700 -0.128 0.000 0.790 401 A N -0.395 122.405 122.820 -0.033 0.000 1.930 401 A HA -0.066 4.255 4.320 0.001 0.000 0.217 401 A C 2.307 179.882 177.584 -0.015 0.000 1.175 401 A CA 1.926 53.954 52.037 -0.015 0.000 0.627 401 A CB -1.572 17.426 19.000 -0.003 0.000 0.815 401 A HN 0.190 nan 8.150 nan 0.000 0.443 402 A N -0.110 122.705 122.820 -0.009 0.000 1.902 402 A HA -0.054 4.266 4.320 0.001 0.000 0.217 402 A C 2.158 179.727 177.584 -0.026 0.000 1.181 402 A CA 1.501 53.533 52.037 -0.009 0.000 0.623 402 A CB -0.593 18.424 19.000 0.028 0.000 0.818 402 A HN 0.473 nan 8.150 nan 0.000 0.443 403 L N -0.604 120.609 121.223 -0.016 0.000 2.046 403 L HA -0.190 4.151 4.340 0.001 0.000 0.208 403 L C 2.166 179.037 176.870 0.002 0.000 1.077 403 L CA 1.451 56.294 54.840 0.006 0.000 0.747 403 L CB -0.644 41.424 42.059 0.016 0.000 0.896 403 L HN 0.308 nan 8.230 nan 0.000 0.432 404 D N -0.098 120.296 120.400 -0.009 0.000 2.097 404 D HA -0.157 4.484 4.640 0.001 0.000 0.195 404 D C 1.978 178.269 176.300 -0.015 0.000 0.989 404 D CA 1.037 55.033 54.000 -0.006 0.000 0.827 404 D CB -0.301 40.494 40.800 -0.008 0.000 0.966 404 D HN 0.249 nan 8.370 nan 0.000 0.456 405 N N 0.347 119.032 118.700 -0.025 0.000 2.120 405 N HA -0.111 4.630 4.740 0.001 0.000 0.188 405 N C 2.040 177.515 175.510 -0.058 0.000 1.024 405 N CA 0.468 53.498 53.050 -0.034 0.000 0.852 405 N CB -0.492 37.975 38.487 -0.034 0.000 1.003 405 N HN 0.083 nan 8.380 nan 0.000 0.424 406 V N 1.656 121.515 119.914 -0.092 0.000 2.307 406 V HA -0.180 3.940 4.120 0.001 0.000 0.245 406 V C 2.476 178.501 176.094 -0.115 0.000 1.045 406 V CA 1.407 63.608 62.300 -0.165 0.000 1.024 406 V CB -0.448 31.185 31.823 -0.316 0.000 0.651 406 V HN 0.358 nan 8.190 nan 0.000 0.449 407 K N 0.609 120.989 120.400 -0.034 0.000 2.063 407 K HA -0.232 4.089 4.320 0.001 0.000 0.208 407 K C 2.083 178.678 176.600 -0.009 0.000 1.048 407 K CA 2.135 58.427 56.287 0.009 0.000 0.928 407 K CB -0.359 32.169 32.500 0.046 0.000 0.713 407 K HN 0.669 nan 8.250 nan 0.000 0.442 408 T N -2.190 112.359 114.554 -0.009 0.000 3.072 408 T HA 0.041 4.392 4.350 0.001 0.000 0.266 408 T C 1.502 176.202 174.700 0.001 0.000 1.127 408 T CA 1.081 63.182 62.100 0.001 0.000 1.107 408 T CB 0.125 68.994 68.868 0.002 0.000 0.910 408 T HN 0.041 nan 8.240 nan 0.000 0.513 409 S N 0.488 116.177 115.700 -0.018 0.000 2.540 409 S HA 0.418 4.888 4.470 0.001 0.000 0.218 409 S C 0.493 175.104 174.600 0.018 0.000 0.977 409 S CA -0.497 57.699 58.200 -0.005 0.000 0.918 409 S CB -0.131 63.052 63.200 -0.029 0.000 0.806 409 S HN 0.453 nan 8.310 nan 0.000 0.496 410 L N 3.266 124.487 121.223 -0.003 0.000 2.436 410 L HA 0.311 4.652 4.340 0.001 0.000 0.265 410 L C -1.761 175.185 176.870 0.127 0.000 1.168 410 L CA -1.859 52.999 54.840 0.031 0.000 0.815 410 L CB -0.127 41.834 42.059 -0.164 0.000 1.109 410 L HN 0.043 nan 8.230 nan 0.000 0.462 411 P HA 0.026 nan 4.420 nan 0.000 0.272 411 P C 0.478 177.886 177.300 0.178 0.000 1.230 411 P CA -0.339 62.867 63.100 0.177 0.000 0.788 411 P CB 0.570 32.376 31.700 0.176 0.000 0.949 412 T N -2.671 111.957 114.554 0.124 0.000 3.007 412 T HA -0.152 4.198 4.350 0.001 0.000 0.270 412 T C 0.876 175.645 174.700 0.115 0.000 1.107 412 T CA 1.269 63.434 62.100 0.108 0.000 1.118 412 T CB -0.748 68.163 68.868 0.072 0.000 0.889 412 T HN 0.503 nan 8.240 nan 0.000 0.506 413 D N -0.312 120.160 120.400 0.120 0.000 2.340 413 D HA 0.096 4.737 4.640 0.001 0.000 0.217 413 D C 0.122 176.484 176.300 0.103 0.000 1.081 413 D CA -0.974 53.078 54.000 0.086 0.000 0.842 413 D CB -0.885 39.942 40.800 0.045 0.000 0.934 413 D HN 0.432 nan 8.370 nan 0.000 0.511 414 F N 3.417 123.400 119.950 0.055 0.000 2.578 414 F HA 0.194 4.722 4.527 0.001 0.000 0.376 414 F C -1.757 174.073 175.800 0.049 0.000 1.085 414 F CA -2.124 55.920 58.000 0.073 0.000 1.260 414 F CB 0.483 39.561 39.000 0.130 0.000 1.095 414 F HN -0.176 nan 8.300 nan 0.000 0.573 415 P HA -0.020 nan 4.420 nan 0.000 0.260 415 P C -0.311 176.981 177.300 -0.015 0.000 1.207 415 P CA 0.250 63.206 63.100 -0.239 0.000 0.780 415 P CB 0.875 32.357 31.700 -0.362 0.000 0.789 416 E N 2.893 123.129 120.200 0.061 0.000 2.153 416 E HA -0.207 4.144 4.350 0.001 0.000 0.194 416 E C 1.962 178.588 176.600 0.043 0.000 0.988 416 E CA 1.419 57.876 56.400 0.094 0.000 0.811 416 E CB -0.356 29.381 29.700 0.062 0.000 0.746 416 E HN 0.578 nan 8.360 nan 0.000 0.466 417 N N 0.774 119.474 118.700 -0.001 0.000 2.205 417 N HA -0.156 4.584 4.740 0.001 0.000 0.186 417 N C 1.727 177.223 175.510 -0.024 0.000 1.015 417 N CA 1.415 54.454 53.050 -0.018 0.000 0.862 417 N CB -0.468 38.001 38.487 -0.030 0.000 0.986 417 N HN 0.098 nan 8.380 nan 0.000 0.429 418 V N 1.301 121.201 119.914 -0.022 0.000 2.295 418 V HA -0.185 3.936 4.120 0.001 0.000 0.246 418 V C 2.779 178.826 176.094 -0.079 0.000 1.049 418 V CA 1.342 63.627 62.300 -0.026 0.000 1.024 418 V CB -0.458 31.367 31.823 0.004 0.000 0.648 418 V HN 0.143 nan 8.190 nan 0.000 0.447 419 V N -0.216 119.689 119.914 -0.015 0.000 2.343 419 V HA -0.271 3.849 4.120 0.001 0.000 0.247 419 V C 2.559 178.593 176.094 -0.099 0.000 1.051 419 V CA 2.588 64.802 62.300 -0.143 0.000 1.036 419 V CB -1.131 30.698 31.823 0.009 0.000 0.654 419 V HN 0.613 nan 8.190 nan 0.000 0.451 420 T N 0.592 115.119 114.554 -0.045 0.000 2.684 420 T HA -0.200 4.150 4.350 0.001 0.000 0.267 420 T C 2.080 176.732 174.700 -0.080 0.000 1.036 420 T CA 1.832 63.902 62.100 -0.050 0.000 1.148 420 T CB -0.487 68.361 68.868 -0.032 0.000 0.863 420 T HN 0.579 nan 8.240 nan 0.000 0.436 421 A N 0.784 123.559 122.820 -0.075 0.000 1.902 421 A HA -0.032 4.288 4.320 0.001 0.000 0.217 421 A C 2.601 180.121 177.584 -0.107 0.000 1.181 421 A CA 1.376 53.361 52.037 -0.086 0.000 0.623 421 A CB -0.947 18.035 19.000 -0.030 0.000 0.818 421 A HN 0.357 nan 8.150 nan 0.000 0.443 422 V N 0.076 119.953 119.914 -0.063 0.000 2.307 422 V HA -0.239 3.882 4.120 0.001 0.000 0.245 422 V C 2.413 178.469 176.094 -0.063 0.000 1.045 422 V CA 2.142 64.457 62.300 0.025 0.000 1.024 422 V CB -0.888 30.895 31.823 -0.067 0.000 0.651 422 V HN 0.612 nan 8.190 nan 0.000 0.449 423 E N 0.911 121.065 120.200 -0.077 0.000 2.058 423 E HA -0.230 4.121 4.350 0.001 0.000 0.194 423 E C 2.396 178.918 176.600 -0.129 0.000 0.997 423 E CA 1.908 58.270 56.400 -0.063 0.000 0.801 423 E CB -0.283 29.395 29.700 -0.035 0.000 0.746 423 E HN 0.760 nan 8.360 nan 0.000 0.450 424 S N 1.246 116.848 115.700 -0.164 0.000 2.368 424 S HA -0.144 4.327 4.470 0.001 0.000 0.225 424 S C 1.735 176.155 174.600 -0.300 0.000 1.030 424 S CA 1.063 59.149 58.200 -0.191 0.000 0.999 424 S CB -0.296 62.797 63.200 -0.179 0.000 0.844 424 S HN 0.187 nan 8.310 nan 0.000 0.459 425 N N 1.234 119.634 118.700 -0.499 0.000 2.250 425 N HA 0.045 4.786 4.740 0.001 0.000 0.181 425 N C 1.838 176.997 175.510 -0.585 0.000 1.017 425 N CA 1.183 53.747 53.050 -0.809 0.000 0.866 425 N CB -0.405 36.927 38.487 -1.924 0.000 0.985 425 N HN 0.298 nan 8.380 nan 0.000 0.429 426 V N 2.126 121.826 119.914 -0.357 0.000 2.295 426 V HA -0.172 3.949 4.120 0.001 0.000 0.246 426 V C 2.429 178.420 176.094 -0.171 0.000 1.049 426 V CA 1.238 63.420 62.300 -0.196 0.000 1.024 426 V CB -0.441 31.335 31.823 -0.078 0.000 0.648 426 V HN 0.233 nan 8.190 nan 0.000 0.447 427 L N -0.472 120.667 121.223 -0.140 0.000 2.141 427 L HA -0.163 4.177 4.340 0.001 0.000 0.209 427 L C 2.691 179.539 176.870 -0.036 0.000 1.094 427 L CA 1.569 56.372 54.840 -0.062 0.000 0.763 427 L CB -0.538 41.480 42.059 -0.067 0.000 0.908 427 L HN 0.294 nan 8.230 nan 0.000 0.437 428 R N 0.672 121.092 120.500 -0.133 0.000 2.073 428 R HA -0.151 4.190 4.340 0.001 0.000 0.234 428 R C 2.284 178.502 176.300 -0.137 0.000 1.134 428 R CA 1.403 57.426 56.100 -0.129 0.000 0.952 428 R CB -0.169 30.015 30.300 -0.195 0.000 0.850 428 R HN 0.286 nan 8.270 nan 0.000 0.433 429 L N -0.143 120.930 121.223 -0.250 0.000 2.156 429 L HA -0.163 4.178 4.340 0.001 0.000 0.208 429 L C 2.767 179.512 176.870 -0.209 0.000 1.095 429 L CA 1.184 55.807 54.840 -0.361 0.000 0.770 429 L CB -0.817 40.752 42.059 -0.818 0.000 0.914 429 L HN 0.440 nan 8.230 nan 0.000 0.439 430 H N 0.722 119.663 119.070 -0.216 0.000 2.457 430 H HA -0.146 4.411 4.556 0.002 0.000 0.297 430 H C 1.921 177.258 175.328 0.015 0.000 1.092 430 H CA 1.462 57.463 56.048 -0.078 0.000 1.309 430 H CB 0.161 29.886 29.762 -0.063 0.000 1.382 430 H HN 0.344 nan 8.280 nan 0.000 0.535 431 G N 0.574 109.334 108.800 -0.066 0.000 2.470 431 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 431 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 431 G C 1.883 176.771 174.900 -0.020 0.000 1.121 431 G CA 0.141 45.201 45.100 -0.068 0.000 0.766 431 G HN 0.402 nan 8.290 nan 0.000 0.553 432 R N -0.717 119.811 120.500 0.047 0.000 2.236 432 R HA 0.209 4.550 4.340 0.001 0.000 0.208 432 R C 0.374 176.774 176.300 0.166 0.000 1.036 432 R CA -0.165 56.037 56.100 0.171 0.000 1.001 432 R CB -0.103 30.346 30.300 0.247 0.000 0.896 432 R HN 0.283 nan 8.270 nan 0.000 0.464 433 L N 0.724 121.991 121.223 0.074 0.000 2.371 433 L HA 0.121 4.462 4.340 0.001 0.000 0.272 433 L C 0.485 177.369 176.870 0.023 0.000 1.124 433 L CA -0.268 54.618 54.840 0.076 0.000 0.816 433 L CB 1.482 43.576 42.059 0.058 0.000 1.129 433 L HN -0.074 nan 8.230 nan 0.000 0.448 434 S N 3.616 119.360 115.700 0.074 0.000 2.474 434 S HA 0.334 4.805 4.470 0.001 0.000 0.276 434 S C -0.086 174.546 174.600 0.053 0.000 1.227 434 S CA -0.752 57.483 58.200 0.059 0.000 1.050 434 S CB 0.146 63.394 63.200 0.080 0.000 0.939 434 S HN 0.664 nan 8.310 nan 0.000 0.490 435 R N 0.000 120.520 120.500 0.033 0.000 2.786 435 R HA 0.000 4.341 4.340 0.001 0.000 0.208 435 R CA 0.000 56.127 56.100 0.045 0.000 0.921 435 R CB 0.000 30.328 30.300 0.047 0.000 0.687 435 R HN 0.000 nan 8.270 nan 0.000 0.535