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 3dx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.774 174.900 -0.211 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.109 0.000 0.502 2 S N 0.861 116.378 115.700 -0.305 0.000 2.562 2 S HA 0.701 5.170 4.470 -0.001 0.000 0.275 2 S C -0.802 173.482 174.600 -0.526 0.000 1.281 2 S CA -0.447 57.595 58.200 -0.263 0.000 1.045 2 S CB 0.288 63.400 63.200 -0.146 0.000 0.962 2 S HN 0.445 nan 8.310 nan 0.000 0.503 3 H N 0.581 119.651 119.070 -0.001 0.000 2.980 3 H HA 0.507 5.062 4.556 -0.001 0.000 0.367 3 H C -0.810 174.531 175.328 0.021 0.000 1.206 3 H CA -0.686 55.367 56.048 0.008 0.000 1.126 3 H CB 1.781 31.540 29.762 -0.005 0.000 1.838 3 H HN 0.660 nan 8.280 nan 0.000 0.552 4 S N 1.170 116.974 115.700 0.173 0.000 2.548 4 S HA 0.637 5.106 4.470 -0.001 0.000 0.286 4 S C -0.542 174.134 174.600 0.127 0.000 1.098 4 S CA -0.923 57.348 58.200 0.118 0.000 0.930 4 S CB 2.545 65.786 63.200 0.068 0.000 1.070 4 S HN 0.591 nan 8.310 nan 0.000 0.480 5 M N 2.857 122.517 119.600 0.099 0.000 2.253 5 M HA 0.591 5.070 4.480 -0.001 0.000 0.314 5 M C -1.420 174.879 176.300 -0.002 0.000 1.019 5 M CA -0.414 54.947 55.300 0.101 0.000 0.932 5 M CB 1.402 34.077 32.600 0.126 0.000 1.606 5 M HN 0.749 nan 8.290 nan 0.000 0.430 6 R N 3.648 124.108 120.500 -0.066 0.000 2.686 6 R HA 0.455 4.795 4.340 -0.001 0.000 0.283 6 R C -2.030 173.983 176.300 -0.478 0.000 0.978 6 R CA -0.584 55.313 56.100 -0.338 0.000 0.897 6 R CB 1.932 31.928 30.300 -0.505 0.000 1.192 6 R HN 0.702 nan 8.270 nan 0.000 0.457 7 Y N 1.284 121.263 120.300 -0.535 0.000 2.377 7 Y HA 0.474 5.023 4.550 -0.002 0.000 0.339 7 Y C -0.231 175.388 175.900 -0.469 0.000 1.011 7 Y CA -0.549 57.355 58.100 -0.327 0.000 1.093 7 Y CB 1.506 39.761 38.460 -0.340 0.000 1.201 7 Y HN 0.362 nan 8.280 nan 0.000 0.455 8 F N 2.966 123.064 119.950 0.247 0.000 2.477 8 F HA 0.426 4.953 4.527 -0.000 0.000 0.335 8 F C -1.010 174.974 175.800 0.306 0.000 1.130 8 F CA -1.188 56.922 58.000 0.182 0.000 0.948 8 F CB 0.850 39.928 39.000 0.130 0.000 1.154 8 F HN 0.299 nan 8.300 nan 0.000 0.439 9 Y N 1.086 121.467 120.300 0.136 0.000 2.387 9 Y HA 0.602 5.151 4.550 -0.002 0.000 0.336 9 Y C 0.235 176.114 175.900 -0.036 0.000 1.067 9 Y CA -1.900 56.150 58.100 -0.083 0.000 1.114 9 Y CB 1.908 40.309 38.460 -0.099 0.000 1.208 9 Y HN 0.406 nan 8.280 nan 0.000 0.458 10 T N 2.097 116.643 114.554 -0.012 0.000 2.848 10 T HA 0.769 5.118 4.350 -0.001 0.000 0.285 10 T C -0.765 173.953 174.700 0.031 0.000 0.995 10 T CA -0.761 61.372 62.100 0.055 0.000 0.970 10 T CB 1.471 70.367 68.868 0.046 0.000 0.976 10 T HN 0.678 nan 8.240 nan 0.000 0.441 11 A N 3.995 126.947 122.820 0.221 0.000 2.311 11 A HA 0.815 5.134 4.320 -0.001 0.000 0.306 11 A C -0.549 177.184 177.584 0.248 0.000 1.189 11 A CA -0.735 51.496 52.037 0.323 0.000 0.791 11 A CB 0.965 20.290 19.000 0.541 0.000 1.172 11 A HN 0.853 nan 8.150 nan 0.000 0.481 12 M N 3.779 123.489 119.600 0.184 0.000 2.142 12 M HA 0.395 4.874 4.480 -0.001 0.000 0.299 12 M C -0.065 176.308 176.300 0.121 0.000 0.960 12 M CA -0.352 55.027 55.300 0.132 0.000 0.920 12 M CB 1.689 34.337 32.600 0.079 0.000 1.541 12 M HN 0.839 nan 8.290 nan 0.000 0.429 13 S N 5.104 120.880 115.700 0.126 0.000 2.603 13 S HA 0.612 5.082 4.470 -0.001 0.000 0.268 13 S C -0.189 174.444 174.600 0.055 0.000 1.317 13 S CA -0.593 57.670 58.200 0.105 0.000 1.012 13 S CB 0.833 64.117 63.200 0.140 0.000 0.926 13 S HN 0.894 nan 8.310 nan 0.000 0.539 14 R N -0.785 119.743 120.500 0.046 0.000 2.924 14 R HA 0.338 4.677 4.340 -0.001 0.000 0.233 14 R C -3.461 172.853 176.300 0.024 0.000 1.685 14 R CA -1.439 54.675 56.100 0.022 0.000 1.462 14 R CB -0.320 29.993 30.300 0.021 0.000 1.542 14 R HN 0.345 nan 8.270 nan 0.000 0.667 15 P HA 0.034 nan 4.420 nan 0.000 0.262 15 P C 0.964 178.274 177.300 0.017 0.000 1.182 15 P CA 1.762 64.878 63.100 0.027 0.000 0.761 15 P CB 0.893 32.611 31.700 0.030 0.000 0.795 16 G N 3.093 111.904 108.800 0.018 0.000 2.199 16 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 16 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 16 G C 0.592 175.498 174.900 0.011 0.000 0.982 16 G CA -0.241 44.867 45.100 0.013 0.000 0.632 16 G HN 0.582 nan 8.290 nan 0.000 0.529 17 R N -0.086 120.422 120.500 0.014 0.000 2.668 17 R HA 0.497 4.837 4.340 -0.001 0.000 0.435 17 R C 0.982 177.292 176.300 0.017 0.000 1.059 17 R CA 0.375 56.483 56.100 0.012 0.000 1.073 17 R CB 0.759 31.064 30.300 0.009 0.000 1.401 17 R HN 1.519 nan 8.270 nan 0.000 0.590 18 G N 1.071 109.884 108.800 0.021 0.000 2.627 18 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.214 18 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.214 18 G C -0.795 174.126 174.900 0.035 0.000 1.331 18 G CA -0.837 44.278 45.100 0.025 0.000 0.891 18 G HN 0.102 nan 8.290 nan 0.000 0.539 19 E N 0.898 121.123 120.200 0.042 0.000 2.314 19 E HA 0.485 4.835 4.350 -0.001 0.000 0.262 19 E C -2.069 174.575 176.600 0.072 0.000 1.093 19 E CA -1.420 55.013 56.400 0.054 0.000 0.908 19 E CB 0.510 30.241 29.700 0.053 0.000 1.091 19 E HN 0.250 nan 8.360 nan 0.000 0.425 20 P HA 0.031 nan 4.420 nan 0.000 0.265 20 P C -0.256 177.131 177.300 0.144 0.000 1.193 20 P CA 0.287 63.459 63.100 0.120 0.000 0.765 20 P CB 0.396 32.186 31.700 0.150 0.000 0.823 21 R N 3.489 124.068 120.500 0.132 0.000 2.340 21 R HA 0.323 4.663 4.340 -0.001 0.000 0.300 21 R C -1.081 175.345 176.300 0.209 0.000 1.069 21 R CA -0.372 55.808 56.100 0.135 0.000 0.984 21 R CB -0.016 30.326 30.300 0.070 0.000 1.003 21 R HN 0.346 nan 8.270 nan 0.000 0.459 22 F N 6.628 126.629 119.950 0.085 0.000 2.426 22 F HA 0.478 5.005 4.527 -0.001 0.000 0.348 22 F C -0.956 174.916 175.800 0.120 0.000 1.124 22 F CA -0.789 57.259 58.000 0.080 0.000 1.008 22 F CB 0.792 39.834 39.000 0.068 0.000 1.139 22 F HN 0.346 nan 8.300 nan 0.000 0.452 23 I N 5.142 125.354 120.570 -0.596 0.000 2.509 23 I HA 0.387 4.556 4.170 -0.001 0.000 0.293 23 I C -0.609 175.113 176.117 -0.658 0.000 1.020 23 I CA -0.602 60.449 61.300 -0.416 0.000 1.088 23 I CB 2.374 40.267 38.000 -0.179 0.000 1.267 23 I HN 0.477 nan 8.210 nan 0.000 0.430 24 T N 5.284 119.650 114.554 -0.314 0.000 2.824 24 T HA 0.559 4.909 4.350 -0.001 0.000 0.282 24 T C -0.493 174.266 174.700 0.098 0.000 0.993 24 T CA -0.554 61.493 62.100 -0.088 0.000 0.967 24 T CB 1.899 70.726 68.868 -0.069 0.000 0.960 24 T HN 0.402 nan 8.240 nan 0.000 0.441 25 V N 0.467 120.505 119.914 0.207 0.000 2.680 25 V HA 1.037 5.156 4.120 -0.001 0.000 0.309 25 V C 0.141 176.376 176.094 0.236 0.000 1.052 25 V CA -0.929 61.464 62.300 0.154 0.000 0.908 25 V CB 1.709 33.613 31.823 0.135 0.000 1.001 25 V HN 0.966 nan 8.190 nan 0.000 0.431 26 G N 2.204 110.921 108.800 -0.139 0.000 2.461 26 G HA2 0.685 4.645 3.960 -0.001 0.000 0.323 26 G HA3 0.685 4.645 3.960 -0.001 0.000 0.323 26 G C -1.855 172.816 174.900 -0.382 0.000 1.229 26 G CA -0.584 44.225 45.100 -0.483 0.000 0.941 26 G HN 0.643 nan 8.290 nan 0.000 0.477 27 Y N 0.503 120.884 120.300 0.135 0.000 2.499 27 Y HA 0.532 5.081 4.550 -0.001 0.000 0.347 27 Y C -0.078 176.116 175.900 0.490 0.000 0.987 27 Y CA -0.766 57.582 58.100 0.413 0.000 1.044 27 Y CB 2.921 41.584 38.460 0.339 0.000 1.245 27 Y HN 0.364 nan 8.280 nan 0.000 0.461 28 V N 4.269 124.545 119.914 0.604 0.000 2.384 28 V HA 0.283 4.402 4.120 -0.001 0.000 0.287 28 V C -0.231 176.091 176.094 0.379 0.000 1.020 28 V CA -0.798 61.704 62.300 0.338 0.000 0.850 28 V CB 0.904 32.791 31.823 0.106 0.000 0.987 28 V HN 0.980 nan 8.190 nan 0.000 0.436 29 D N 3.313 123.893 120.400 0.301 0.000 3.608 29 D HA -0.238 4.402 4.640 -0.001 0.000 0.152 29 D C 0.450 176.930 176.300 0.301 0.000 0.971 29 D CA 1.745 55.896 54.000 0.251 0.000 1.072 29 D CB -0.266 40.698 40.800 0.274 0.000 0.507 29 D HN 0.710 nan 8.370 nan 0.000 0.520 30 D N 0.833 121.420 120.400 0.312 0.000 2.460 30 D HA 0.135 4.774 4.640 -0.001 0.000 0.229 30 D C -0.256 176.465 176.300 0.702 0.000 1.170 30 D CA 0.427 54.669 54.000 0.404 0.000 0.827 30 D CB 0.077 40.978 40.800 0.169 0.000 0.973 30 D HN 0.052 nan 8.370 nan 0.000 0.496 31 T N 1.417 116.383 114.554 0.688 0.000 2.772 31 T HA 0.283 4.633 4.350 -0.001 0.000 0.288 31 T C 0.037 174.937 174.700 0.333 0.000 0.994 31 T CA -0.634 61.781 62.100 0.525 0.000 0.951 31 T CB 1.804 70.969 68.868 0.495 0.000 0.933 31 T HN 0.000 nan 8.240 nan 0.000 0.447 32 L N 5.062 126.238 121.223 -0.079 0.000 2.410 32 L HA 0.421 4.760 4.340 -0.001 0.000 0.273 32 L C 0.299 177.085 176.870 -0.139 0.000 1.152 32 L CA 0.304 54.803 54.840 -0.568 0.000 0.855 32 L CB -0.097 41.606 42.059 -0.593 0.000 1.129 32 L HN 0.770 nan 8.230 nan 0.000 0.463 33 F N 4.012 123.791 119.950 -0.284 0.000 2.831 33 F HA 0.585 5.112 4.527 -0.001 0.000 0.334 33 F C -0.456 175.218 175.800 -0.210 0.000 1.071 33 F CA -0.359 57.446 58.000 -0.324 0.000 1.172 33 F CB 0.182 38.928 39.000 -0.425 0.000 1.054 33 F HN 0.280 nan 8.300 nan 0.000 0.572 34 V N 1.534 121.076 119.914 -0.620 0.000 3.077 34 V HA 0.595 4.714 4.120 -0.001 0.000 0.299 34 V C -1.588 174.386 176.094 -0.199 0.000 1.276 34 V CA -0.692 61.422 62.300 -0.310 0.000 0.993 34 V CB 2.423 34.078 31.823 -0.280 0.000 1.076 34 V HN 0.424 nan 8.190 nan 0.000 0.434 35 R N 4.317 124.799 120.500 -0.031 0.000 2.698 35 R HA 0.620 4.959 4.340 -0.001 0.000 0.275 35 R C -2.521 173.850 176.300 0.119 0.000 1.001 35 R CA -0.465 55.642 56.100 0.012 0.000 0.896 35 R CB 2.185 32.456 30.300 -0.049 0.000 1.218 35 R HN 0.657 nan 8.270 nan 0.000 0.462 36 F N 2.649 122.578 119.950 -0.034 0.000 2.556 36 F HA 0.442 4.968 4.527 -0.002 0.000 0.314 36 F C -1.489 174.272 175.800 -0.064 0.000 1.106 36 F CA -0.526 57.460 58.000 -0.023 0.000 0.911 36 F CB 2.013 41.016 39.000 0.005 0.000 1.190 36 F HN 0.551 nan 8.300 nan 0.000 0.448 37 D N 2.606 122.570 120.400 -0.728 0.000 2.736 37 D HA 0.172 4.812 4.640 -0.001 0.000 0.243 37 D C 0.318 176.252 176.300 -0.610 0.000 1.304 37 D CA -0.103 53.621 54.000 -0.460 0.000 0.934 37 D CB 2.041 42.691 40.800 -0.249 0.000 1.382 37 D HN 0.511 nan 8.370 nan 0.000 0.571 38 S N 2.379 117.927 115.700 -0.254 0.000 2.447 38 S HA -0.136 4.334 4.470 -0.001 0.000 0.233 38 S C 1.019 175.572 174.600 -0.078 0.000 1.006 38 S CA 0.694 58.855 58.200 -0.065 0.000 0.957 38 S CB 0.073 63.423 63.200 0.251 0.000 0.773 38 S HN 0.382 nan 8.310 nan 0.000 0.507 39 D N 2.247 122.594 120.400 -0.089 0.000 2.363 39 D HA 0.354 4.993 4.640 -0.001 0.000 0.220 39 D C 0.895 177.138 176.300 -0.095 0.000 0.994 39 D CA 0.558 54.518 54.000 -0.067 0.000 0.890 39 D CB -0.236 40.535 40.800 -0.048 0.000 0.906 39 D HN 0.618 nan 8.370 nan 0.000 0.530 40 A N -0.053 122.672 122.820 -0.158 0.000 2.466 40 A HA 0.141 4.461 4.320 -0.001 0.000 0.238 40 A C 1.672 179.194 177.584 -0.103 0.000 1.074 40 A CA 0.115 52.064 52.037 -0.146 0.000 0.774 40 A CB 0.345 19.218 19.000 -0.211 0.000 1.015 40 A HN 0.104 nan 8.150 nan 0.000 0.498 41 T N 0.845 115.352 114.554 -0.078 0.000 2.684 41 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 41 T C 1.191 175.862 174.700 -0.048 0.000 1.036 41 T CA 2.100 64.167 62.100 -0.053 0.000 1.148 41 T CB -0.115 68.726 68.868 -0.046 0.000 0.863 41 T HN 0.833 nan 8.240 nan 0.000 0.436 42 S N 2.972 118.637 115.700 -0.059 0.000 2.426 42 S HA 0.334 4.803 4.470 -0.001 0.000 0.236 42 S C -2.955 171.604 174.600 -0.070 0.000 1.368 42 S CA -1.921 56.252 58.200 -0.044 0.000 1.154 42 S CB 0.515 63.695 63.200 -0.032 0.000 1.037 42 S HN 0.009 nan 8.310 nan 0.000 0.481 43 P HA 0.156 nan 4.420 nan 0.000 0.261 43 P C -0.648 176.636 177.300 -0.027 0.000 1.203 43 P CA 0.250 63.220 63.100 -0.217 0.000 0.767 43 P CB -0.005 31.578 31.700 -0.195 0.000 0.785 44 R N 1.349 121.811 120.500 -0.062 0.000 2.710 44 R HA 0.469 4.808 4.340 -0.001 0.000 0.270 44 R C -0.848 175.630 176.300 0.296 0.000 1.021 44 R CA -1.222 55.003 56.100 0.208 0.000 0.889 44 R CB 1.092 31.453 30.300 0.103 0.000 1.243 44 R HN 0.043 nan 8.270 nan 0.000 0.464 45 K N 2.006 122.672 120.400 0.444 0.000 2.447 45 K HA 0.080 4.399 4.320 -0.001 0.000 0.281 45 K C -0.592 176.180 176.600 0.286 0.000 1.031 45 K CA 0.476 57.017 56.287 0.422 0.000 1.019 45 K CB 0.725 33.502 32.500 0.462 0.000 0.918 45 K HN 0.556 nan 8.250 nan 0.000 0.476 46 E N 4.125 124.417 120.200 0.153 0.000 2.199 46 E HA 0.293 4.643 4.350 -0.001 0.000 0.269 46 E C -2.373 174.214 176.600 -0.022 0.000 0.899 46 E CA -2.181 54.183 56.400 -0.060 0.000 0.772 46 E CB 1.816 31.459 29.700 -0.095 0.000 1.155 46 E HN 0.303 nan 8.360 nan 0.000 0.408 47 P HA 0.107 nan 4.420 nan 0.000 0.271 47 P C -0.180 177.050 177.300 -0.117 0.000 1.216 47 P CA -0.263 62.806 63.100 -0.051 0.000 0.776 47 P CB 0.884 32.474 31.700 -0.184 0.000 0.881 48 R N 0.716 121.137 120.500 -0.132 0.000 2.549 48 R HA 0.511 4.850 4.340 -0.001 0.000 0.361 48 R C 0.137 176.314 176.300 -0.205 0.000 0.969 48 R CA -0.285 55.719 56.100 -0.160 0.000 1.158 48 R CB 0.568 30.773 30.300 -0.159 0.000 1.456 48 R HN 0.535 nan 8.270 nan 0.000 0.540 49 A N 1.053 123.673 122.820 -0.334 0.000 2.498 49 A HA 0.649 4.968 4.320 -0.001 0.000 0.298 49 A C -2.224 175.047 177.584 -0.522 0.000 1.075 49 A CA -1.307 50.443 52.037 -0.478 0.000 0.714 49 A CB 1.941 20.475 19.000 -0.777 0.000 1.299 49 A HN -0.194 nan 8.150 nan 0.000 0.407 50 P HA -0.142 nan 4.420 nan 0.000 0.215 50 P C 1.450 178.677 177.300 -0.122 0.000 1.153 50 P CA 1.721 64.726 63.100 -0.157 0.000 0.853 50 P CB -0.149 31.535 31.700 -0.026 0.000 0.788 51 W N -0.899 120.403 121.300 0.003 0.000 2.525 51 W HA 0.005 4.664 4.660 -0.002 0.000 0.259 51 W C 1.279 177.791 176.519 -0.012 0.000 1.253 51 W CA -0.000 57.339 57.345 -0.011 0.000 1.262 51 W CB -1.394 28.045 29.460 -0.036 0.000 1.122 51 W HN -0.089 nan 8.180 nan 0.000 0.607 52 I N 1.810 122.206 120.570 -0.290 0.000 2.876 52 I HA -0.095 4.074 4.170 -0.001 0.000 0.264 52 I C 2.272 178.484 176.117 0.158 0.000 1.204 52 I CA 1.088 62.310 61.300 -0.130 0.000 1.485 52 I CB -0.358 37.459 38.000 -0.305 0.000 1.103 52 I HN -0.100 nan 8.210 nan 0.000 0.446 53 E N 0.228 120.492 120.200 0.107 0.000 2.209 53 E HA -0.286 4.063 4.350 -0.001 0.000 0.196 53 E C 1.699 178.420 176.600 0.202 0.000 0.993 53 E CA 1.261 57.754 56.400 0.154 0.000 0.819 53 E CB -0.209 29.494 29.700 0.005 0.000 0.745 53 E HN 0.703 nan 8.360 nan 0.000 0.477 54 Q N 1.032 120.918 119.800 0.144 0.000 2.482 54 Q HA 0.010 4.349 4.340 -0.001 0.000 0.209 54 Q C -0.024 176.038 176.000 0.104 0.000 0.961 54 Q CA 0.304 56.179 55.803 0.121 0.000 0.945 54 Q CB 0.144 28.939 28.738 0.095 0.000 1.012 54 Q HN 0.040 nan 8.270 nan 0.000 0.515 55 E N 1.648 121.892 120.200 0.073 0.000 2.373 55 E HA 0.202 4.551 4.350 -0.001 0.000 0.267 55 E C 0.246 176.936 176.600 0.150 0.000 1.032 55 E CA 0.341 56.659 56.400 -0.136 0.000 0.889 55 E CB 0.922 30.041 29.700 -0.968 0.000 0.984 55 E HN 0.372 nan 8.360 nan 0.000 0.425 56 G N 2.332 111.207 108.800 0.124 0.000 2.616 56 G HA2 0.173 4.132 3.960 -0.001 0.000 0.268 56 G HA3 0.173 4.132 3.960 -0.001 0.000 0.268 56 G C -1.634 173.487 174.900 0.368 0.000 1.213 56 G CA -0.970 44.265 45.100 0.226 0.000 0.926 56 G HN 0.274 nan 8.290 nan 0.000 0.523 57 P HA -0.123 nan 4.420 nan 0.000 0.215 57 P C 1.597 179.070 177.300 0.288 0.000 1.153 57 P CA 1.751 65.049 63.100 0.330 0.000 0.853 57 P CB 0.125 31.942 31.700 0.195 0.000 0.788 58 E N -0.983 119.339 120.200 0.202 0.000 2.085 58 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 58 E C 2.066 178.747 176.600 0.135 0.000 0.994 58 E CA 1.267 57.755 56.400 0.147 0.000 0.801 58 E CB -1.893 27.873 29.700 0.110 0.000 0.743 58 E HN 0.299 nan 8.360 nan 0.000 0.453 59 Y N 0.288 120.585 120.300 -0.006 0.000 2.053 59 Y HA -0.265 4.284 4.550 -0.001 0.000 0.277 59 Y C 1.792 177.590 175.900 -0.169 0.000 1.159 59 Y CA 2.159 60.168 58.100 -0.153 0.000 1.125 59 Y CB -0.466 37.787 38.460 -0.344 0.000 0.969 59 Y HN 0.082 nan 8.280 nan 0.000 0.492 60 W N 0.748 122.222 121.300 0.290 0.000 2.402 60 W HA -0.160 4.499 4.660 -0.002 0.000 0.286 60 W C 2.137 178.696 176.519 0.066 0.000 1.221 60 W CA 0.995 58.452 57.345 0.185 0.000 1.257 60 W CB -0.184 29.402 29.460 0.210 0.000 1.120 60 W HN 0.114 nan 8.180 nan 0.000 0.551 61 D N -0.544 120.009 120.400 0.254 0.000 2.162 61 D HA -0.102 4.538 4.640 -0.001 0.000 0.203 61 D C 2.097 178.429 176.300 0.053 0.000 0.967 61 D CA 0.915 55.002 54.000 0.146 0.000 0.840 61 D CB -0.413 40.462 40.800 0.126 0.000 0.972 61 D HN 0.144 nan 8.370 nan 0.000 0.482 62 R N 0.924 121.421 120.500 -0.005 0.000 2.075 62 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 62 R C 1.840 178.069 176.300 -0.118 0.000 1.126 62 R CA 0.954 57.015 56.100 -0.064 0.000 0.963 62 R CB 0.174 30.423 30.300 -0.084 0.000 0.858 62 R HN 0.036 nan 8.270 nan 0.000 0.435 63 E N -0.187 119.894 120.200 -0.197 0.000 2.051 63 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 63 E C 1.933 178.483 176.600 -0.084 0.000 0.991 63 E CA 1.697 57.973 56.400 -0.206 0.000 0.799 63 E CB -0.342 29.157 29.700 -0.335 0.000 0.748 63 E HN 0.338 nan 8.360 nan 0.000 0.449 64 T N 1.288 115.861 114.554 0.032 0.000 2.746 64 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 64 T C 1.877 176.558 174.700 -0.032 0.000 1.039 64 T CA 1.609 63.759 62.100 0.083 0.000 1.142 64 T CB -0.146 68.838 68.868 0.194 0.000 0.866 64 T HN 0.035 nan 8.240 nan 0.000 0.444 65 Q N 0.835 120.616 119.800 -0.032 0.000 2.084 65 Q HA 0.011 4.350 4.340 -0.001 0.000 0.202 65 Q C 2.075 177.997 176.000 -0.130 0.000 0.978 65 Q CA 1.404 57.171 55.803 -0.060 0.000 0.844 65 Q CB -0.695 28.022 28.738 -0.036 0.000 0.898 65 Q HN 0.578 nan 8.270 nan 0.000 0.426 66 I N -0.337 120.143 120.570 -0.150 0.000 2.118 66 I HA -0.355 3.815 4.170 -0.001 0.000 0.241 66 I C 2.127 178.074 176.117 -0.283 0.000 1.070 66 I CA 1.619 62.811 61.300 -0.180 0.000 1.327 66 I CB -0.351 37.551 38.000 -0.164 0.000 1.034 66 I HN 0.129 nan 8.210 nan 0.000 0.405 67 S N 0.258 115.707 115.700 -0.419 0.000 2.383 67 S HA -0.142 4.328 4.470 -0.001 0.000 0.227 67 S C 1.895 176.019 174.600 -0.793 0.000 1.026 67 S CA 1.051 58.795 58.200 -0.759 0.000 0.981 67 S CB -0.154 62.208 63.200 -1.397 0.000 0.818 67 S HN 0.366 nan 8.310 nan 0.000 0.472 68 K N 0.776 120.883 120.400 -0.489 0.000 2.057 68 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 68 K C 2.271 178.770 176.600 -0.169 0.000 1.049 68 K CA 1.550 57.741 56.287 -0.161 0.000 0.931 68 K CB -0.531 31.969 32.500 -0.001 0.000 0.714 68 K HN 0.284 nan 8.250 nan 0.000 0.440 69 T N 1.288 115.730 114.554 -0.187 0.000 2.746 69 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 69 T C 1.545 176.110 174.700 -0.225 0.000 1.039 69 T CA 1.519 63.523 62.100 -0.160 0.000 1.142 69 T CB -0.345 68.448 68.868 -0.125 0.000 0.866 69 T HN 0.341 nan 8.240 nan 0.000 0.444 70 N N 0.288 118.769 118.700 -0.364 0.000 2.223 70 N HA -0.095 4.644 4.740 -0.001 0.000 0.185 70 N C 1.881 176.867 175.510 -0.873 0.000 1.016 70 N CA 1.320 54.040 53.050 -0.550 0.000 0.863 70 N CB -0.138 37.846 38.487 -0.839 0.000 0.983 70 N HN 0.289 nan 8.380 nan 0.000 0.429 71 T N 0.976 115.039 114.554 -0.818 0.000 2.684 71 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 71 T C 1.756 176.359 174.700 -0.161 0.000 1.036 71 T CA 1.085 62.932 62.100 -0.421 0.000 1.148 71 T CB -0.148 68.728 68.868 0.015 0.000 0.863 71 T HN 0.242 nan 8.240 nan 0.000 0.436 72 Q N 0.608 120.332 119.800 -0.128 0.000 2.049 72 Q HA -0.012 4.327 4.340 -0.001 0.000 0.198 72 Q C 2.693 178.654 176.000 -0.064 0.000 0.971 72 Q CA 1.318 57.084 55.803 -0.063 0.000 0.833 72 Q CB -1.170 27.536 28.738 -0.054 0.000 0.896 72 Q HN 0.475 nan 8.270 nan 0.000 0.434 73 T N 0.751 115.251 114.554 -0.089 0.000 2.720 73 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 73 T C 1.609 176.229 174.700 -0.133 0.000 1.037 73 T CA 1.337 63.377 62.100 -0.100 0.000 1.144 73 T CB -0.349 68.464 68.868 -0.091 0.000 0.864 73 T HN 0.249 nan 8.240 nan 0.000 0.444 74 Y N 1.212 121.428 120.300 -0.141 0.000 2.373 74 Y HA 0.077 4.626 4.550 -0.002 0.000 0.293 74 Y C 2.556 178.470 175.900 0.023 0.000 1.129 74 Y CA 0.474 58.562 58.100 -0.020 0.000 1.226 74 Y CB -0.177 38.303 38.460 0.032 0.000 1.000 74 Y HN 0.076 nan 8.280 nan 0.000 0.549 75 R N -0.007 120.557 120.500 0.107 0.000 2.081 75 R HA -0.200 4.139 4.340 -0.001 0.000 0.235 75 R C 2.177 178.481 176.300 0.008 0.000 1.131 75 R CA 1.697 57.840 56.100 0.071 0.000 0.960 75 R CB -0.311 30.020 30.300 0.053 0.000 0.856 75 R HN 0.419 nan 8.270 nan 0.000 0.436 76 E N 1.048 121.225 120.200 -0.039 0.000 2.077 76 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 76 E C 1.436 177.955 176.600 -0.136 0.000 0.989 76 E CA 1.301 57.651 56.400 -0.082 0.000 0.800 76 E CB -0.024 29.622 29.700 -0.090 0.000 0.746 76 E HN 0.411 nan 8.360 nan 0.000 0.452 77 N N 0.142 118.740 118.700 -0.170 0.000 2.149 77 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 77 N C 2.037 177.424 175.510 -0.205 0.000 1.019 77 N CA 0.942 53.847 53.050 -0.242 0.000 0.857 77 N CB -0.048 38.242 38.487 -0.328 0.000 0.997 77 N HN 0.158 nan 8.380 nan 0.000 0.426 78 L N 0.914 122.099 121.223 -0.063 0.000 2.056 78 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 78 L C 2.485 179.318 176.870 -0.062 0.000 1.078 78 L CA 1.053 55.899 54.840 0.010 0.000 0.749 78 L CB -0.289 41.850 42.059 0.133 0.000 0.901 78 L HN 0.147 nan 8.230 nan 0.000 0.433 79 R N -0.666 119.791 120.500 -0.071 0.000 2.083 79 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 79 R C 2.249 178.432 176.300 -0.195 0.000 1.137 79 R CA 1.991 58.036 56.100 -0.093 0.000 0.951 79 R CB -0.798 29.458 30.300 -0.072 0.000 0.851 79 R HN 0.357 nan 8.270 nan 0.000 0.434 80 T N 0.896 115.270 114.554 -0.300 0.000 2.746 80 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 80 T C 1.938 176.172 174.700 -0.777 0.000 1.039 80 T CA 1.407 63.186 62.100 -0.535 0.000 1.142 80 T CB -0.231 68.276 68.868 -0.602 0.000 0.866 80 T HN 0.393 nan 8.240 nan 0.000 0.444 81 A N 1.212 123.647 122.820 -0.642 0.000 1.972 81 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 81 A C 2.290 179.691 177.584 -0.305 0.000 1.169 81 A CA 1.121 52.774 52.037 -0.641 0.000 0.635 81 A CB -0.846 17.558 19.000 -0.993 0.000 0.810 81 A HN 0.482 nan 8.150 nan 0.000 0.446 82 L N -1.105 120.000 121.223 -0.198 0.000 2.012 82 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 82 L C 2.901 179.749 176.870 -0.037 0.000 1.073 82 L CA 1.708 56.508 54.840 -0.066 0.000 0.748 82 L CB -0.512 41.528 42.059 -0.032 0.000 0.891 82 L HN 0.374 nan 8.230 nan 0.000 0.431 83 R N -1.197 119.242 120.500 -0.102 0.000 2.081 83 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 83 R C 2.327 178.655 176.300 0.046 0.000 1.131 83 R CA 1.260 57.338 56.100 -0.036 0.000 0.960 83 R CB -0.356 29.910 30.300 -0.056 0.000 0.856 83 R HN 0.265 nan 8.270 nan 0.000 0.436 84 Y N -0.759 119.409 120.300 -0.220 0.000 2.274 84 Y HA -0.164 4.385 4.550 -0.002 0.000 0.290 84 Y C 1.294 176.900 175.900 -0.489 0.000 1.145 84 Y CA 0.582 58.447 58.100 -0.393 0.000 1.203 84 Y CB -0.453 37.662 38.460 -0.574 0.000 0.984 84 Y HN 0.121 nan 8.280 nan 0.000 0.533 85 Y N -0.135 120.216 120.300 0.085 0.000 2.555 85 Y HA 0.173 4.724 4.550 0.002 0.000 0.259 85 Y C 0.306 176.235 175.900 0.047 0.000 1.179 85 Y CA -0.531 57.608 58.100 0.066 0.000 1.230 85 Y CB -0.118 38.393 38.460 0.084 0.000 1.146 85 Y HN 0.032 nan 8.280 nan 0.000 0.526 86 N N 1.415 120.188 118.700 0.121 0.000 2.740 86 N HA -0.221 4.518 4.740 -0.001 0.000 0.248 86 N C -0.751 174.819 175.510 0.099 0.000 1.062 86 N CA 0.804 53.907 53.050 0.087 0.000 0.704 86 N CB -1.329 37.203 38.487 0.075 0.000 0.968 86 N HN 0.562 nan 8.380 nan 0.000 0.547 87 Q N 0.023 119.884 119.800 0.101 0.000 2.226 87 Q HA 0.494 4.833 4.340 -0.001 0.000 0.256 87 Q C 0.535 176.591 176.000 0.094 0.000 0.962 87 Q CA -0.642 55.224 55.803 0.105 0.000 0.887 87 Q CB 1.401 30.186 28.738 0.078 0.000 1.282 87 Q HN 0.376 nan 8.270 nan 0.000 0.449 88 S N 0.473 116.240 115.700 0.113 0.000 2.632 88 S HA 0.107 4.576 4.470 -0.001 0.000 0.267 88 S C 0.402 175.072 174.600 0.117 0.000 1.276 88 S CA -0.553 57.704 58.200 0.094 0.000 0.998 88 S CB 0.788 64.036 63.200 0.079 0.000 0.953 88 S HN 0.658 nan 8.310 nan 0.000 0.547 89 E N 0.517 120.768 120.200 0.085 0.000 2.494 89 E HA 0.115 4.465 4.350 -0.001 0.000 0.193 89 E C 1.362 178.012 176.600 0.084 0.000 1.074 89 E CA 0.391 56.843 56.400 0.087 0.000 0.867 89 E CB -0.128 29.606 29.700 0.056 0.000 0.924 89 E HN 0.753 nan 8.360 nan 0.000 0.502 90 A N 1.053 123.921 122.820 0.080 0.000 2.220 90 A HA 0.238 4.558 4.320 -0.001 0.000 0.211 90 A C 1.215 178.818 177.584 0.031 0.000 1.176 90 A CA 0.285 52.352 52.037 0.050 0.000 0.834 90 A CB 0.370 19.393 19.000 0.039 0.000 0.868 90 A HN 0.202 nan 8.150 nan 0.000 0.488 91 G N -0.627 108.203 108.800 0.049 0.000 2.437 91 G HA2 0.435 4.395 3.960 -0.001 0.000 0.319 91 G HA3 0.435 4.395 3.960 -0.001 0.000 0.319 91 G C -0.258 174.531 174.900 -0.185 0.000 1.158 91 G CA 0.066 45.115 45.100 -0.085 0.000 0.899 91 G HN 0.186 nan 8.290 nan 0.000 0.502 92 S N 0.008 115.516 115.700 -0.320 0.000 2.499 92 S HA 0.554 5.023 4.470 -0.001 0.000 0.279 92 S C -0.507 173.764 174.600 -0.548 0.000 1.219 92 S CA -0.717 57.327 58.200 -0.260 0.000 1.062 92 S CB 0.186 63.298 63.200 -0.146 0.000 0.978 92 S HN 0.578 nan 8.310 nan 0.000 0.489 93 H N 2.822 121.890 119.070 -0.004 0.000 2.946 93 H HA 0.558 5.114 4.556 -0.000 0.000 0.365 93 H C -0.883 174.432 175.328 -0.020 0.000 1.197 93 H CA -0.668 55.334 56.048 -0.077 0.000 1.131 93 H CB 1.529 31.264 29.762 -0.045 0.000 1.849 93 H HN 0.518 nan 8.280 nan 0.000 0.555 94 I N 2.277 122.870 120.570 0.037 0.000 2.534 94 I HA 0.277 4.446 4.170 -0.001 0.000 0.288 94 I C -0.435 175.788 176.117 0.176 0.000 1.077 94 I CA -0.426 60.934 61.300 0.100 0.000 1.051 94 I CB 2.279 40.306 38.000 0.046 0.000 1.234 94 I HN 0.218 nan 8.210 nan 0.000 0.425 95 I N 5.760 126.522 120.570 0.320 0.000 2.354 95 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 95 I C -0.372 175.974 176.117 0.382 0.000 0.989 95 I CA -0.363 61.185 61.300 0.413 0.000 1.188 95 I CB 1.535 39.840 38.000 0.508 0.000 1.342 95 I HN 0.520 nan 8.210 nan 0.000 0.457 96 Q N 5.825 125.837 119.800 0.353 0.000 2.345 96 Q HA 0.619 4.958 4.340 -0.001 0.000 0.268 96 Q C -0.787 175.390 176.000 0.296 0.000 1.054 96 Q CA -0.901 55.082 55.803 0.300 0.000 0.835 96 Q CB 3.144 32.019 28.738 0.228 0.000 1.339 96 Q HN 0.463 nan 8.270 nan 0.000 0.447 97 R N 2.622 123.230 120.500 0.179 0.000 2.628 97 R HA 0.597 4.937 4.340 -0.001 0.000 0.288 97 R C -1.546 174.691 176.300 -0.104 0.000 0.980 97 R CA -0.497 55.534 56.100 -0.115 0.000 0.891 97 R CB 1.340 31.413 30.300 -0.378 0.000 1.188 97 R HN 0.753 nan 8.270 nan 0.000 0.450 98 M N 3.418 122.934 119.600 -0.140 0.000 2.263 98 M HA 0.468 4.947 4.480 -0.001 0.000 0.295 98 M C -1.619 174.613 176.300 -0.114 0.000 1.028 98 M CA -1.036 54.113 55.300 -0.251 0.000 0.921 98 M CB 1.983 34.416 32.600 -0.278 0.000 1.601 98 M HN 0.643 nan 8.290 nan 0.000 0.440 99 Y N 0.242 120.371 120.300 -0.284 0.000 2.597 99 Y HA 0.985 5.534 4.550 -0.002 0.000 0.340 99 Y C -0.452 175.479 175.900 0.053 0.000 1.097 99 Y CA -0.226 57.839 58.100 -0.058 0.000 1.037 99 Y CB 1.742 40.175 38.460 -0.044 0.000 1.305 99 Y HN 1.179 nan 8.280 nan 0.000 0.463 100 G N -0.292 108.636 108.800 0.212 0.000 2.352 100 G HA2 0.399 4.358 3.960 -0.001 0.000 0.283 100 G HA3 0.399 4.358 3.960 -0.001 0.000 0.283 100 G C -1.647 173.434 174.900 0.303 0.000 1.308 100 G CA -0.469 44.736 45.100 0.175 0.000 0.892 100 G HN 1.618 nan 8.290 nan 0.000 0.504 101 c N -0.863 117.863 118.600 0.210 0.000 2.797 101 c HA 0.870 5.440 4.570 -0.001 0.000 0.306 101 c C -1.206 172.993 174.090 0.181 0.000 1.207 101 c CA -1.276 55.168 56.329 0.193 0.000 1.507 101 c CB 1.597 44.148 42.510 0.069 0.000 2.028 101 c HN 0.708 nan 8.230 nan 0.000 0.475 102 D N 1.385 121.904 120.400 0.198 0.000 2.192 102 D HA 0.637 5.277 4.640 -0.001 0.000 0.246 102 D C -0.054 176.292 176.300 0.076 0.000 1.042 102 D CA -0.037 54.049 54.000 0.144 0.000 0.847 102 D CB 2.041 42.947 40.800 0.176 0.000 1.186 102 D HN 0.893 nan 8.370 nan 0.000 0.461 103 V N -1.090 118.864 119.914 0.067 0.000 2.914 103 V HA 0.973 5.092 4.120 -0.001 0.000 0.314 103 V C 0.415 176.532 176.094 0.038 0.000 1.084 103 V CA -0.819 61.507 62.300 0.043 0.000 0.963 103 V CB 1.666 33.511 31.823 0.037 0.000 1.025 103 V HN 0.476 nan 8.190 nan 0.000 0.432 104 G N 1.468 110.279 108.800 0.018 0.000 2.535 104 G HA2 0.596 4.555 3.960 -0.001 0.000 0.303 104 G HA3 0.596 4.555 3.960 -0.001 0.000 0.303 104 G C -1.815 173.098 174.900 0.021 0.000 1.237 104 G CA -1.366 43.737 45.100 0.004 0.000 0.986 104 G HN 0.620 nan 8.290 nan 0.000 0.494 105 P HA -0.116 nan 4.420 nan 0.000 0.217 105 P C 1.131 178.444 177.300 0.022 0.000 1.151 105 P CA 1.554 64.666 63.100 0.021 0.000 0.849 105 P CB 0.142 31.842 31.700 -0.000 0.000 0.787 106 D N -2.274 118.130 120.400 0.007 0.000 2.349 106 D HA 0.052 4.691 4.640 -0.001 0.000 0.224 106 D C 1.360 177.657 176.300 -0.004 0.000 1.029 106 D CA 0.820 54.820 54.000 -0.001 0.000 0.879 106 D CB -0.817 39.978 40.800 -0.007 0.000 0.906 106 D HN 0.249 nan 8.370 nan 0.000 0.528 107 G N 0.851 109.654 108.800 0.005 0.000 2.143 107 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.249 107 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.249 107 G C 0.166 175.056 174.900 -0.016 0.000 0.981 107 G CA -0.215 44.881 45.100 -0.007 0.000 0.665 107 G HN 0.399 nan 8.290 nan 0.000 0.528 108 R N -0.603 119.890 120.500 -0.012 0.000 2.404 108 R HA 0.518 4.857 4.340 -0.001 0.000 0.291 108 R C 0.451 176.741 176.300 -0.016 0.000 1.025 108 R CA -0.991 55.098 56.100 -0.019 0.000 0.991 108 R CB 1.151 31.440 30.300 -0.019 0.000 1.053 108 R HN 0.220 nan 8.270 nan 0.000 0.479 109 L N 3.692 124.901 121.223 -0.024 0.000 2.660 109 L HA -0.118 4.222 4.340 -0.001 0.000 0.272 109 L C 0.386 177.243 176.870 -0.021 0.000 1.194 109 L CA 0.527 55.354 54.840 -0.022 0.000 0.945 109 L CB 0.299 42.337 42.059 -0.036 0.000 1.212 109 L HN 0.625 nan 8.230 nan 0.000 0.490 110 L N 4.989 126.206 121.223 -0.010 0.000 2.130 110 L HA 0.246 4.585 4.340 -0.001 0.000 0.200 110 L C 0.930 177.775 176.870 -0.041 0.000 1.075 110 L CA 1.158 55.989 54.840 -0.015 0.000 0.768 110 L CB -0.625 41.437 42.059 0.005 0.000 0.933 110 L HN 0.878 nan 8.230 nan 0.000 0.451 111 R N -2.074 118.397 120.500 -0.047 0.000 2.664 111 R HA 0.605 4.945 4.340 -0.001 0.000 0.266 111 R C -0.726 175.470 176.300 -0.172 0.000 1.046 111 R CA -0.470 55.540 56.100 -0.150 0.000 0.885 111 R CB 0.602 30.754 30.300 -0.248 0.000 1.254 111 R HN -0.056 nan 8.270 nan 0.000 0.465 112 G N 0.812 109.465 108.800 -0.246 0.000 2.441 112 G HA2 0.687 4.646 3.960 -0.001 0.000 0.334 112 G HA3 0.687 4.646 3.960 -0.001 0.000 0.334 112 G C -1.676 173.034 174.900 -0.316 0.000 1.161 112 G CA -0.711 44.316 45.100 -0.121 0.000 0.935 112 G HN 0.387 nan 8.290 nan 0.000 0.488 113 Y N -0.646 119.710 120.300 0.093 0.000 2.504 113 Y HA 0.538 5.087 4.550 -0.001 0.000 0.344 113 Y C -0.880 175.119 175.900 0.165 0.000 1.023 113 Y CA -1.120 57.040 58.100 0.100 0.000 1.020 113 Y CB 3.176 41.677 38.460 0.070 0.000 1.282 113 Y HN 0.488 nan 8.280 nan 0.000 0.454 114 D N 1.971 122.565 120.400 0.323 0.000 2.318 114 D HA 0.222 4.861 4.640 -0.001 0.000 0.233 114 D C -1.527 174.982 176.300 0.350 0.000 1.348 114 D CA -0.357 53.823 54.000 0.300 0.000 0.983 114 D CB 0.732 41.710 40.800 0.297 0.000 1.416 114 D HN 0.635 nan 8.370 nan 0.000 0.558 115 Q N 1.881 121.804 119.800 0.205 0.000 2.342 115 Q HA 0.573 4.912 4.340 -0.001 0.000 0.267 115 Q C -1.071 174.999 176.000 0.118 0.000 1.038 115 Q CA -0.878 55.086 55.803 0.269 0.000 0.832 115 Q CB 2.524 31.395 28.738 0.222 0.000 1.323 115 Q HN 0.361 nan 8.270 nan 0.000 0.448 116 Y N -0.151 120.362 120.300 0.356 0.000 2.536 116 Y HA 0.769 5.318 4.550 -0.002 0.000 0.347 116 Y C -0.366 175.753 175.900 0.364 0.000 1.000 116 Y CA -0.941 57.382 58.100 0.373 0.000 1.051 116 Y CB 2.220 40.954 38.460 0.456 0.000 1.259 116 Y HN 0.687 nan 8.280 nan 0.000 0.468 117 A N 1.527 124.640 122.820 0.489 0.000 2.454 117 A HA 0.748 5.068 4.320 -0.001 0.000 0.302 117 A C -2.492 175.325 177.584 0.388 0.000 1.079 117 A CA -0.730 51.545 52.037 0.396 0.000 0.731 117 A CB 1.440 20.603 19.000 0.271 0.000 1.299 117 A HN 0.646 nan 8.150 nan 0.000 0.413 118 Y N 1.006 121.413 120.300 0.178 0.000 2.373 118 Y HA 0.440 4.992 4.550 0.002 0.000 0.336 118 Y C -0.344 175.589 175.900 0.054 0.000 0.979 118 Y CA -0.901 57.238 58.100 0.066 0.000 1.080 118 Y CB 1.297 39.732 38.460 -0.041 0.000 1.190 118 Y HN 0.881 nan 8.280 nan 0.000 0.446 119 D N 4.478 124.637 120.400 -0.402 0.000 2.701 119 D HA -0.188 4.451 4.640 -0.001 0.000 0.235 119 D C 1.188 177.434 176.300 -0.090 0.000 1.155 119 D CA 2.031 55.851 54.000 -0.301 0.000 0.649 119 D CB -1.136 39.403 40.800 -0.435 0.000 1.050 119 D HN 1.283 nan 8.370 nan 0.000 0.425 120 G N -0.818 107.982 108.800 -0.000 0.000 2.162 120 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.260 120 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.260 120 G C 0.255 175.198 174.900 0.071 0.000 0.976 120 G CA 0.792 45.916 45.100 0.041 0.000 0.655 120 G HN 0.503 nan 8.290 nan 0.000 0.533 121 K N 0.740 121.199 120.400 0.098 0.000 2.259 121 K HA 0.414 4.733 4.320 -0.001 0.000 0.252 121 K C -0.641 176.084 176.600 0.208 0.000 0.936 121 K CA -1.087 55.277 56.287 0.128 0.000 0.810 121 K CB 1.309 33.874 32.500 0.109 0.000 1.143 121 K HN 0.060 nan 8.250 nan 0.000 0.427 122 D N 1.632 122.151 120.400 0.199 0.000 2.525 122 D HA -0.114 4.525 4.640 -0.001 0.000 0.235 122 D C 0.017 176.506 176.300 0.314 0.000 1.137 122 D CA 0.816 54.964 54.000 0.246 0.000 0.868 122 D CB 0.506 41.417 40.800 0.186 0.000 1.180 122 D HN 0.522 nan 8.370 nan 0.000 0.465 123 Y N 2.479 122.917 120.300 0.229 0.000 2.808 123 Y HA 0.380 4.928 4.550 -0.002 0.000 0.244 123 Y C 0.102 176.089 175.900 0.145 0.000 1.033 123 Y CA 0.033 58.257 58.100 0.205 0.000 1.415 123 Y CB 0.667 39.273 38.460 0.242 0.000 1.420 123 Y HN 0.409 nan 8.280 nan 0.000 0.484 124 I N 0.845 121.544 120.570 0.214 0.000 2.827 124 I HA 0.669 4.838 4.170 -0.001 0.000 0.298 124 I C -1.823 174.586 176.117 0.486 0.000 1.235 124 I CA -1.043 60.342 61.300 0.141 0.000 1.021 124 I CB 2.090 39.971 38.000 -0.198 0.000 1.259 124 I HN 0.215 nan 8.210 nan 0.000 0.427 125 A N 6.155 129.281 122.820 0.510 0.000 2.486 125 A HA 0.620 4.939 4.320 -0.001 0.000 0.300 125 A C -1.606 176.316 177.584 0.564 0.000 1.048 125 A CA -0.542 51.831 52.037 0.559 0.000 0.696 125 A CB 1.635 20.847 19.000 0.354 0.000 1.278 125 A HN 0.639 nan 8.150 nan 0.000 0.405 126 L N 2.217 123.691 121.223 0.418 0.000 2.462 126 L HA 0.194 4.533 4.340 -0.001 0.000 0.272 126 L C 0.135 176.959 176.870 -0.077 0.000 1.166 126 L CA 0.191 54.934 54.840 -0.161 0.000 0.880 126 L CB -0.107 41.773 42.059 -0.297 0.000 1.142 126 L HN 0.705 nan 8.230 nan 0.000 0.473 127 N N 3.261 121.865 118.700 -0.159 0.000 2.399 127 N HA -0.023 4.716 4.740 -0.001 0.000 0.250 127 N C 0.767 176.197 175.510 -0.134 0.000 1.272 127 N CA -0.095 52.897 53.050 -0.096 0.000 0.928 127 N CB 0.511 38.946 38.487 -0.086 0.000 1.158 127 N HN 0.700 nan 8.380 nan 0.000 0.463 128 E N 0.249 120.382 120.200 -0.112 0.000 2.209 128 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 128 E C 0.307 176.829 176.600 -0.130 0.000 0.993 128 E CA 1.187 57.502 56.400 -0.143 0.000 0.819 128 E CB 0.078 29.706 29.700 -0.120 0.000 0.745 128 E HN 0.570 nan 8.360 nan 0.000 0.477 129 D N 0.187 120.519 120.400 -0.114 0.000 2.350 129 D HA -0.197 4.443 4.640 -0.001 0.000 0.216 129 D C 1.082 177.308 176.300 -0.124 0.000 0.968 129 D CA 0.536 54.474 54.000 -0.105 0.000 0.894 129 D CB -0.404 40.343 40.800 -0.088 0.000 0.909 129 D HN 0.381 nan 8.370 nan 0.000 0.520 130 L N -0.473 120.651 121.223 -0.165 0.000 4.001 130 L HA -0.275 4.064 4.340 -0.001 0.000 0.413 130 L C 0.798 177.544 176.870 -0.206 0.000 1.185 130 L CA 0.715 55.444 54.840 -0.185 0.000 0.963 130 L CB -2.573 39.416 42.059 -0.117 0.000 1.976 130 L HN 0.424 nan 8.230 nan 0.000 0.939 131 S N -3.543 112.018 115.700 -0.232 0.000 2.648 131 S HA 0.245 4.714 4.470 -0.001 0.000 0.270 131 S C 0.392 174.849 174.600 -0.239 0.000 1.080 131 S CA 0.294 58.380 58.200 -0.191 0.000 1.159 131 S CB 0.948 64.088 63.200 -0.100 0.000 1.091 131 S HN 0.476 nan 8.310 nan 0.000 0.605 132 S N -0.252 115.261 115.700 -0.312 0.000 2.632 132 S HA 0.830 5.299 4.470 -0.001 0.000 0.289 132 S C -1.579 172.774 174.600 -0.411 0.000 1.115 132 S CA -0.918 57.129 58.200 -0.255 0.000 0.889 132 S CB 0.734 63.887 63.200 -0.077 0.000 1.116 132 S HN 0.455 nan 8.310 nan 0.000 0.486 133 W N 0.319 121.660 121.300 0.069 0.000 2.689 133 W HA 0.590 5.248 4.660 -0.002 0.000 0.340 133 W C -0.440 176.104 176.519 0.042 0.000 1.060 133 W CA -0.584 56.812 57.345 0.084 0.000 1.218 133 W CB 1.982 31.502 29.460 0.101 0.000 1.410 133 W HN 0.563 nan 8.180 nan 0.000 0.528 134 T N 2.563 117.296 114.554 0.298 0.000 2.772 134 T HA 0.622 4.971 4.350 -0.001 0.000 0.288 134 T C -0.235 174.546 174.700 0.136 0.000 0.994 134 T CA -0.445 61.758 62.100 0.171 0.000 0.951 134 T CB 0.695 69.641 68.868 0.129 0.000 0.933 134 T HN 0.486 nan 8.240 nan 0.000 0.447 135 A N 2.172 125.011 122.820 0.032 0.000 2.301 135 A HA 0.752 5.072 4.320 -0.001 0.000 0.312 135 A C 1.267 178.807 177.584 -0.072 0.000 1.182 135 A CA -0.637 51.337 52.037 -0.104 0.000 0.826 135 A CB 0.589 19.469 19.000 -0.200 0.000 1.134 135 A HN 0.939 nan 8.150 nan 0.000 0.501 136 A N 1.891 124.661 122.820 -0.083 0.000 2.123 136 A HA 0.368 4.688 4.320 -0.001 0.000 0.214 136 A C 0.526 178.108 177.584 -0.004 0.000 1.152 136 A CA 1.531 53.566 52.037 -0.002 0.000 0.728 136 A CB -0.358 18.681 19.000 0.064 0.000 0.814 136 A HN 0.969 nan 8.150 nan 0.000 0.464 137 D N -4.890 115.475 120.400 -0.058 0.000 2.768 137 D HA 0.204 4.843 4.640 -0.001 0.000 0.327 137 D C 0.564 176.797 176.300 -0.112 0.000 1.302 137 D CA 0.278 54.262 54.000 -0.026 0.000 0.897 137 D CB -0.193 40.663 40.800 0.095 0.000 1.420 137 D HN -0.047 nan 8.370 nan 0.000 0.494 138 T N -3.191 111.302 114.554 -0.102 0.000 2.962 138 T HA 0.084 4.433 4.350 -0.001 0.000 0.270 138 T C 1.766 176.291 174.700 -0.291 0.000 1.088 138 T CA 1.240 63.237 62.100 -0.171 0.000 1.127 138 T CB -0.498 68.290 68.868 -0.132 0.000 0.883 138 T HN 0.572 nan 8.240 nan 0.000 0.493 139 A N 1.860 124.487 122.820 -0.323 0.000 1.872 139 A HA 0.485 4.805 4.320 -0.001 0.000 0.214 139 A C 2.813 180.124 177.584 -0.455 0.000 1.187 139 A CA 1.401 53.136 52.037 -0.502 0.000 0.614 139 A CB -1.364 17.253 19.000 -0.638 0.000 0.826 139 A HN 0.694 nan 8.150 nan 0.000 0.442 140 A N -0.568 121.954 122.820 -0.498 0.000 2.019 140 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 140 A C 2.044 179.273 177.584 -0.592 0.000 1.164 140 A CA 1.619 53.109 52.037 -0.912 0.000 0.644 140 A CB -0.557 17.753 19.000 -1.150 0.000 0.805 140 A HN 0.668 nan 8.150 nan 0.000 0.449 141 Q N -0.520 119.031 119.800 -0.414 0.000 2.170 141 Q HA -0.130 4.210 4.340 -0.001 0.000 0.203 141 Q C 1.861 177.647 176.000 -0.357 0.000 0.976 141 Q CA 1.191 56.800 55.803 -0.323 0.000 0.858 141 Q CB -0.261 28.340 28.738 -0.229 0.000 0.907 141 Q HN 0.623 nan 8.270 nan 0.000 0.433 142 I N 0.403 120.709 120.570 -0.441 0.000 2.179 142 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 142 I C 2.092 177.955 176.117 -0.423 0.000 1.088 142 I CA 1.523 62.549 61.300 -0.457 0.000 1.357 142 I CB -1.390 36.172 38.000 -0.730 0.000 1.051 142 I HN 0.217 nan 8.210 nan 0.000 0.409 143 T N 0.520 114.782 114.554 -0.487 0.000 2.746 143 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 143 T C 1.856 176.003 174.700 -0.921 0.000 1.039 143 T CA 1.650 63.319 62.100 -0.717 0.000 1.142 143 T CB -0.292 68.080 68.868 -0.828 0.000 0.866 143 T HN 0.400 nan 8.240 nan 0.000 0.444 144 Q N 0.900 120.265 119.800 -0.724 0.000 2.077 144 Q HA -0.177 4.162 4.340 -0.001 0.000 0.206 144 Q C 2.456 178.279 176.000 -0.294 0.000 0.989 144 Q CA 1.494 56.970 55.803 -0.544 0.000 0.853 144 Q CB -0.082 28.471 28.738 -0.308 0.000 0.907 144 Q HN 0.420 nan 8.270 nan 0.000 0.418 145 R N 0.033 120.391 120.500 -0.238 0.000 2.081 145 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 145 R C 2.414 178.661 176.300 -0.090 0.000 1.131 145 R CA 1.749 57.773 56.100 -0.128 0.000 0.960 145 R CB -0.057 30.165 30.300 -0.129 0.000 0.856 145 R HN 0.253 nan 8.270 nan 0.000 0.436 146 K N -0.692 119.622 120.400 -0.143 0.000 2.057 146 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 146 K C 1.810 178.486 176.600 0.127 0.000 1.049 146 K CA 1.322 57.587 56.287 -0.037 0.000 0.931 146 K CB -0.065 32.392 32.500 -0.072 0.000 0.714 146 K HN 0.237 nan 8.250 nan 0.000 0.440 147 W N 1.599 122.778 121.300 -0.202 0.000 2.476 147 W HA 0.022 4.681 4.660 -0.002 0.000 0.281 147 W C 1.758 178.264 176.519 -0.022 0.000 1.230 147 W CA 0.199 57.425 57.345 -0.198 0.000 1.287 147 W CB -0.661 28.479 29.460 -0.535 0.000 1.108 147 W HN 0.185 nan 8.180 nan 0.000 0.567 148 E N 0.350 120.677 120.200 0.211 0.000 2.058 148 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 148 E C 2.352 179.035 176.600 0.140 0.000 0.997 148 E CA 1.753 58.281 56.400 0.213 0.000 0.801 148 E CB -0.462 29.331 29.700 0.155 0.000 0.746 148 E HN 0.089 nan 8.360 nan 0.000 0.450 149 A N 1.073 123.948 122.820 0.092 0.000 1.940 149 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 149 A C 2.190 179.815 177.584 0.068 0.000 1.176 149 A CA 1.774 53.849 52.037 0.063 0.000 0.631 149 A CB -0.394 18.628 19.000 0.037 0.000 0.814 149 A HN 0.283 nan 8.150 nan 0.000 0.446 150 A N -1.837 121.036 122.820 0.088 0.000 2.345 150 A HA 0.345 4.664 4.320 -0.001 0.000 0.225 150 A C 0.833 178.456 177.584 0.065 0.000 1.243 150 A CA -0.023 52.052 52.037 0.063 0.000 0.875 150 A CB -0.104 18.927 19.000 0.051 0.000 0.929 150 A HN 0.363 nan 8.150 nan 0.000 0.502 151 R N -1.024 119.538 120.500 0.104 0.000 3.264 151 R HA -0.151 4.188 4.340 -0.001 0.000 0.251 151 R C 0.661 177.026 176.300 0.108 0.000 0.971 151 R CA 0.720 56.888 56.100 0.112 0.000 0.658 151 R CB -2.630 27.710 30.300 0.068 0.000 1.095 151 R HN 0.355 nan 8.270 nan 0.000 0.443 152 V N -0.240 119.766 119.914 0.152 0.000 2.453 152 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 152 V C 2.610 178.834 176.094 0.218 0.000 1.048 152 V CA 2.235 64.588 62.300 0.090 0.000 1.049 152 V CB -0.358 31.383 31.823 -0.137 0.000 0.672 152 V HN 0.662 nan 8.190 nan 0.000 0.457 153 A N 0.141 123.175 122.820 0.357 0.000 1.908 153 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 153 A C 2.277 179.873 177.584 0.020 0.000 1.181 153 A CA 2.087 54.183 52.037 0.097 0.000 0.627 153 A CB -0.519 18.418 19.000 -0.104 0.000 0.818 153 A HN 0.665 nan 8.150 nan 0.000 0.445 154 E N -0.236 119.992 120.200 0.047 0.000 2.110 154 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 154 E C 2.090 178.708 176.600 0.030 0.000 0.988 154 E CA 1.498 57.913 56.400 0.025 0.000 0.804 154 E CB -0.207 29.512 29.700 0.031 0.000 0.745 154 E HN 0.772 nan 8.360 nan 0.000 0.458 155 Q N 0.085 119.907 119.800 0.036 0.000 2.079 155 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 155 Q C 1.927 177.964 176.000 0.062 0.000 0.974 155 Q CA 1.278 57.101 55.803 0.034 0.000 0.840 155 Q CB -0.057 28.682 28.738 0.002 0.000 0.898 155 Q HN 0.308 nan 8.270 nan 0.000 0.430 156 D N 0.684 121.118 120.400 0.056 0.000 2.092 156 D HA -0.182 4.458 4.640 -0.001 0.000 0.193 156 D C 1.848 178.217 176.300 0.116 0.000 0.994 156 D CA 1.156 55.212 54.000 0.092 0.000 0.828 156 D CB -0.124 40.712 40.800 0.060 0.000 0.963 156 D HN 0.108 nan 8.370 nan 0.000 0.450 157 R N 0.404 120.929 120.500 0.041 0.000 2.096 157 R HA -0.176 4.164 4.340 -0.001 0.000 0.240 157 R C 2.145 178.466 176.300 0.035 0.000 1.139 157 R CA 1.816 57.926 56.100 0.016 0.000 0.952 157 R CB -0.290 29.998 30.300 -0.020 0.000 0.854 157 R HN 0.122 nan 8.270 nan 0.000 0.436 158 A N 0.130 122.979 122.820 0.049 0.000 1.883 158 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 158 A C 2.071 179.701 177.584 0.077 0.000 1.186 158 A CA 1.584 53.651 52.037 0.050 0.000 0.624 158 A CB -1.058 17.973 19.000 0.052 0.000 0.822 158 A HN 0.668 nan 8.150 nan 0.000 0.444 159 Y N 0.542 120.856 120.300 0.025 0.000 2.097 159 Y HA -0.196 4.353 4.550 -0.001 0.000 0.282 159 Y C 1.956 177.899 175.900 0.071 0.000 1.152 159 Y CA 2.072 60.204 58.100 0.053 0.000 1.136 159 Y CB -0.458 38.044 38.460 0.069 0.000 0.975 159 Y HN 0.203 nan 8.280 nan 0.000 0.498 160 L N 0.072 121.280 121.223 -0.024 0.000 2.083 160 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 160 L C 2.268 179.056 176.870 -0.137 0.000 1.083 160 L CA 1.738 56.512 54.840 -0.110 0.000 0.752 160 L CB -0.478 41.625 42.059 0.073 0.000 0.899 160 L HN 0.304 nan 8.230 nan 0.000 0.433 161 E N -0.570 119.579 120.200 -0.085 0.000 2.299 161 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 161 E C 1.678 178.226 176.600 -0.087 0.000 0.998 161 E CA 0.592 56.949 56.400 -0.072 0.000 0.851 161 E CB 0.165 29.840 29.700 -0.043 0.000 0.795 161 E HN 0.544 nan 8.360 nan 0.000 0.492 162 G N 1.004 109.740 108.800 -0.108 0.000 2.754 162 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.210 162 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.210 162 G C 1.060 175.874 174.900 -0.143 0.000 2.092 162 G CA -0.276 44.769 45.100 -0.092 0.000 0.766 162 G HN 0.095 nan 8.290 nan 0.000 0.745 163 L N 0.821 121.966 121.223 -0.129 0.000 2.089 163 L HA -0.148 4.192 4.340 -0.001 0.000 0.213 163 L C 2.710 179.430 176.870 -0.250 0.000 1.079 163 L CA 2.214 56.988 54.840 -0.110 0.000 0.758 163 L CB -0.835 41.278 42.059 0.090 0.000 0.891 163 L HN 0.398 nan 8.230 nan 0.000 0.433 164 c N -1.369 116.863 118.600 -0.614 0.000 2.436 164 c HA -0.138 4.432 4.570 -0.001 0.000 0.277 164 c C 2.892 176.858 174.090 -0.206 0.000 1.241 164 c CA 1.450 57.487 56.329 -0.487 0.000 1.721 164 c CB -1.022 41.094 42.510 -0.657 0.000 2.043 164 c HN 0.603 nan 8.230 nan 0.000 0.472 165 V N -0.409 119.390 119.914 -0.191 0.000 2.427 165 V HA -0.130 3.989 4.120 -0.001 0.000 0.248 165 V C 2.161 178.172 176.094 -0.138 0.000 1.051 165 V CA 2.412 64.637 62.300 -0.125 0.000 1.048 165 V CB -1.208 30.557 31.823 -0.096 0.000 0.666 165 V HN 0.604 nan 8.190 nan 0.000 0.456 166 E N 1.910 122.025 120.200 -0.142 0.000 2.072 166 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 166 E C 2.481 178.957 176.600 -0.206 0.000 0.985 166 E CA 1.865 58.184 56.400 -0.136 0.000 0.801 166 E CB -0.288 29.354 29.700 -0.096 0.000 0.750 166 E HN 0.874 nan 8.360 nan 0.000 0.452 167 S N 0.919 116.468 115.700 -0.252 0.000 2.387 167 S HA -0.132 4.337 4.470 -0.001 0.000 0.226 167 S C 2.076 176.180 174.600 -0.827 0.000 1.026 167 S CA 0.694 58.588 58.200 -0.510 0.000 0.972 167 S CB -0.321 62.673 63.200 -0.342 0.000 0.814 167 S HN 0.185 nan 8.310 nan 0.000 0.477 168 L N 2.234 123.195 121.223 -0.436 0.000 2.046 168 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 168 L C 2.602 179.304 176.870 -0.281 0.000 1.077 168 L CA 1.638 56.303 54.840 -0.293 0.000 0.747 168 L CB -0.766 41.231 42.059 -0.104 0.000 0.896 168 L HN 0.206 nan 8.230 nan 0.000 0.432 169 R N -0.633 119.727 120.500 -0.233 0.000 2.091 169 R HA -0.214 4.126 4.340 -0.001 0.000 0.238 169 R C 2.458 178.634 176.300 -0.207 0.000 1.136 169 R CA 1.817 57.803 56.100 -0.189 0.000 0.959 169 R CB -0.550 29.668 30.300 -0.136 0.000 0.856 169 R HN 0.424 nan 8.270 nan 0.000 0.437 170 R N 0.145 120.495 120.500 -0.249 0.000 2.081 170 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 170 R C 1.909 178.135 176.300 -0.123 0.000 1.131 170 R CA 1.489 57.477 56.100 -0.186 0.000 0.960 170 R CB -0.193 29.994 30.300 -0.189 0.000 0.856 170 R HN 0.180 nan 8.270 nan 0.000 0.436 171 Y N 0.879 121.040 120.300 -0.231 0.000 2.181 171 Y HA -0.153 4.397 4.550 -0.001 0.000 0.288 171 Y C 2.147 177.639 175.900 -0.679 0.000 1.146 171 Y CA 0.733 58.564 58.100 -0.448 0.000 1.164 171 Y CB -0.740 37.396 38.460 -0.541 0.000 0.982 171 Y HN 0.060 nan 8.280 nan 0.000 0.515 172 L N -0.353 120.645 121.223 -0.375 0.000 2.131 172 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 172 L C 2.476 179.148 176.870 -0.331 0.000 1.092 172 L CA 1.662 56.238 54.840 -0.440 0.000 0.759 172 L CB -0.348 41.452 42.059 -0.430 0.000 0.903 172 L HN 0.145 nan 8.230 nan 0.000 0.435 173 E N 0.613 120.676 120.200 -0.228 0.000 2.028 173 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 173 E C 1.901 178.424 176.600 -0.128 0.000 0.984 173 E CA 1.352 57.663 56.400 -0.147 0.000 0.800 173 E CB -0.085 29.555 29.700 -0.100 0.000 0.758 173 E HN 0.271 nan 8.360 nan 0.000 0.448 174 N N -0.028 118.610 118.700 -0.103 0.000 2.149 174 N HA -0.099 4.640 4.740 -0.001 0.000 0.188 174 N C 1.295 176.759 175.510 -0.077 0.000 1.019 174 N CA 1.515 54.551 53.050 -0.023 0.000 0.857 174 N CB -0.538 38.013 38.487 0.107 0.000 0.997 174 N HN 0.294 nan 8.380 nan 0.000 0.426 175 G N 0.584 109.150 108.800 -0.390 0.000 3.609 175 G HA2 0.021 3.981 3.960 -0.001 0.000 0.280 175 G HA3 0.021 3.981 3.960 -0.001 0.000 0.280 175 G C 1.150 175.843 174.900 -0.344 0.000 1.155 175 G CA -0.228 44.526 45.100 -0.577 0.000 0.876 175 G HN 0.405 nan 8.290 nan 0.000 0.535 176 K N 0.309 120.583 120.400 -0.211 0.000 2.147 176 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 176 K C 1.577 178.128 176.600 -0.082 0.000 1.049 176 K CA 1.237 57.435 56.287 -0.148 0.000 0.936 176 K CB -0.075 32.364 32.500 -0.102 0.000 0.722 176 K HN 0.296 nan 8.250 nan 0.000 0.446 177 E N 0.543 120.713 120.200 -0.051 0.000 2.204 177 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 177 E C 1.742 178.332 176.600 -0.017 0.000 0.990 177 E CA 1.894 58.285 56.400 -0.015 0.000 0.821 177 E CB 0.031 29.735 29.700 0.007 0.000 0.750 177 E HN 0.741 nan 8.360 nan 0.000 0.477 178 T N -1.958 112.574 114.554 -0.038 0.000 3.114 178 T HA 0.108 4.457 4.350 -0.001 0.000 0.240 178 T C 2.005 176.658 174.700 -0.079 0.000 0.983 178 T CA -0.286 61.780 62.100 -0.057 0.000 1.151 178 T CB -0.466 68.395 68.868 -0.012 0.000 0.974 178 T HN -0.015 nan 8.240 nan 0.000 0.442 179 L N 0.929 122.088 121.223 -0.106 0.000 2.131 179 L HA 0.034 4.374 4.340 -0.001 0.000 0.210 179 L C 2.343 179.253 176.870 0.067 0.000 1.092 179 L CA 1.309 56.118 54.840 -0.051 0.000 0.759 179 L CB -0.606 41.278 42.059 -0.291 0.000 0.903 179 L HN 0.373 nan 8.230 nan 0.000 0.435 180 Q N -0.321 119.484 119.800 0.008 0.000 2.188 180 Q HA 0.147 4.487 4.340 -0.001 0.000 0.212 180 Q C 0.223 176.286 176.000 0.105 0.000 0.846 180 Q CA -0.113 55.742 55.803 0.087 0.000 0.989 180 Q CB 0.634 29.376 28.738 0.007 0.000 1.114 180 Q HN 0.243 nan 8.270 nan 0.000 0.488 181 R N 1.099 121.666 120.500 0.110 0.000 2.310 181 R HA 0.538 4.877 4.340 -0.001 0.000 0.324 181 R C -1.200 175.231 176.300 0.217 0.000 0.955 181 R CA -0.213 55.959 56.100 0.120 0.000 0.830 181 R CB 1.012 31.351 30.300 0.065 0.000 1.154 181 R HN 0.054 nan 8.270 nan 0.000 0.458 182 A N 4.246 127.202 122.820 0.226 0.000 2.289 182 A HA 0.254 4.573 4.320 -0.001 0.000 0.298 182 A C -0.871 176.898 177.584 0.308 0.000 1.208 182 A CA -0.589 51.636 52.037 0.314 0.000 0.845 182 A CB 0.567 19.695 19.000 0.213 0.000 1.125 182 A HN 0.708 nan 8.150 nan 0.000 0.517 183 D N 4.689 125.327 120.400 0.397 0.000 2.317 183 D HA 0.393 5.033 4.640 -0.001 0.000 0.234 183 D C -2.382 174.092 176.300 0.291 0.000 1.112 183 D CA -1.102 53.076 54.000 0.296 0.000 0.840 183 D CB 1.482 42.439 40.800 0.262 0.000 1.078 183 D HN 0.305 nan 8.370 nan 0.000 0.486 184 P HA 0.206 nan 4.420 nan 0.000 0.274 184 P C -2.625 174.706 177.300 0.052 0.000 1.237 184 P CA -1.420 61.760 63.100 0.133 0.000 0.793 184 P CB -0.035 31.742 31.700 0.129 0.000 0.977 185 P HA 0.188 nan 4.420 nan 0.000 0.275 185 P C -0.668 176.689 177.300 0.094 0.000 1.227 185 P CA -0.055 63.071 63.100 0.043 0.000 0.781 185 P CB 0.594 32.187 31.700 -0.179 0.000 0.906 186 K N 1.417 121.912 120.400 0.159 0.000 2.227 186 K HA 0.465 4.784 4.320 -0.001 0.000 0.280 186 K C 0.283 177.008 176.600 0.209 0.000 1.041 186 K CA -0.359 56.016 56.287 0.148 0.000 0.905 186 K CB 0.634 33.213 32.500 0.131 0.000 1.068 186 K HN 0.470 nan 8.250 nan 0.000 0.470 187 T N 0.371 115.040 114.554 0.193 0.000 2.881 187 T HA 0.421 4.771 4.350 -0.001 0.000 0.290 187 T C -0.705 174.172 174.700 0.296 0.000 1.000 187 T CA -0.985 61.249 62.100 0.224 0.000 0.978 187 T CB 1.058 69.988 68.868 0.103 0.000 0.997 187 T HN 0.764 nan 8.240 nan 0.000 0.443 188 H N 0.365 119.553 119.070 0.198 0.000 2.985 188 H HA 0.737 5.292 4.556 -0.001 0.000 0.360 188 H C -1.859 173.665 175.328 0.327 0.000 1.221 188 H CA -1.226 54.943 56.048 0.202 0.000 1.121 188 H CB 1.272 31.119 29.762 0.142 0.000 1.854 188 H HN 0.523 nan 8.280 nan 0.000 0.551 189 V N 2.113 122.238 119.914 0.352 0.000 2.417 189 V HA 0.379 4.498 4.120 -0.001 0.000 0.291 189 V C 0.430 176.830 176.094 0.509 0.000 1.024 189 V CA -0.347 62.197 62.300 0.406 0.000 0.861 189 V CB 1.371 33.492 31.823 0.496 0.000 0.985 189 V HN 1.043 nan 8.190 nan 0.000 0.436 190 T N 0.640 115.405 114.554 0.351 0.000 2.952 190 T HA 0.529 4.878 4.350 -0.001 0.000 0.286 190 T C -0.659 173.806 174.700 -0.392 0.000 1.024 190 T CA -0.651 61.527 62.100 0.130 0.000 1.029 190 T CB 1.868 70.834 68.868 0.164 0.000 1.094 190 T HN 0.688 nan 8.240 nan 0.000 0.515 191 H N 0.893 119.377 119.070 -0.975 0.000 2.589 191 H HA 0.343 4.899 4.556 -0.000 0.000 0.335 191 H C -1.329 173.402 175.328 -0.995 0.000 1.019 191 H CA -0.467 54.866 56.048 -1.192 0.000 1.213 191 H CB 0.796 29.391 29.762 -1.945 0.000 1.472 191 H HN 0.878 nan 8.280 nan 0.000 0.508 192 H N 5.375 124.134 119.070 -0.519 0.000 2.953 192 H HA 0.251 4.807 4.556 0.000 0.000 0.290 192 H C -2.516 172.599 175.328 -0.355 0.000 1.113 192 H CA -1.831 54.033 56.048 -0.306 0.000 1.454 192 H CB 1.345 30.971 29.762 -0.226 0.000 1.525 192 H HN 0.473 nan 8.280 nan 0.000 0.505 193 P HA 0.011 nan 4.420 nan 0.000 0.267 193 P C 0.465 177.697 177.300 -0.113 0.000 1.209 193 P CA 0.313 63.315 63.100 -0.162 0.000 0.763 193 P CB 0.980 32.642 31.700 -0.063 0.000 0.816 194 I N 0.957 121.448 120.570 -0.132 0.000 2.270 194 I HA -0.088 4.081 4.170 -0.001 0.000 0.239 194 I C 1.395 177.463 176.117 -0.080 0.000 1.080 194 I CA 1.391 62.631 61.300 -0.099 0.000 1.383 194 I CB -0.104 37.833 38.000 -0.105 0.000 1.097 194 I HN 0.439 nan 8.210 nan 0.000 0.420 195 S N -1.148 114.498 115.700 -0.090 0.000 2.998 195 S HA 0.277 4.746 4.470 -0.001 0.000 0.323 195 S C 0.198 174.714 174.600 -0.141 0.000 1.141 195 S CA -0.660 57.486 58.200 -0.089 0.000 0.873 195 S CB 1.149 64.313 63.200 -0.061 0.000 1.315 195 S HN 0.009 nan 8.310 nan 0.000 0.637 196 D N 0.557 120.825 120.400 -0.220 0.000 2.144 196 D HA 0.036 4.676 4.640 -0.001 0.000 0.200 196 D C 0.853 176.798 176.300 -0.590 0.000 0.978 196 D CA 1.705 55.434 54.000 -0.452 0.000 0.833 196 D CB -0.312 40.095 40.800 -0.654 0.000 0.961 196 D HN 0.741 nan 8.370 nan 0.000 0.470 197 H N -1.040 118.016 119.070 -0.025 0.000 2.581 197 H HA 0.411 4.966 4.556 -0.002 0.000 0.275 197 H C -0.199 175.101 175.328 -0.047 0.000 1.126 197 H CA -0.221 55.811 56.048 -0.025 0.000 1.097 197 H CB 0.923 30.676 29.762 -0.015 0.000 1.626 197 H HN -0.053 nan 8.280 nan 0.000 0.565 198 E N 1.109 121.295 120.200 -0.022 0.000 2.356 198 E HA 0.479 4.829 4.350 -0.001 0.000 0.275 198 E C -1.116 175.388 176.600 -0.160 0.000 0.904 198 E CA -1.139 55.211 56.400 -0.084 0.000 0.757 198 E CB 3.498 33.151 29.700 -0.077 0.000 1.232 198 E HN 0.070 nan 8.360 nan 0.000 0.442 199 V N -1.483 118.279 119.914 -0.253 0.000 3.078 199 V HA 0.660 4.779 4.120 -0.001 0.000 0.311 199 V C -0.502 175.326 176.094 -0.442 0.000 1.138 199 V CA -0.686 61.378 62.300 -0.393 0.000 1.007 199 V CB 1.940 33.381 31.823 -0.637 0.000 1.045 199 V HN 0.606 nan 8.190 nan 0.000 0.432 200 T N 4.464 118.756 114.554 -0.437 0.000 2.767 200 T HA 0.650 4.999 4.350 -0.001 0.000 0.288 200 T C -0.278 174.118 174.700 -0.507 0.000 0.963 200 T CA -0.167 61.697 62.100 -0.394 0.000 1.019 200 T CB 0.730 69.463 68.868 -0.224 0.000 0.923 200 T HN 0.622 nan 8.240 nan 0.000 0.468 201 L N 3.856 124.747 121.223 -0.554 0.000 2.280 201 L HA 0.560 4.899 4.340 -0.001 0.000 0.287 201 L C 0.424 177.166 176.870 -0.213 0.000 1.023 201 L CA -0.734 53.821 54.840 -0.474 0.000 0.819 201 L CB 1.164 42.786 42.059 -0.727 0.000 1.212 201 L HN 0.413 nan 8.230 nan 0.000 0.420 202 R N 2.883 123.375 120.500 -0.014 0.000 2.343 202 R HA 0.443 4.782 4.340 -0.001 0.000 0.320 202 R C -1.186 175.213 176.300 0.164 0.000 0.956 202 R CA -0.410 55.686 56.100 -0.005 0.000 0.836 202 R CB 1.565 31.685 30.300 -0.300 0.000 1.151 202 R HN 0.704 nan 8.270 nan 0.000 0.450 203 c N 6.502 125.247 118.600 0.242 0.000 2.295 203 c HA 0.563 5.132 4.570 -0.001 0.000 0.331 203 c C -1.074 172.997 174.090 -0.032 0.000 1.280 203 c CA -0.618 55.768 56.329 0.095 0.000 1.746 203 c CB -0.474 41.928 42.510 -0.180 0.000 2.328 203 c HN 0.911 nan 8.230 nan 0.000 0.521 204 W N 4.232 125.501 121.300 -0.052 0.000 2.573 204 W HA 0.631 5.290 4.660 -0.001 0.000 0.326 204 W C -0.117 176.441 176.519 0.065 0.000 1.049 204 W CA -0.398 56.951 57.345 0.006 0.000 1.220 204 W CB 1.660 30.955 29.460 -0.275 0.000 1.373 204 W HN 0.918 nan 8.180 nan 0.000 0.507 205 A N 4.606 127.672 122.820 0.410 0.000 2.332 205 A HA 0.865 5.185 4.320 -0.001 0.000 0.300 205 A C -1.416 176.514 177.584 0.576 0.000 1.153 205 A CA -0.565 51.669 52.037 0.329 0.000 0.764 205 A CB 0.533 19.545 19.000 0.020 0.000 1.174 205 A HN 0.674 nan 8.150 nan 0.000 0.467 206 L N 1.308 122.827 121.223 0.493 0.000 2.354 206 L HA 0.765 5.104 4.340 -0.001 0.000 0.264 206 L C 1.176 178.242 176.870 0.326 0.000 1.008 206 L CA -0.291 54.789 54.840 0.401 0.000 0.819 206 L CB 2.062 44.294 42.059 0.289 0.000 1.339 206 L HN 1.235 nan 8.230 nan 0.000 0.420 207 G N 1.454 110.348 108.800 0.158 0.000 2.160 207 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.251 207 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.251 207 G C -0.240 174.745 174.900 0.142 0.000 1.008 207 G CA 0.528 45.685 45.100 0.094 0.000 0.724 207 G HN 0.569 nan 8.290 nan 0.000 0.514 208 F N -1.273 118.742 119.950 0.108 0.000 2.399 208 F HA 0.858 5.384 4.527 -0.002 0.000 0.328 208 F C -0.161 175.844 175.800 0.341 0.000 1.084 208 F CA -2.337 55.699 58.000 0.060 0.000 1.053 208 F CB 1.190 39.998 39.000 -0.321 0.000 1.209 208 F HN 0.177 nan 8.300 nan 0.000 0.502 209 Y N 2.974 123.533 120.300 0.430 0.000 2.482 209 Y HA 0.481 5.030 4.550 -0.001 0.000 0.334 209 Y C -2.893 173.315 175.900 0.514 0.000 1.091 209 Y CA -2.404 55.975 58.100 0.466 0.000 1.027 209 Y CB 2.386 41.037 38.460 0.318 0.000 1.306 209 Y HN 0.513 nan 8.280 nan 0.000 0.446 210 P HA 0.189 nan 4.420 nan 0.000 0.286 210 P C -0.100 177.121 177.300 -0.133 0.000 1.293 210 P CA 0.423 63.092 63.100 -0.718 0.000 0.770 210 P CB 0.912 32.246 31.700 -0.609 0.000 1.206 211 A N -0.914 121.585 122.820 -0.536 0.000 1.969 211 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 211 A C 1.138 178.711 177.584 -0.019 0.000 1.169 211 A CA 1.081 52.751 52.037 -0.612 0.000 0.635 211 A CB -1.172 17.079 19.000 -1.248 0.000 0.810 211 A HN 0.584 nan 8.150 nan 0.000 0.445 212 E N -0.096 120.053 120.200 -0.085 0.000 2.480 212 E HA 0.348 4.697 4.350 -0.001 0.000 0.258 212 E C -0.539 176.091 176.600 0.049 0.000 0.984 212 E CA 0.535 56.905 56.400 -0.049 0.000 0.930 212 E CB -0.058 29.569 29.700 -0.121 0.000 0.936 212 E HN 0.419 nan 8.360 nan 0.000 0.466 213 I N 2.781 123.354 120.570 0.006 0.000 2.984 213 I HA 0.318 4.488 4.170 -0.001 0.000 0.303 213 I C -1.343 174.731 176.117 -0.072 0.000 1.381 213 I CA -0.405 60.868 61.300 -0.045 0.000 0.988 213 I CB 2.289 40.121 38.000 -0.279 0.000 1.307 213 I HN 0.428 nan 8.210 nan 0.000 0.460 214 T N 6.485 120.991 114.554 -0.080 0.000 2.809 214 T HA 0.573 4.923 4.350 -0.001 0.000 0.284 214 T C -0.814 173.839 174.700 -0.077 0.000 0.992 214 T CA -0.396 61.666 62.100 -0.064 0.000 0.957 214 T CB 0.964 69.805 68.868 -0.045 0.000 0.942 214 T HN 0.253 nan 8.240 nan 0.000 0.439 215 L N 4.205 125.385 121.223 -0.072 0.000 2.349 215 L HA 0.706 5.045 4.340 -0.001 0.000 0.278 215 L C 0.112 176.950 176.870 -0.053 0.000 0.996 215 L CA -0.824 53.963 54.840 -0.089 0.000 0.825 215 L CB 1.817 43.822 42.059 -0.090 0.000 1.243 215 L HN 0.751 nan 8.230 nan 0.000 0.412 216 T N -2.066 112.449 114.554 -0.065 0.000 2.952 216 T HA 0.489 4.838 4.350 -0.001 0.000 0.305 216 T C -1.232 173.479 174.700 0.018 0.000 1.064 216 T CA -0.697 61.421 62.100 0.029 0.000 1.008 216 T CB 1.233 70.140 68.868 0.065 0.000 1.078 216 T HN 0.352 nan 8.240 nan 0.000 0.459 217 W N 1.485 122.870 121.300 0.141 0.000 2.417 217 W HA 0.559 5.218 4.660 -0.002 0.000 0.317 217 W C 0.379 177.018 176.519 0.200 0.000 1.121 217 W CA -0.538 56.918 57.345 0.185 0.000 1.208 217 W CB 1.492 31.061 29.460 0.182 0.000 1.253 217 W HN 0.603 nan 8.180 nan 0.000 0.533 218 Q N 2.677 122.787 119.800 0.516 0.000 2.337 218 Q HA 0.424 4.763 4.340 -0.001 0.000 0.266 218 Q C -0.611 175.491 176.000 0.171 0.000 1.023 218 Q CA -1.233 54.752 55.803 0.303 0.000 0.829 218 Q CB 2.751 31.645 28.738 0.260 0.000 1.306 218 Q HN 0.370 nan 8.270 nan 0.000 0.449 219 R N 2.456 122.923 120.500 -0.055 0.000 2.265 219 R HA 0.114 4.453 4.340 -0.001 0.000 0.328 219 R C -0.949 175.236 176.300 -0.191 0.000 0.969 219 R CA -0.134 55.722 56.100 -0.407 0.000 0.832 219 R CB 0.538 30.487 30.300 -0.585 0.000 1.139 219 R HN 0.639 nan 8.270 nan 0.000 0.457 220 D N 3.904 124.211 120.400 -0.154 0.000 2.686 220 D HA -0.189 4.450 4.640 -0.001 0.000 0.235 220 D C 0.725 177.013 176.300 -0.020 0.000 1.160 220 D CA 1.754 55.717 54.000 -0.062 0.000 0.645 220 D CB -1.083 39.677 40.800 -0.066 0.000 1.039 220 D HN 1.084 nan 8.370 nan 0.000 0.423 221 G N 0.059 108.869 108.800 0.016 0.000 2.168 221 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.263 221 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.263 221 G C 0.085 174.984 174.900 -0.002 0.000 0.977 221 G CA 0.685 45.797 45.100 0.020 0.000 0.659 221 G HN 0.647 nan 8.290 nan 0.000 0.533 222 E N 1.054 121.254 120.200 0.001 0.000 2.145 222 E HA 0.371 4.720 4.350 -0.001 0.000 0.270 222 E C -0.664 175.956 176.600 0.033 0.000 0.906 222 E CA -0.898 55.504 56.400 0.002 0.000 0.761 222 E CB 0.606 30.300 29.700 -0.009 0.000 1.116 222 E HN 0.185 nan 8.360 nan 0.000 0.408 223 D N 3.731 124.152 120.400 0.035 0.000 2.525 223 D HA -0.041 4.599 4.640 -0.001 0.000 0.235 223 D C -0.020 176.332 176.300 0.087 0.000 1.137 223 D CA 0.525 54.567 54.000 0.070 0.000 0.868 223 D CB 0.795 41.620 40.800 0.042 0.000 1.180 223 D HN 0.434 nan 8.370 nan 0.000 0.465 224 Q N 1.598 121.482 119.800 0.140 0.000 2.553 224 Q HA 0.106 4.446 4.340 -0.001 0.000 0.395 224 Q C 0.883 176.955 176.000 0.121 0.000 0.971 224 Q CA -0.149 55.737 55.803 0.138 0.000 1.090 224 Q CB 0.356 29.218 28.738 0.207 0.000 1.328 224 Q HN 0.386 nan 8.270 nan 0.000 0.413 225 T N 0.151 114.758 114.554 0.088 0.000 2.788 225 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 225 T C 1.697 176.431 174.700 0.056 0.000 1.044 225 T CA 1.490 63.633 62.100 0.070 0.000 1.139 225 T CB 0.222 69.118 68.868 0.046 0.000 0.867 225 T HN 0.266 nan 8.240 nan 0.000 0.454 226 Q N 1.347 121.175 119.800 0.047 0.000 2.224 226 Q HA -0.077 4.262 4.340 -0.001 0.000 0.203 226 Q C 1.156 177.179 176.000 0.038 0.000 0.970 226 Q CA 1.306 57.130 55.803 0.036 0.000 0.865 226 Q CB -0.053 28.702 28.738 0.028 0.000 0.922 226 Q HN 0.466 nan 8.270 nan 0.000 0.445 227 D N -0.602 119.829 120.400 0.052 0.000 2.395 227 D HA 0.082 4.722 4.640 -0.001 0.000 0.213 227 D C -0.492 175.838 176.300 0.049 0.000 1.110 227 D CA 0.122 54.148 54.000 0.043 0.000 0.835 227 D CB 0.626 41.452 40.800 0.045 0.000 0.965 227 D HN 0.058 nan 8.370 nan 0.000 0.505 228 T N 1.299 115.902 114.554 0.081 0.000 2.744 228 T HA 0.130 4.479 4.350 -0.001 0.000 0.291 228 T C 0.095 174.851 174.700 0.093 0.000 0.957 228 T CA -0.373 61.798 62.100 0.119 0.000 1.002 228 T CB 2.222 71.209 68.868 0.199 0.000 0.919 228 T HN -0.011 nan 8.240 nan 0.000 0.468 229 E N 3.000 123.264 120.200 0.107 0.000 2.229 229 E HA 0.352 4.702 4.350 -0.001 0.000 0.283 229 E C -1.246 175.410 176.600 0.092 0.000 1.030 229 E CA -0.653 55.808 56.400 0.101 0.000 0.836 229 E CB 0.536 30.330 29.700 0.157 0.000 1.068 229 E HN 0.287 nan 8.360 nan 0.000 0.401 230 L N 6.545 127.730 121.223 -0.064 0.000 2.372 230 L HA 0.258 4.598 4.340 -0.001 0.000 0.274 230 L C -0.743 175.901 176.870 -0.377 0.000 0.988 230 L CA -0.832 53.902 54.840 -0.176 0.000 0.833 230 L CB 1.568 43.583 42.059 -0.075 0.000 1.236 230 L HN 0.405 nan 8.230 nan 0.000 0.410 231 V N 1.411 120.872 119.914 -0.755 0.000 2.881 231 V HA 0.442 4.562 4.120 -0.001 0.000 0.303 231 V C 0.446 176.315 176.094 -0.376 0.000 1.070 231 V CA -0.763 61.128 62.300 -0.682 0.000 1.074 231 V CB 1.078 32.262 31.823 -1.064 0.000 1.012 231 V HN 0.898 nan 8.190 nan 0.000 0.482 232 E N 1.710 121.764 120.200 -0.243 0.000 2.452 232 E HA 0.074 4.424 4.350 -0.001 0.000 0.261 232 E C -0.055 176.487 176.600 -0.096 0.000 0.987 232 E CA -0.197 56.122 56.400 -0.135 0.000 0.926 232 E CB 0.490 30.136 29.700 -0.090 0.000 0.934 232 E HN 0.904 nan 8.360 nan 0.000 0.452 233 T N 5.402 119.938 114.554 -0.030 0.000 2.908 233 T HA 0.049 4.398 4.350 -0.001 0.000 0.301 233 T C 0.067 174.824 174.700 0.095 0.000 1.019 233 T CA 0.243 62.383 62.100 0.066 0.000 1.152 233 T CB 0.093 69.010 68.868 0.081 0.000 0.966 233 T HN 0.439 nan 8.240 nan 0.000 0.540 234 R N 3.157 123.751 120.500 0.156 0.000 2.686 234 R HA 0.557 4.896 4.340 -0.001 0.000 0.286 234 R C -3.279 173.125 176.300 0.174 0.000 0.969 234 R CA -2.510 53.677 56.100 0.145 0.000 0.898 234 R CB 1.465 31.812 30.300 0.078 0.000 1.183 234 R HN 0.271 nan 8.270 nan 0.000 0.456 235 P HA 0.086 nan 4.420 nan 0.000 0.276 235 P C -0.014 177.187 177.300 -0.165 0.000 1.230 235 P CA -0.135 62.847 63.100 -0.198 0.000 0.776 235 P CB 1.636 33.251 31.700 -0.141 0.000 0.888 236 A N 3.187 125.855 122.820 -0.254 0.000 2.016 236 A HA 0.291 4.610 4.320 -0.001 0.000 0.217 236 A C 1.669 179.186 177.584 -0.113 0.000 1.162 236 A CA 1.433 53.390 52.037 -0.134 0.000 0.662 236 A CB -1.175 17.748 19.000 -0.128 0.000 0.812 236 A HN 0.688 nan 8.150 nan 0.000 0.450 237 G N -0.183 108.523 108.800 -0.157 0.000 2.201 237 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.212 237 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.212 237 G C 0.171 175.010 174.900 -0.102 0.000 0.994 237 G CA 0.668 45.704 45.100 -0.108 0.000 0.644 237 G HN 0.787 nan 8.290 nan 0.000 0.508 238 D N -0.216 120.111 120.400 -0.122 0.000 2.501 238 D HA 0.342 4.981 4.640 -0.001 0.000 0.226 238 D C 1.271 177.510 176.300 -0.102 0.000 1.198 238 D CA 0.353 54.298 54.000 -0.091 0.000 0.830 238 D CB -0.130 40.629 40.800 -0.068 0.000 1.014 238 D HN 1.127 nan 8.370 nan 0.000 0.496 239 R N -1.436 118.980 120.500 -0.140 0.000 3.198 239 R HA -0.220 4.119 4.340 -0.001 0.000 0.451 239 R C -0.350 175.830 176.300 -0.200 0.000 0.521 239 R CA 1.650 57.681 56.100 -0.114 0.000 1.453 239 R CB -2.915 27.339 30.300 -0.077 0.000 2.060 239 R HN 0.312 nan 8.270 nan 0.000 0.347 240 T N -1.444 112.944 114.554 -0.277 0.000 2.881 240 T HA 0.711 5.060 4.350 -0.001 0.000 0.278 240 T C -0.011 174.233 174.700 -0.760 0.000 0.982 240 T CA -0.447 61.478 62.100 -0.292 0.000 0.989 240 T CB 0.986 69.788 68.868 -0.110 0.000 1.058 240 T HN 0.204 nan 8.240 nan 0.000 0.529 241 F N -0.290 119.383 119.950 -0.463 0.000 2.598 241 F HA 0.598 5.124 4.527 -0.003 0.000 0.327 241 F C 0.408 175.699 175.800 -0.849 0.000 1.057 241 F CA -1.001 56.607 58.000 -0.654 0.000 0.957 241 F CB 2.358 40.911 39.000 -0.745 0.000 1.278 241 F HN 0.576 nan 8.300 nan 0.000 0.484 242 Q N 1.099 120.824 119.800 -0.126 0.000 2.423 242 Q HA 0.645 4.984 4.340 -0.001 0.000 0.278 242 Q C -1.414 174.819 176.000 0.389 0.000 1.097 242 Q CA -1.302 54.642 55.803 0.235 0.000 0.809 242 Q CB 3.784 32.685 28.738 0.273 0.000 1.391 242 Q HN 0.530 nan 8.270 nan 0.000 0.428 243 K N 1.395 122.088 120.400 0.489 0.000 2.568 243 K HA 0.500 4.819 4.320 -0.001 0.000 0.273 243 K C -1.940 174.766 176.600 0.176 0.000 0.951 243 K CA -0.613 55.807 56.287 0.220 0.000 0.854 243 K CB 1.984 34.614 32.500 0.216 0.000 1.424 243 K HN 0.760 nan 8.250 nan 0.000 0.427 244 W N 0.792 122.014 121.300 -0.130 0.000 3.029 244 W HA 0.826 5.484 4.660 -0.003 0.000 0.339 244 W C -1.861 174.544 176.519 -0.191 0.000 1.198 244 W CA -1.122 56.030 57.345 -0.321 0.000 1.148 244 W CB 1.335 30.249 29.460 -0.911 0.000 1.451 244 W HN 0.675 nan 8.180 nan 0.000 0.564 245 A N 1.245 124.273 122.820 0.348 0.000 2.393 245 A HA 0.877 5.197 4.320 -0.001 0.000 0.306 245 A C -1.421 176.524 177.584 0.602 0.000 1.050 245 A CA -0.570 51.708 52.037 0.402 0.000 0.724 245 A CB 1.381 20.528 19.000 0.245 0.000 1.248 245 A HN 1.286 nan 8.150 nan 0.000 0.424 246 A N 1.155 124.273 122.820 0.496 0.000 2.386 246 A HA 0.819 5.138 4.320 -0.001 0.000 0.311 246 A C -0.460 177.085 177.584 -0.066 0.000 1.068 246 A CA -0.259 51.888 52.037 0.184 0.000 0.743 246 A CB 1.389 20.420 19.000 0.052 0.000 1.258 246 A HN 2.143 nan 8.150 nan 0.000 0.429 247 V N -0.240 119.380 119.914 -0.490 0.000 2.823 247 V HA 0.799 4.919 4.120 -0.001 0.000 0.312 247 V C -0.475 175.308 176.094 -0.518 0.000 1.072 247 V CA -0.858 61.128 62.300 -0.525 0.000 0.937 247 V CB 1.421 32.779 31.823 -0.776 0.000 1.013 247 V HN 0.620 nan 8.190 nan 0.000 0.430 248 V N 4.816 124.516 119.914 -0.357 0.000 2.364 248 V HA 0.568 4.687 4.120 -0.001 0.000 0.272 248 V C 0.238 176.115 176.094 -0.361 0.000 1.036 248 V CA 0.021 62.126 62.300 -0.324 0.000 0.880 248 V CB 1.270 32.978 31.823 -0.191 0.000 0.991 248 V HN 1.034 nan 8.190 nan 0.000 0.460 249 V N 4.480 124.121 119.914 -0.456 0.000 2.864 249 V HA 0.783 4.903 4.120 -0.001 0.000 0.314 249 V C -2.808 173.158 176.094 -0.213 0.000 1.073 249 V CA -2.995 59.040 62.300 -0.442 0.000 0.956 249 V CB 2.118 33.403 31.823 -0.897 0.000 1.023 249 V HN 0.623 nan 8.190 nan 0.000 0.435 250 P HA 0.236 nan 4.420 nan 0.000 0.271 250 P C -0.047 177.254 177.300 0.001 0.000 1.216 250 P CA 0.141 63.237 63.100 -0.008 0.000 0.771 250 P CB 0.584 32.309 31.700 0.043 0.000 0.864 251 S N 1.997 117.709 115.700 0.021 0.000 2.560 251 S HA 0.361 4.830 4.470 -0.001 0.000 0.284 251 S C 1.415 176.065 174.600 0.083 0.000 1.327 251 S CA 0.468 58.694 58.200 0.042 0.000 1.055 251 S CB -0.365 62.861 63.200 0.042 0.000 0.868 251 S HN 0.955 nan 8.310 nan 0.000 0.506 252 G N 2.448 111.307 108.800 0.098 0.000 2.299 252 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.237 252 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.237 252 G C 0.302 175.271 174.900 0.115 0.000 1.027 252 G CA 0.247 45.410 45.100 0.103 0.000 0.619 252 G HN 0.739 nan 8.290 nan 0.000 0.513 253 E N 0.684 120.956 120.200 0.121 0.000 2.370 253 E HA 0.312 4.661 4.350 -0.001 0.000 0.194 253 E C 1.465 178.210 176.600 0.243 0.000 1.057 253 E CA -0.000 56.499 56.400 0.166 0.000 1.011 253 E CB 0.180 29.987 29.700 0.177 0.000 1.132 253 E HN 0.604 nan 8.360 nan 0.000 0.450 254 E N 0.677 120.997 120.200 0.199 0.000 2.110 254 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 254 E C 1.580 178.380 176.600 0.333 0.000 0.988 254 E CA 0.902 57.435 56.400 0.223 0.000 0.804 254 E CB 0.161 30.023 29.700 0.271 0.000 0.745 254 E HN 0.123 nan 8.360 nan 0.000 0.458 255 Q N -0.093 119.871 119.800 0.274 0.000 2.444 255 Q HA 0.057 4.397 4.340 -0.001 0.000 0.206 255 Q C 1.376 177.500 176.000 0.206 0.000 0.948 255 Q CA 0.387 56.332 55.803 0.237 0.000 0.946 255 Q CB 0.215 29.052 28.738 0.165 0.000 1.027 255 Q HN 0.255 nan 8.270 nan 0.000 0.513 256 R N -0.627 119.999 120.500 0.210 0.000 2.316 256 R HA -0.007 4.333 4.340 -0.001 0.000 0.202 256 R C -0.143 176.142 176.300 -0.025 0.000 1.029 256 R CA 0.426 56.563 56.100 0.063 0.000 1.018 256 R CB 0.269 30.555 30.300 -0.024 0.000 0.888 256 R HN 0.109 nan 8.270 nan 0.000 0.471 257 Y N 0.049 120.451 120.300 0.169 0.000 2.352 257 Y HA 0.227 4.776 4.550 -0.001 0.000 0.339 257 Y C 0.317 176.472 175.900 0.425 0.000 0.992 257 Y CA -0.924 57.340 58.100 0.274 0.000 1.100 257 Y CB 1.880 40.418 38.460 0.130 0.000 1.192 257 Y HN -0.138 nan 8.280 nan 0.000 0.458 258 T N -0.729 114.138 114.554 0.521 0.000 2.841 258 T HA 0.422 4.772 4.350 -0.001 0.000 0.283 258 T C -0.780 173.824 174.700 -0.160 0.000 1.000 258 T CA -0.838 61.363 62.100 0.170 0.000 0.977 258 T CB 1.157 70.005 68.868 -0.032 0.000 0.979 258 T HN 0.759 nan 8.240 nan 0.000 0.446 259 c N 4.744 122.900 118.600 -0.740 0.000 2.307 259 c HA 0.503 5.072 4.570 -0.001 0.000 0.340 259 c C -0.238 173.389 174.090 -0.772 0.000 1.275 259 c CA -0.403 55.263 56.329 -1.106 0.000 1.811 259 c CB -1.184 40.508 42.510 -1.362 0.000 2.372 259 c HN 0.961 nan 8.230 nan 0.000 0.531 260 H N 4.768 123.661 119.070 -0.296 0.000 2.511 260 H HA 0.449 5.004 4.556 -0.002 0.000 0.328 260 H C -0.731 174.508 175.328 -0.149 0.000 1.044 260 H CA -0.276 55.676 56.048 -0.160 0.000 1.212 260 H CB 1.640 31.346 29.762 -0.092 0.000 1.428 260 H HN 0.510 nan 8.280 nan 0.000 0.483 261 V N 4.647 124.542 119.914 -0.033 0.000 2.378 261 V HA 0.196 4.316 4.120 -0.001 0.000 0.288 261 V C -0.094 175.987 176.094 -0.022 0.000 1.016 261 V CA -0.758 61.506 62.300 -0.060 0.000 0.840 261 V CB 1.530 33.300 31.823 -0.088 0.000 0.994 261 V HN 0.706 nan 8.190 nan 0.000 0.431 262 Q N 3.324 123.108 119.800 -0.026 0.000 2.293 262 Q HA 0.715 5.054 4.340 -0.001 0.000 0.261 262 Q C -0.981 175.028 176.000 0.016 0.000 0.960 262 Q CA -0.589 55.209 55.803 -0.009 0.000 0.882 262 Q CB 2.346 31.070 28.738 -0.024 0.000 1.275 262 Q HN 0.856 nan 8.270 nan 0.000 0.445 263 H N -0.223 118.797 119.070 -0.083 0.000 3.085 263 H HA 0.041 4.596 4.556 -0.002 0.000 0.356 263 H C -0.007 175.302 175.328 -0.031 0.000 1.178 263 H CA -0.410 55.589 56.048 -0.083 0.000 1.214 263 H CB 1.311 30.999 29.762 -0.123 0.000 1.881 263 H HN 0.757 nan 8.280 nan 0.000 0.538 264 E N 2.227 122.131 120.200 -0.494 0.000 2.265 264 E HA -0.082 4.267 4.350 -0.001 0.000 0.196 264 E C 1.420 177.983 176.600 -0.062 0.000 0.996 264 E CA 1.231 57.486 56.400 -0.242 0.000 0.832 264 E CB -0.086 29.456 29.700 -0.264 0.000 0.756 264 E HN 0.677 nan 8.360 nan 0.000 0.491 265 G N 1.140 109.999 108.800 0.098 0.000 2.598 265 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.215 265 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.215 265 G C 0.610 175.615 174.900 0.176 0.000 1.131 265 G CA -0.014 45.237 45.100 0.252 0.000 0.785 265 G HN 0.116 nan 8.290 nan 0.000 0.539 266 L N 0.511 121.820 121.223 0.142 0.000 2.350 266 L HA 0.357 4.697 4.340 -0.001 0.000 0.275 266 L C -1.225 175.674 176.870 0.048 0.000 1.099 266 L CA -1.570 53.320 54.840 0.084 0.000 0.808 266 L CB 1.057 43.160 42.059 0.073 0.000 1.149 266 L HN -0.045 nan 8.230 nan 0.000 0.442 267 P HA -0.310 nan 4.420 nan 0.000 0.289 267 P C -0.657 176.653 177.300 0.018 0.000 1.493 267 P CA 0.649 63.766 63.100 0.028 0.000 1.416 267 P CB -0.304 31.415 31.700 0.031 0.000 0.677 268 K N 0.631 121.041 120.400 0.017 0.000 2.513 268 K HA -0.120 4.199 4.320 -0.001 0.000 0.259 268 K C -2.211 174.404 176.600 0.024 0.000 1.023 268 K CA 1.365 57.664 56.287 0.019 0.000 1.111 268 K CB -1.480 31.033 32.500 0.021 0.000 0.759 268 K HN 0.392 nan 8.250 nan 0.000 0.456 269 P HA -0.255 nan 4.420 nan 0.000 0.089 269 P C -1.037 176.287 177.300 0.039 0.000 0.858 269 P CA 0.569 63.686 63.100 0.029 0.000 1.012 269 P CB -0.160 31.553 31.700 0.022 0.000 1.704 270 L N 3.180 124.420 121.223 0.029 0.000 2.375 270 L HA 0.473 4.813 4.340 -0.001 0.000 0.271 270 L C 1.084 177.950 176.870 -0.006 0.000 1.107 270 L CA 0.856 55.702 54.840 0.010 0.000 0.806 270 L CB 1.098 43.151 42.059 -0.011 0.000 1.146 270 L HN 0.110 nan 8.230 nan 0.000 0.447 271 T N 3.531 118.059 114.554 -0.044 0.000 2.841 271 T HA 0.719 5.068 4.350 -0.001 0.000 0.285 271 T C -0.750 173.857 174.700 -0.154 0.000 0.991 271 T CA -0.391 61.605 62.100 -0.173 0.000 0.966 271 T CB 0.999 69.823 68.868 -0.072 0.000 0.962 271 T HN 0.142 nan 8.240 nan 0.000 0.438 272 L N 2.767 123.851 121.223 -0.232 0.000 2.354 272 L HA 0.711 5.050 4.340 -0.001 0.000 0.269 272 L C 0.223 177.066 176.870 -0.045 0.000 1.005 272 L CA -0.719 54.054 54.840 -0.112 0.000 0.819 272 L CB 1.966 43.965 42.059 -0.099 0.000 1.311 272 L HN 0.389 nan 8.230 nan 0.000 0.423 273 R N 0.314 120.860 120.500 0.078 0.000 2.854 273 R HA 0.308 4.647 4.340 -0.001 0.000 0.271 273 R C -1.326 175.153 176.300 0.297 0.000 0.994 273 R CA -0.779 55.449 56.100 0.213 0.000 0.945 273 R CB 2.002 32.396 30.300 0.156 0.000 1.194 273 R HN 0.728 nan 8.270 nan 0.000 0.476 274 W N 3.534 124.962 121.300 0.214 0.000 2.347 274 W HA -0.008 4.653 4.660 0.001 0.000 0.333 274 W C -1.079 175.500 176.519 0.100 0.000 1.383 274 W CA 0.413 57.860 57.345 0.170 0.000 1.283 274 W CB 0.565 30.137 29.460 0.186 0.000 1.253 274 W HN 0.540 nan 8.180 nan 0.000 0.563 275 E N 7.349 127.182 120.200 -0.613 0.000 2.173 275 E HA 0.204 4.553 4.350 -0.001 0.000 0.249 275 E C -1.816 174.049 176.600 -1.224 0.000 0.923 275 E CA -1.676 54.300 56.400 -0.706 0.000 0.754 275 E CB 0.933 30.437 29.700 -0.326 0.000 1.177 275 E HN 0.270 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.587 63.100 -0.856 0.000 0.800 276 P CB 0.000 31.455 31.700 -0.408 0.000 0.726