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 1vgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFIAVGYVDD TQFVRFDSDA DNPRFEPRAP DATA SEQUENCE WMEQEGPEYW EEQTQRAKSD EQWFRVSLRT AQRYYNQSKG GSHTFQRMFG DATA SEQUENCE cDVGSDWRLL RGYQQFAYDG RDYIALNEDL KTWTAADTAA LITRRKWEQA DATA SEQUENCE GDAEYYRAYL EGEcVEWLRR YLELGNETLL RTDSPKAHVT YHPRSQVDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEDLTQDMEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE LGKEQNYTcH VHHKGLPEPL TLRW 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 0.000 174.875 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.130 45.100 0.051 0.000 0.502 2 P HA 0.476 nan 4.420 nan 0.000 0.281 2 P C -1.074 175.887 177.300 -0.566 0.000 1.249 2 P CA -0.147 62.818 63.100 -0.225 0.000 0.810 2 P CB 1.512 33.146 31.700 -0.110 0.000 1.008 3 H N -0.645 118.362 119.070 -0.106 0.000 2.985 3 H HA 0.495 5.051 4.556 -0.001 0.000 0.360 3 H C -0.212 175.057 175.328 -0.098 0.000 1.221 3 H CA -0.456 55.505 56.048 -0.144 0.000 1.121 3 H CB 2.286 31.852 29.762 -0.327 0.000 1.854 3 H HN 0.533 nan 8.280 nan 0.000 0.551 4 S N 0.937 116.685 115.700 0.079 0.000 2.595 4 S HA 0.576 5.046 4.470 -0.001 0.000 0.281 4 S C -1.381 173.262 174.600 0.072 0.000 1.117 4 S CA -0.897 57.343 58.200 0.066 0.000 0.873 4 S CB 2.381 65.620 63.200 0.065 0.000 1.108 4 S HN 0.380 nan 8.310 nan 0.000 0.477 5 L N 1.544 122.814 121.223 0.078 0.000 2.376 5 L HA 0.783 5.123 4.340 -0.001 0.000 0.275 5 L C -1.150 175.732 176.870 0.021 0.000 0.987 5 L CA -0.274 54.617 54.840 0.084 0.000 0.828 5 L CB 1.360 43.519 42.059 0.167 0.000 1.249 5 L HN 0.790 nan 8.230 nan 0.000 0.409 6 R N 4.374 124.826 120.500 -0.080 0.000 2.673 6 R HA 0.476 4.816 4.340 -0.001 0.000 0.281 6 R C -1.742 174.193 176.300 -0.609 0.000 0.991 6 R CA -0.602 55.298 56.100 -0.333 0.000 0.896 6 R CB 1.856 31.948 30.300 -0.347 0.000 1.201 6 R HN 0.593 nan 8.270 nan 0.000 0.457 7 Y N 1.304 121.123 120.300 -0.802 0.000 2.393 7 Y HA 0.508 5.057 4.550 -0.001 0.000 0.341 7 Y C -0.279 175.114 175.900 -0.844 0.000 0.988 7 Y CA -0.663 57.036 58.100 -0.668 0.000 1.078 7 Y CB 1.664 39.585 38.460 -0.898 0.000 1.203 7 Y HN 0.362 nan 8.280 nan 0.000 0.453 8 F N 2.463 122.481 119.950 0.115 0.000 2.427 8 F HA 0.615 5.142 4.527 -0.001 0.000 0.348 8 F C -0.691 175.159 175.800 0.082 0.000 1.125 8 F CA -1.097 56.953 58.000 0.084 0.000 0.989 8 F CB 1.230 40.266 39.000 0.060 0.000 1.165 8 F HN 0.042 nan 8.300 nan 0.000 0.442 9 V N 2.326 122.353 119.914 0.189 0.000 2.495 9 V HA 0.653 4.773 4.120 -0.001 0.000 0.298 9 V C -0.358 175.726 176.094 -0.016 0.000 1.031 9 V CA -0.577 61.727 62.300 0.007 0.000 0.871 9 V CB 2.067 33.924 31.823 0.057 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.432 10 T N 3.522 117.947 114.554 -0.214 0.000 2.881 10 T HA 0.767 5.117 4.350 -0.001 0.000 0.290 10 T C -0.370 174.224 174.700 -0.178 0.000 1.000 10 T CA -0.394 61.660 62.100 -0.077 0.000 0.978 10 T CB 1.748 70.612 68.868 -0.008 0.000 0.997 10 T HN 0.970 nan 8.240 nan 0.000 0.443 11 A N 2.571 125.428 122.820 0.062 0.000 2.343 11 A HA 0.824 5.144 4.320 -0.001 0.000 0.316 11 A C -0.899 176.845 177.584 0.267 0.000 1.104 11 A CA -0.687 51.467 52.037 0.194 0.000 0.768 11 A CB 1.154 20.407 19.000 0.421 0.000 1.213 11 A HN 0.682 nan 8.150 nan 0.000 0.456 12 V N 2.776 122.810 119.914 0.200 0.000 2.482 12 V HA 0.422 4.541 4.120 -0.001 0.000 0.295 12 V C 0.421 176.609 176.094 0.157 0.000 1.026 12 V CA -0.468 61.929 62.300 0.163 0.000 0.856 12 V CB 1.506 33.384 31.823 0.091 0.000 1.001 12 V HN 1.092 nan 8.190 nan 0.000 0.424 13 S N 4.858 120.665 115.700 0.178 0.000 2.585 13 S HA 0.580 5.049 4.470 -0.001 0.000 0.273 13 S C 0.119 174.777 174.600 0.097 0.000 1.339 13 S CA -0.718 57.573 58.200 0.151 0.000 1.028 13 S CB 0.652 63.964 63.200 0.188 0.000 0.906 13 S HN 0.881 nan 8.310 nan 0.000 0.528 14 R N -0.133 120.414 120.500 0.079 0.000 2.639 14 R HA 0.365 4.704 4.340 -0.001 0.000 0.273 14 R C -3.387 172.941 176.300 0.048 0.000 1.732 14 R CA -1.766 54.364 56.100 0.051 0.000 1.586 14 R CB -0.013 30.312 30.300 0.042 0.000 1.263 14 R HN 0.333 nan 8.270 nan 0.000 0.615 15 P HA -0.030 nan 4.420 nan 0.000 0.258 15 P C 0.949 178.268 177.300 0.032 0.000 1.172 15 P CA 1.715 64.843 63.100 0.047 0.000 0.762 15 P CB 0.762 32.494 31.700 0.053 0.000 0.764 16 G N 2.821 111.638 108.800 0.028 0.000 2.199 16 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.254 16 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.254 16 G C 0.425 175.336 174.900 0.018 0.000 0.982 16 G CA 0.102 45.214 45.100 0.021 0.000 0.632 16 G HN 0.513 nan 8.290 nan 0.000 0.529 17 L N 0.238 121.475 121.223 0.022 0.000 3.122 17 L HA 0.591 4.931 4.340 -0.001 0.000 0.274 17 L C 1.196 178.080 176.870 0.023 0.000 1.222 17 L CA 0.154 55.005 54.840 0.019 0.000 1.028 17 L CB 0.215 42.285 42.059 0.017 0.000 1.386 17 L HN 1.112 nan 8.230 nan 0.000 0.578 18 G N -0.098 108.718 108.800 0.027 0.000 2.384 18 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.668 18 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.668 18 G C -0.910 174.015 174.900 0.042 0.000 1.280 18 G CA -0.971 44.147 45.100 0.030 0.000 0.992 18 G HN -0.051 nan 8.290 nan 0.000 0.512 19 E N 0.639 120.866 120.200 0.045 0.000 2.408 19 E HA 0.363 4.712 4.350 -0.001 0.000 0.259 19 E C -1.941 174.708 176.600 0.082 0.000 1.110 19 E CA -1.083 55.352 56.400 0.059 0.000 0.929 19 E CB 0.101 29.833 29.700 0.054 0.000 0.971 19 E HN 0.246 nan 8.360 nan 0.000 0.438 20 P HA 0.007 nan 4.420 nan 0.000 0.267 20 P C -0.112 177.281 177.300 0.156 0.000 1.200 20 P CA 0.280 63.465 63.100 0.142 0.000 0.772 20 P CB 0.442 32.257 31.700 0.190 0.000 0.855 21 R N 2.818 123.400 120.500 0.137 0.000 2.438 21 R HA 0.382 4.721 4.340 -0.001 0.000 0.287 21 R C -1.113 175.303 176.300 0.194 0.000 1.077 21 R CA -0.192 55.987 56.100 0.133 0.000 1.034 21 R CB 0.018 30.363 30.300 0.074 0.000 0.993 21 R HN 0.404 nan 8.270 nan 0.000 0.459 22 F N 6.082 126.062 119.950 0.050 0.000 2.536 22 F HA 0.521 5.047 4.527 -0.001 0.000 0.322 22 F C -1.436 174.407 175.800 0.071 0.000 1.144 22 F CA -0.727 57.286 58.000 0.022 0.000 0.924 22 F CB 1.028 40.044 39.000 0.028 0.000 1.181 22 F HN 0.341 nan 8.300 nan 0.000 0.438 23 I N 5.474 125.695 120.570 -0.582 0.000 2.582 23 I HA 0.748 4.918 4.170 -0.001 0.000 0.292 23 I C -0.917 174.887 176.117 -0.522 0.000 1.066 23 I CA -0.983 60.094 61.300 -0.371 0.000 1.053 23 I CB 2.137 40.039 38.000 -0.163 0.000 1.241 23 I HN 0.745 nan 8.210 nan 0.000 0.421 24 A N 5.620 128.276 122.820 -0.274 0.000 2.374 24 A HA 0.873 5.192 4.320 -0.001 0.000 0.305 24 A C -0.878 176.785 177.584 0.132 0.000 1.053 24 A CA -0.619 51.369 52.037 -0.081 0.000 0.726 24 A CB 1.657 20.650 19.000 -0.011 0.000 1.229 24 A HN 0.642 nan 8.150 nan 0.000 0.431 25 V N -0.038 120.027 119.914 0.251 0.000 2.735 25 V HA 1.001 5.120 4.120 -0.001 0.000 0.310 25 V C 0.128 176.395 176.094 0.288 0.000 1.061 25 V CA -0.078 62.365 62.300 0.239 0.000 0.913 25 V CB 1.477 33.422 31.823 0.203 0.000 1.005 25 V HN 1.446 nan 8.190 nan 0.000 0.428 26 G N 2.043 110.822 108.800 -0.036 0.000 2.448 26 G HA2 0.726 4.685 3.960 -0.001 0.000 0.324 26 G HA3 0.726 4.685 3.960 -0.001 0.000 0.324 26 G C -2.016 172.821 174.900 -0.106 0.000 1.203 26 G CA -0.689 44.181 45.100 -0.384 0.000 0.954 26 G HN 0.696 nan 8.290 nan 0.000 0.480 27 Y N -0.261 120.152 120.300 0.188 0.000 2.512 27 Y HA 0.537 5.086 4.550 -0.001 0.000 0.348 27 Y C -0.231 175.817 175.900 0.245 0.000 0.990 27 Y CA -0.793 57.530 58.100 0.371 0.000 1.033 27 Y CB 2.931 41.586 38.460 0.324 0.000 1.259 27 Y HN 0.372 nan 8.280 nan 0.000 0.461 28 V N 3.981 124.092 119.914 0.328 0.000 2.378 28 V HA 0.328 4.447 4.120 -0.001 0.000 0.288 28 V C -0.391 175.867 176.094 0.273 0.000 1.016 28 V CA -0.722 61.653 62.300 0.125 0.000 0.840 28 V CB 0.858 32.644 31.823 -0.062 0.000 0.994 28 V HN 0.976 nan 8.190 nan 0.000 0.431 29 D N 3.301 123.840 120.400 0.232 0.000 3.685 29 D HA -0.226 4.413 4.640 -0.001 0.000 0.152 29 D C 0.558 177.042 176.300 0.306 0.000 0.966 29 D CA 1.736 55.876 54.000 0.232 0.000 1.085 29 D CB -0.322 40.648 40.800 0.284 0.000 0.521 29 D HN 0.697 nan 8.370 nan 0.000 0.543 30 D N 0.439 121.066 120.400 0.378 0.000 2.427 30 D HA 0.138 4.778 4.640 -0.001 0.000 0.224 30 D C -0.268 176.494 176.300 0.771 0.000 1.157 30 D CA 0.420 54.710 54.000 0.482 0.000 0.828 30 D CB 0.144 41.091 40.800 0.246 0.000 0.974 30 D HN 0.037 nan 8.370 nan 0.000 0.498 31 T N 1.085 116.039 114.554 0.667 0.000 2.772 31 T HA 0.150 4.500 4.350 -0.001 0.000 0.288 31 T C 0.082 174.933 174.700 0.253 0.000 0.994 31 T CA -0.521 61.854 62.100 0.458 0.000 0.951 31 T CB 2.282 71.384 68.868 0.389 0.000 0.933 31 T HN -0.007 nan 8.240 nan 0.000 0.447 32 Q N 2.687 122.404 119.800 -0.139 0.000 2.364 32 Q HA 0.251 4.590 4.340 -0.001 0.000 0.267 32 Q C -0.087 175.813 176.000 -0.166 0.000 0.999 32 Q CA 0.100 55.513 55.803 -0.649 0.000 0.886 32 Q CB 0.324 28.632 28.738 -0.716 0.000 1.243 32 Q HN 0.862 nan 8.270 nan 0.000 0.415 33 F N 2.169 121.894 119.950 -0.375 0.000 2.880 33 F HA 0.335 4.862 4.527 -0.001 0.000 0.346 33 F C -0.689 174.965 175.800 -0.242 0.000 1.054 33 F CA -0.387 57.370 58.000 -0.404 0.000 1.151 33 F CB 0.616 39.306 39.000 -0.516 0.000 1.066 33 F HN 0.242 nan 8.300 nan 0.000 0.566 34 V N 0.340 119.811 119.914 -0.739 0.000 3.188 34 V HA 0.810 4.929 4.120 -0.001 0.000 0.305 34 V C -1.104 174.971 176.094 -0.031 0.000 1.232 34 V CA -1.141 60.988 62.300 -0.285 0.000 1.043 34 V CB 1.913 33.575 31.823 -0.269 0.000 1.068 34 V HN 0.591 nan 8.190 nan 0.000 0.439 35 R N 1.500 122.125 120.500 0.208 0.000 2.629 35 R HA 0.761 5.101 4.340 -0.001 0.000 0.266 35 R C -2.569 173.689 176.300 -0.069 0.000 1.051 35 R CA -0.599 55.558 56.100 0.096 0.000 0.895 35 R CB 2.090 32.368 30.300 -0.037 0.000 1.246 35 R HN 1.010 nan 8.270 nan 0.000 0.459 36 F N 2.452 122.120 119.950 -0.471 0.000 2.539 36 F HA 0.472 4.999 4.527 -0.001 0.000 0.318 36 F C -1.587 174.037 175.800 -0.294 0.000 1.135 36 F CA -0.709 56.937 58.000 -0.591 0.000 0.915 36 F CB 2.118 40.466 39.000 -1.087 0.000 1.176 36 F HN 0.688 nan 8.300 nan 0.000 0.440 37 D N 3.134 123.179 120.400 -0.593 0.000 2.620 37 D HA 0.173 4.813 4.640 -0.001 0.000 0.252 37 D C 0.647 176.710 176.300 -0.395 0.000 1.207 37 D CA -0.018 53.799 54.000 -0.304 0.000 0.884 37 D CB 2.110 42.782 40.800 -0.213 0.000 1.262 37 D HN 0.557 nan 8.370 nan 0.000 0.552 38 S N 2.495 118.171 115.700 -0.040 0.000 2.440 38 S HA -0.175 4.295 4.470 -0.001 0.000 0.238 38 S C 0.817 175.389 174.600 -0.047 0.000 1.010 38 S CA 0.861 59.089 58.200 0.046 0.000 0.972 38 S CB 0.061 63.431 63.200 0.283 0.000 0.774 38 S HN 0.380 nan 8.310 nan 0.000 0.501 39 D N 1.904 122.266 120.400 -0.063 0.000 2.325 39 D HA 0.493 5.133 4.640 -0.001 0.000 0.225 39 D C 0.627 176.870 176.300 -0.094 0.000 1.096 39 D CA 0.292 54.257 54.000 -0.058 0.000 0.844 39 D CB 0.265 41.045 40.800 -0.033 0.000 0.925 39 D HN 0.597 nan 8.370 nan 0.000 0.513 40 A N 0.544 123.271 122.820 -0.156 0.000 2.332 40 A HA 0.132 4.452 4.320 -0.001 0.000 0.258 40 A C 1.126 178.634 177.584 -0.127 0.000 1.087 40 A CA -0.393 51.549 52.037 -0.159 0.000 0.802 40 A CB 0.611 19.472 19.000 -0.231 0.000 1.042 40 A HN -0.083 nan 8.150 nan 0.000 0.489 41 D N 0.058 120.396 120.400 -0.103 0.000 2.123 41 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 41 D C 0.506 176.758 176.300 -0.080 0.000 0.992 41 D CA 2.141 56.094 54.000 -0.078 0.000 0.833 41 D CB -0.052 40.709 40.800 -0.066 0.000 0.954 41 D HN 0.621 nan 8.370 nan 0.000 0.455 42 N N 0.235 118.873 118.700 -0.103 0.000 2.841 42 N HA 0.203 4.943 4.740 -0.001 0.000 0.257 42 N C -2.913 172.508 175.510 -0.149 0.000 1.396 42 N CA -1.645 51.349 53.050 -0.092 0.000 0.823 42 N CB 1.098 39.544 38.487 -0.069 0.000 1.162 42 N HN -0.300 nan 8.380 nan 0.000 0.503 43 P HA -0.012 nan 4.420 nan 0.000 0.255 43 P C -0.815 176.269 177.300 -0.359 0.000 1.173 43 P CA 0.622 63.457 63.100 -0.441 0.000 0.780 43 P CB 0.060 31.534 31.700 -0.377 0.000 0.758 44 R N 1.972 122.207 120.500 -0.441 0.000 2.692 44 R HA 0.443 4.783 4.340 -0.001 0.000 0.269 44 R C -1.220 175.111 176.300 0.052 0.000 1.030 44 R CA -1.017 55.079 56.100 -0.006 0.000 0.882 44 R CB 0.677 31.014 30.300 0.062 0.000 1.250 44 R HN 0.065 nan 8.270 nan 0.000 0.465 45 F N 1.534 121.712 119.950 0.379 0.000 2.538 45 F HA 0.167 4.694 4.527 -0.001 0.000 0.371 45 F C 0.275 176.175 175.800 0.167 0.000 1.087 45 F CA 0.843 59.063 58.000 0.366 0.000 1.250 45 F CB 0.927 40.196 39.000 0.449 0.000 1.110 45 F HN 0.413 nan 8.300 nan 0.000 0.570 46 E N 5.628 125.979 120.200 0.251 0.000 2.317 46 E HA 0.322 4.672 4.350 -0.001 0.000 0.270 46 E C -2.609 173.881 176.600 -0.183 0.000 0.885 46 E CA -2.378 53.867 56.400 -0.257 0.000 0.760 46 E CB 1.884 31.447 29.700 -0.229 0.000 1.227 46 E HN 0.219 nan 8.360 nan 0.000 0.434 47 P HA 0.121 nan 4.420 nan 0.000 0.275 47 P C -0.263 176.947 177.300 -0.151 0.000 1.227 47 P CA -0.289 62.755 63.100 -0.094 0.000 0.781 47 P CB 1.006 32.649 31.700 -0.095 0.000 0.906 48 R N 0.717 121.117 120.500 -0.167 0.000 2.549 48 R HA 0.457 4.796 4.340 -0.001 0.000 0.361 48 R C 0.015 176.179 176.300 -0.227 0.000 0.969 48 R CA -0.250 55.739 56.100 -0.184 0.000 1.158 48 R CB 0.859 31.053 30.300 -0.177 0.000 1.456 48 R HN 0.549 nan 8.270 nan 0.000 0.540 49 A N 1.560 124.171 122.820 -0.347 0.000 2.393 49 A HA 0.580 4.900 4.320 -0.001 0.000 0.306 49 A C -2.005 175.284 177.584 -0.491 0.000 1.050 49 A CA -1.323 50.415 52.037 -0.498 0.000 0.724 49 A CB 1.819 20.250 19.000 -0.949 0.000 1.248 49 A HN -0.188 nan 8.150 nan 0.000 0.424 50 P HA -0.162 nan 4.420 nan 0.000 0.218 50 P C 1.240 178.528 177.300 -0.019 0.000 1.148 50 P CA 1.472 64.512 63.100 -0.100 0.000 0.822 50 P CB -0.175 31.529 31.700 0.007 0.000 0.784 51 W N -1.665 119.675 121.300 0.067 0.000 2.721 51 W HA 0.097 4.756 4.660 -0.001 0.000 0.245 51 W C 1.030 177.621 176.519 0.120 0.000 1.276 51 W CA -0.001 57.390 57.345 0.076 0.000 1.342 51 W CB -1.398 28.093 29.460 0.051 0.000 1.135 51 W HN -0.120 nan 8.180 nan 0.000 0.654 52 M N 1.259 120.820 119.600 -0.065 0.000 2.514 52 M HA -0.003 4.476 4.480 -0.001 0.000 0.258 52 M C 1.484 177.970 176.300 0.310 0.000 1.119 52 M CA 0.833 56.206 55.300 0.123 0.000 1.111 52 M CB -0.859 31.781 32.600 0.067 0.000 1.390 52 M HN 0.093 nan 8.290 nan 0.000 0.475 53 E N 0.300 120.616 120.200 0.192 0.000 2.396 53 E HA -0.204 4.146 4.350 -0.001 0.000 0.200 53 E C 1.595 178.335 176.600 0.233 0.000 1.023 53 E CA 0.736 57.251 56.400 0.192 0.000 0.857 53 E CB -0.042 29.710 29.700 0.085 0.000 0.775 53 E HN 0.608 nan 8.360 nan 0.000 0.525 54 Q N 0.271 120.210 119.800 0.232 0.000 2.432 54 Q HA -0.007 4.332 4.340 -0.001 0.000 0.205 54 Q C 0.159 176.269 176.000 0.184 0.000 0.945 54 Q CA 0.417 56.337 55.803 0.194 0.000 0.924 54 Q CB 0.347 29.196 28.738 0.185 0.000 1.016 54 Q HN 0.146 nan 8.270 nan 0.000 0.503 55 E N 0.933 121.253 120.200 0.201 0.000 2.283 55 E HA 0.244 4.594 4.350 -0.001 0.000 0.278 55 E C 0.045 176.803 176.600 0.263 0.000 1.027 55 E CA -0.048 56.380 56.400 0.047 0.000 0.843 55 E CB 1.299 30.698 29.700 -0.502 0.000 1.062 55 E HN 0.185 nan 8.360 nan 0.000 0.401 56 G N 2.726 111.644 108.800 0.196 0.000 2.588 56 G HA2 0.196 4.155 3.960 -0.001 0.000 0.281 56 G HA3 0.196 4.155 3.960 -0.001 0.000 0.281 56 G C -1.640 173.487 174.900 0.378 0.000 1.236 56 G CA -1.041 44.229 45.100 0.283 0.000 0.969 56 G HN 0.272 nan 8.290 nan 0.000 0.504 57 P HA -0.132 nan 4.420 nan 0.000 0.216 57 P C 1.483 178.943 177.300 0.268 0.000 1.154 57 P CA 1.437 64.740 63.100 0.337 0.000 0.865 57 P CB 0.229 32.056 31.700 0.212 0.000 0.789 58 E N -2.332 117.985 120.200 0.196 0.000 2.204 58 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 58 E C 1.906 178.564 176.600 0.098 0.000 0.989 58 E CA 0.670 57.153 56.400 0.139 0.000 0.824 58 E CB -0.463 29.311 29.700 0.124 0.000 0.756 58 E HN 0.375 nan 8.360 nan 0.000 0.477 59 Y N -0.250 120.017 120.300 -0.055 0.000 2.153 59 Y HA -0.214 4.335 4.550 -0.001 0.000 0.289 59 Y C 1.631 177.372 175.900 -0.264 0.000 1.127 59 Y CA 1.542 59.490 58.100 -0.252 0.000 1.131 59 Y CB -0.357 37.830 38.460 -0.454 0.000 0.995 59 Y HN 0.015 nan 8.280 nan 0.000 0.505 60 W N 1.102 122.494 121.300 0.153 0.000 2.363 60 W HA -0.110 4.549 4.660 -0.001 0.000 0.296 60 W C 2.241 178.777 176.519 0.029 0.000 1.212 60 W CA 1.402 58.795 57.345 0.079 0.000 1.260 60 W CB -0.270 29.301 29.460 0.184 0.000 1.131 60 W HN 0.127 nan 8.180 nan 0.000 0.530 61 E N 0.188 120.520 120.200 0.220 0.000 2.072 61 E HA -0.247 4.103 4.350 -0.001 0.000 0.191 61 E C 1.892 178.529 176.600 0.061 0.000 0.985 61 E CA 1.492 57.980 56.400 0.147 0.000 0.801 61 E CB -0.223 29.547 29.700 0.116 0.000 0.750 61 E HN 0.126 nan 8.360 nan 0.000 0.452 62 E N 0.913 121.093 120.200 -0.033 0.000 2.072 62 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 62 E C 2.034 178.550 176.600 -0.141 0.000 0.985 62 E CA 1.259 57.603 56.400 -0.093 0.000 0.801 62 E CB 0.009 29.626 29.700 -0.139 0.000 0.750 62 E HN 0.094 nan 8.360 nan 0.000 0.452 63 Q N -0.169 119.472 119.800 -0.264 0.000 2.084 63 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 63 Q C 2.304 178.422 176.000 0.197 0.000 0.978 63 Q CA 1.950 57.592 55.803 -0.268 0.000 0.844 63 Q CB -0.810 27.535 28.738 -0.655 0.000 0.898 63 Q HN 0.334 nan 8.270 nan 0.000 0.426 64 T N 1.295 116.032 114.554 0.305 0.000 2.746 64 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 64 T C 1.833 176.622 174.700 0.147 0.000 1.039 64 T CA 1.652 63.973 62.100 0.369 0.000 1.142 64 T CB -0.103 68.973 68.868 0.347 0.000 0.866 64 T HN 0.185 nan 8.240 nan 0.000 0.444 65 Q N 1.186 121.032 119.800 0.078 0.000 2.079 65 Q HA 0.015 4.354 4.340 -0.001 0.000 0.200 65 Q C 2.274 178.250 176.000 -0.040 0.000 0.974 65 Q CA 1.522 57.332 55.803 0.012 0.000 0.840 65 Q CB -0.204 28.539 28.738 0.008 0.000 0.898 65 Q HN 0.421 nan 8.270 nan 0.000 0.430 66 R N -0.479 119.996 120.500 -0.041 0.000 2.096 66 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 66 R C 2.229 178.478 176.300 -0.086 0.000 1.127 66 R CA 1.148 57.205 56.100 -0.071 0.000 0.968 66 R CB -0.493 29.748 30.300 -0.098 0.000 0.861 66 R HN 0.336 nan 8.270 nan 0.000 0.440 67 A N 1.585 124.356 122.820 -0.082 0.000 1.902 67 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 67 A C 1.897 179.127 177.584 -0.590 0.000 1.181 67 A CA 1.334 53.172 52.037 -0.333 0.000 0.623 67 A CB -0.220 18.293 19.000 -0.811 0.000 0.818 67 A HN 0.196 nan 8.150 nan 0.000 0.443 68 K N -0.160 119.979 120.400 -0.435 0.000 2.148 68 K HA -0.038 4.281 4.320 -0.001 0.000 0.204 68 K C 2.314 178.768 176.600 -0.244 0.000 1.050 68 K CA 1.310 57.399 56.287 -0.329 0.000 0.942 68 K CB -0.162 32.273 32.500 -0.109 0.000 0.724 68 K HN 0.396 nan 8.250 nan 0.000 0.446 69 S N 1.297 116.900 115.700 -0.162 0.000 2.368 69 S HA -0.157 4.312 4.470 -0.001 0.000 0.224 69 S C 1.576 176.137 174.600 -0.065 0.000 1.029 69 S CA 1.466 59.611 58.200 -0.091 0.000 0.988 69 S CB -0.221 62.940 63.200 -0.065 0.000 0.838 69 S HN 0.286 nan 8.310 nan 0.000 0.462 70 D N 1.111 121.451 120.400 -0.099 0.000 2.178 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 70 D C 1.963 178.277 176.300 0.024 0.000 0.974 70 D CA 0.900 54.937 54.000 0.062 0.000 0.841 70 D CB -0.193 40.697 40.800 0.151 0.000 0.953 70 D HN 0.511 nan 8.370 nan 0.000 0.478 71 E N -0.435 119.389 120.200 -0.627 0.000 2.085 71 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 71 E C 1.822 178.316 176.600 -0.176 0.000 0.994 71 E CA 0.995 56.855 56.400 -0.900 0.000 0.801 71 E CB 0.136 29.248 29.700 -0.981 0.000 0.743 71 E HN 0.237 nan 8.360 nan 0.000 0.453 72 Q N -0.617 119.128 119.800 -0.092 0.000 2.172 72 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 72 Q C 1.713 177.731 176.000 0.030 0.000 0.964 72 Q CA 1.093 56.884 55.803 -0.021 0.000 0.855 72 Q CB -0.505 28.213 28.738 -0.033 0.000 0.918 72 Q HN 0.500 nan 8.270 nan 0.000 0.444 73 W N 0.530 121.783 121.300 -0.078 0.000 2.358 73 W HA -0.198 4.461 4.660 -0.001 0.000 0.303 73 W C 1.528 177.935 176.519 -0.186 0.000 1.208 73 W CA 1.274 58.538 57.345 -0.134 0.000 1.274 73 W CB -0.317 29.062 29.460 -0.136 0.000 1.138 73 W HN 0.031 nan 8.180 nan 0.000 0.515 74 F N 0.391 120.444 119.950 0.172 0.000 2.234 74 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 74 F C 2.500 178.231 175.800 -0.114 0.000 1.087 74 F CA 1.797 59.836 58.000 0.066 0.000 1.340 74 F CB -0.768 38.443 39.000 0.351 0.000 1.031 74 F HN -0.247 nan 8.300 nan 0.000 0.500 75 R N -0.326 120.222 120.500 0.081 0.000 2.081 75 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 75 R C 2.144 178.362 176.300 -0.138 0.000 1.131 75 R CA 1.511 57.614 56.100 0.004 0.000 0.960 75 R CB -0.838 29.462 30.300 -0.000 0.000 0.856 75 R HN 0.170 nan 8.270 nan 0.000 0.436 76 V N 0.369 120.124 119.914 -0.266 0.000 2.307 76 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 76 V C 2.155 177.918 176.094 -0.552 0.000 1.045 76 V CA 1.905 63.974 62.300 -0.385 0.000 1.024 76 V CB -0.304 31.246 31.823 -0.455 0.000 0.651 76 V HN 0.282 nan 8.190 nan 0.000 0.449 77 S N -0.017 115.172 115.700 -0.852 0.000 2.382 77 S HA -0.082 4.387 4.470 -0.001 0.000 0.228 77 S C 1.905 176.138 174.600 -0.612 0.000 1.027 77 S CA 1.324 58.859 58.200 -1.107 0.000 0.991 77 S CB -0.329 61.654 63.200 -2.028 0.000 0.823 77 S HN 0.443 nan 8.310 nan 0.000 0.469 78 L N 0.793 121.855 121.223 -0.268 0.000 2.046 78 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 78 L C 2.687 179.521 176.870 -0.059 0.000 1.077 78 L CA 1.280 56.173 54.840 0.088 0.000 0.747 78 L CB -0.351 41.834 42.059 0.211 0.000 0.896 78 L HN 0.207 nan 8.230 nan 0.000 0.432 79 R N -0.975 119.434 120.500 -0.152 0.000 2.075 79 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 79 R C 2.316 178.454 176.300 -0.270 0.000 1.126 79 R CA 1.770 57.771 56.100 -0.165 0.000 0.963 79 R CB -0.577 29.631 30.300 -0.153 0.000 0.858 79 R HN 0.275 nan 8.270 nan 0.000 0.435 80 T N 0.903 115.207 114.554 -0.416 0.000 2.708 80 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 80 T C 1.948 176.203 174.700 -0.742 0.000 1.037 80 T CA 1.505 63.227 62.100 -0.630 0.000 1.146 80 T CB -0.311 68.093 68.868 -0.774 0.000 0.865 80 T HN 0.386 nan 8.240 nan 0.000 0.435 81 A N 1.192 123.654 122.820 -0.597 0.000 1.908 81 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 81 A C 2.256 179.696 177.584 -0.241 0.000 1.181 81 A CA 2.072 53.795 52.037 -0.522 0.000 0.627 81 A CB -0.821 17.633 19.000 -0.910 0.000 0.818 81 A HN 0.596 nan 8.150 nan 0.000 0.445 82 Q N -0.813 118.869 119.800 -0.198 0.000 2.170 82 Q HA -0.200 4.139 4.340 -0.001 0.000 0.203 82 Q C 2.359 178.342 176.000 -0.029 0.000 0.976 82 Q CA 1.500 57.260 55.803 -0.071 0.000 0.858 82 Q CB -0.124 28.561 28.738 -0.089 0.000 0.907 82 Q HN 0.667 nan 8.270 nan 0.000 0.433 83 R N -0.796 119.636 120.500 -0.113 0.000 2.057 83 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 83 R C 2.090 178.407 176.300 0.028 0.000 1.136 83 R CA 1.367 57.428 56.100 -0.065 0.000 0.952 83 R CB -0.248 29.973 30.300 -0.132 0.000 0.848 83 R HN 0.350 nan 8.270 nan 0.000 0.430 84 Y N -0.315 119.885 120.300 -0.167 0.000 2.151 84 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 84 Y C 1.820 177.547 175.900 -0.289 0.000 1.166 84 Y CA 0.965 58.901 58.100 -0.273 0.000 1.163 84 Y CB -0.848 37.356 38.460 -0.427 0.000 0.974 84 Y HN 0.155 nan 8.280 nan 0.000 0.511 85 Y N 0.032 120.402 120.300 0.117 0.000 2.490 85 Y HA 0.078 4.628 4.550 -0.001 0.000 0.281 85 Y C 1.003 176.940 175.900 0.062 0.000 1.174 85 Y CA -0.072 58.082 58.100 0.090 0.000 1.295 85 Y CB -0.723 37.806 38.460 0.116 0.000 1.062 85 Y HN 0.145 nan 8.280 nan 0.000 0.522 86 N N 1.552 120.341 118.700 0.149 0.000 2.688 86 N HA -0.254 4.485 4.740 -0.001 0.000 0.258 86 N C -0.883 174.693 175.510 0.110 0.000 1.016 86 N CA 0.522 53.631 53.050 0.098 0.000 0.747 86 N CB -0.861 37.672 38.487 0.076 0.000 0.895 86 N HN 0.500 nan 8.380 nan 0.000 0.543 87 Q N -0.068 119.799 119.800 0.112 0.000 2.214 87 Q HA 0.416 4.755 4.340 -0.001 0.000 0.251 87 Q C 0.327 176.379 176.000 0.086 0.000 0.936 87 Q CA -0.451 55.416 55.803 0.108 0.000 0.894 87 Q CB 1.109 29.906 28.738 0.098 0.000 1.252 87 Q HN 0.575 nan 8.270 nan 0.000 0.448 88 S N 1.187 116.946 115.700 0.099 0.000 2.576 88 S HA 0.222 4.692 4.470 -0.001 0.000 0.276 88 S C -0.088 174.571 174.600 0.099 0.000 1.339 88 S CA -0.623 57.626 58.200 0.082 0.000 1.039 88 S CB 0.857 64.101 63.200 0.074 0.000 0.902 88 S HN 0.381 nan 8.310 nan 0.000 0.516 89 K N 0.598 121.041 120.400 0.073 0.000 2.117 89 K HA 0.512 4.832 4.320 -0.001 0.000 0.240 89 K C 1.342 177.992 176.600 0.084 0.000 1.031 89 K CA 0.074 56.408 56.287 0.078 0.000 0.909 89 K CB 0.236 32.765 32.500 0.049 0.000 1.097 89 K HN 1.062 nan 8.250 nan 0.000 0.492 90 G N -0.233 108.618 108.800 0.086 0.000 2.241 90 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.244 90 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.244 90 G C 0.462 175.405 174.900 0.073 0.000 0.998 90 G CA -0.058 45.082 45.100 0.067 0.000 0.621 90 G HN 0.831 nan 8.290 nan 0.000 0.519 91 G N 0.131 109.006 108.800 0.124 0.000 2.467 91 G HA2 0.522 4.482 3.960 -0.001 0.000 0.257 91 G HA3 0.522 4.482 3.960 -0.001 0.000 0.257 91 G C 0.193 175.110 174.900 0.028 0.000 1.227 91 G CA 1.032 46.170 45.100 0.064 0.000 0.835 91 G HN 1.163 nan 8.290 nan 0.000 0.556 92 S N 0.954 116.554 115.700 -0.167 0.000 2.475 92 S HA 0.458 4.927 4.470 -0.001 0.000 0.281 92 S C -0.240 174.145 174.600 -0.357 0.000 1.198 92 S CA -0.750 57.380 58.200 -0.118 0.000 1.063 92 S CB 0.068 63.215 63.200 -0.088 0.000 0.972 92 S HN 0.603 nan 8.310 nan 0.000 0.486 93 H N 2.059 121.147 119.070 0.030 0.000 2.855 93 H HA 0.523 5.078 4.556 -0.001 0.000 0.363 93 H C -0.633 174.709 175.328 0.022 0.000 1.185 93 H CA -0.693 55.335 56.048 -0.034 0.000 1.174 93 H CB 2.014 31.782 29.762 0.009 0.000 1.857 93 H HN 0.516 nan 8.280 nan 0.000 0.565 94 T N 1.503 116.088 114.554 0.052 0.000 2.886 94 T HA 0.381 4.730 4.350 -0.001 0.000 0.292 94 T C -1.009 173.807 174.700 0.193 0.000 1.012 94 T CA -0.553 61.622 62.100 0.124 0.000 0.982 94 T CB 1.113 69.996 68.868 0.026 0.000 1.018 94 T HN 0.260 nan 8.240 nan 0.000 0.451 95 F N 1.928 122.102 119.950 0.374 0.000 2.507 95 F HA 0.544 5.071 4.527 -0.001 0.000 0.325 95 F C 0.025 176.169 175.800 0.575 0.000 1.116 95 F CA -0.570 57.756 58.000 0.543 0.000 0.930 95 F CB 1.873 41.269 39.000 0.660 0.000 1.146 95 F HN 0.433 nan 8.300 nan 0.000 0.447 96 Q N 4.117 124.366 119.800 0.748 0.000 2.413 96 Q HA 0.576 4.916 4.340 -0.001 0.000 0.276 96 Q C -1.267 175.146 176.000 0.688 0.000 1.099 96 Q CA -1.180 54.982 55.803 0.598 0.000 0.814 96 Q CB 3.320 32.260 28.738 0.338 0.000 1.379 96 Q HN 0.607 nan 8.270 nan 0.000 0.436 97 R N 2.129 122.930 120.500 0.500 0.000 2.604 97 R HA 0.577 4.916 4.340 -0.001 0.000 0.281 97 R C -1.768 174.609 176.300 0.129 0.000 1.020 97 R CA -0.579 55.639 56.100 0.197 0.000 0.899 97 R CB 1.674 32.147 30.300 0.288 0.000 1.205 97 R HN 0.595 nan 8.270 nan 0.000 0.450 98 M N 6.061 125.661 119.600 0.001 0.000 2.327 98 M HA 0.456 4.936 4.480 -0.001 0.000 0.298 98 M C -2.010 174.302 176.300 0.021 0.000 1.065 98 M CA -0.692 54.555 55.300 -0.088 0.000 0.916 98 M CB 1.589 34.129 32.600 -0.100 0.000 1.630 98 M HN 0.684 nan 8.290 nan 0.000 0.442 99 F N 1.636 121.522 119.950 -0.107 0.000 2.668 99 F HA 0.952 5.479 4.527 -0.001 0.000 0.309 99 F C -0.482 175.414 175.800 0.160 0.000 1.117 99 F CA -0.066 57.959 58.000 0.041 0.000 0.951 99 F CB 1.353 40.363 39.000 0.017 0.000 1.323 99 F HN 0.854 nan 8.300 nan 0.000 0.451 100 G N -0.379 108.665 108.800 0.408 0.000 2.352 100 G HA2 0.475 4.434 3.960 -0.001 0.000 0.283 100 G HA3 0.475 4.434 3.960 -0.001 0.000 0.283 100 G C -1.957 173.150 174.900 0.344 0.000 1.308 100 G CA -0.413 44.883 45.100 0.325 0.000 0.892 100 G HN 1.868 nan 8.290 nan 0.000 0.504 101 c N -0.818 117.926 118.600 0.241 0.000 2.686 101 c HA 0.834 5.403 4.570 -0.001 0.000 0.318 101 c C -1.331 172.850 174.090 0.151 0.000 1.160 101 c CA -1.303 55.138 56.329 0.187 0.000 1.396 101 c CB 1.444 44.006 42.510 0.085 0.000 1.924 101 c HN 0.708 nan 8.230 nan 0.000 0.471 102 D N 1.722 122.215 120.400 0.155 0.000 2.192 102 D HA 0.635 5.274 4.640 -0.001 0.000 0.246 102 D C 0.162 176.492 176.300 0.050 0.000 1.042 102 D CA -0.057 54.008 54.000 0.109 0.000 0.847 102 D CB 2.101 42.993 40.800 0.153 0.000 1.186 102 D HN 0.852 nan 8.370 nan 0.000 0.461 103 V N -0.833 119.092 119.914 0.018 0.000 3.019 103 V HA 0.994 5.113 4.120 -0.001 0.000 0.317 103 V C 0.565 176.688 176.094 0.048 0.000 1.094 103 V CA -0.705 61.609 62.300 0.024 0.000 1.000 103 V CB 1.591 33.413 31.823 -0.001 0.000 1.060 103 V HN 0.478 nan 8.190 nan 0.000 0.443 104 G N 0.669 109.527 108.800 0.097 0.000 2.702 104 G HA2 0.431 4.390 3.960 -0.001 0.000 0.254 104 G HA3 0.431 4.390 3.960 -0.001 0.000 0.254 104 G C 1.074 176.111 174.900 0.228 0.000 1.380 104 G CA 0.148 45.315 45.100 0.110 0.000 1.042 104 G HN 1.510 nan 8.290 nan 0.000 0.557 105 S N -0.158 115.637 115.700 0.158 0.000 2.383 105 S HA -0.199 4.271 4.470 -0.001 0.000 0.229 105 S C 1.487 176.163 174.600 0.125 0.000 1.030 105 S CA 2.180 60.471 58.200 0.151 0.000 1.002 105 S CB -0.516 62.715 63.200 0.052 0.000 0.829 105 S HN 0.586 nan 8.310 nan 0.000 0.467 106 D N -1.204 119.261 120.400 0.109 0.000 2.324 106 D HA -0.008 4.631 4.640 -0.001 0.000 0.235 106 D C -0.289 176.133 176.300 0.203 0.000 1.095 106 D CA -0.309 53.728 54.000 0.062 0.000 0.871 106 D CB -1.065 39.758 40.800 0.038 0.000 0.906 106 D HN 0.475 nan 8.370 nan 0.000 0.522 107 W N 1.113 122.419 121.300 0.009 0.000 5.950 107 W HA -0.238 4.421 4.660 -0.001 0.000 0.383 107 W C -0.248 176.268 176.519 -0.005 0.000 1.418 107 W CA -0.307 57.048 57.345 0.017 0.000 0.994 107 W CB -2.012 27.454 29.460 0.011 0.000 2.552 107 W HN 0.070 nan 8.180 nan 0.000 1.551 108 R N 0.161 120.765 120.500 0.173 0.000 2.787 108 R HA 0.565 4.904 4.340 -0.001 0.000 0.271 108 R C 0.025 176.355 176.300 0.050 0.000 0.993 108 R CA -1.713 54.437 56.100 0.082 0.000 0.993 108 R CB 0.885 31.218 30.300 0.056 0.000 1.155 108 R HN 0.011 nan 8.270 nan 0.000 0.486 109 L N 1.867 123.100 121.223 0.017 0.000 2.578 109 L HA -0.093 4.247 4.340 -0.001 0.000 0.279 109 L C 0.618 177.489 176.870 0.002 0.000 1.227 109 L CA 0.587 55.429 54.840 0.002 0.000 0.900 109 L CB 0.287 42.335 42.059 -0.018 0.000 1.144 109 L HN 0.629 nan 8.230 nan 0.000 0.496 110 L N 3.626 124.850 121.223 0.001 0.000 2.694 110 L HA 0.484 4.824 4.340 -0.001 0.000 0.228 110 L C -0.065 176.782 176.870 -0.038 0.000 1.048 110 L CA 0.528 55.365 54.840 -0.005 0.000 0.887 110 L CB -0.006 42.063 42.059 0.016 0.000 1.265 110 L HN 0.673 nan 8.230 nan 0.000 0.492 111 R N -0.189 120.278 120.500 -0.055 0.000 2.515 111 R HA 0.588 4.928 4.340 -0.001 0.000 0.278 111 R C -0.959 175.197 176.300 -0.242 0.000 1.107 111 R CA -0.057 55.928 56.100 -0.192 0.000 0.945 111 R CB 1.420 31.595 30.300 -0.208 0.000 1.219 111 R HN 0.131 nan 8.270 nan 0.000 0.434 112 G N 2.748 111.361 108.800 -0.311 0.000 2.388 112 G HA2 0.632 4.591 3.960 -0.001 0.000 0.330 112 G HA3 0.632 4.591 3.960 -0.001 0.000 0.330 112 G C -1.425 173.274 174.900 -0.334 0.000 1.142 112 G CA -0.122 44.880 45.100 -0.165 0.000 0.908 112 G HN 0.388 nan 8.290 nan 0.000 0.473 113 Y N -0.585 119.775 120.300 0.101 0.000 2.512 113 Y HA 0.587 5.136 4.550 -0.001 0.000 0.348 113 Y C 0.002 175.980 175.900 0.129 0.000 0.990 113 Y CA -0.909 57.245 58.100 0.089 0.000 1.033 113 Y CB 3.125 41.626 38.460 0.069 0.000 1.259 113 Y HN 0.554 nan 8.280 nan 0.000 0.461 114 Q N 2.849 122.798 119.800 0.248 0.000 2.821 114 Q HA 0.345 4.685 4.340 -0.001 0.000 0.217 114 Q C -1.995 174.110 176.000 0.176 0.000 0.775 114 Q CA -0.563 55.313 55.803 0.122 0.000 0.930 114 Q CB 0.895 29.585 28.738 -0.080 0.000 1.511 114 Q HN 0.714 nan 8.270 nan 0.000 0.457 115 Q N 1.557 121.388 119.800 0.052 0.000 2.553 115 Q HA 0.783 5.123 4.340 -0.001 0.000 0.293 115 Q C -1.199 174.803 176.000 0.003 0.000 1.038 115 Q CA -0.938 55.005 55.803 0.235 0.000 0.777 115 Q CB 1.707 30.626 28.738 0.302 0.000 1.487 115 Q HN 0.316 nan 8.270 nan 0.000 0.426 116 F N -0.529 119.690 119.950 0.449 0.000 2.613 116 F HA 0.862 5.388 4.527 -0.001 0.000 0.314 116 F C -0.695 175.353 175.800 0.413 0.000 1.075 116 F CA -0.761 57.536 58.000 0.494 0.000 0.945 116 F CB 2.577 41.974 39.000 0.662 0.000 1.310 116 F HN 0.832 nan 8.300 nan 0.000 0.467 117 A N 1.107 124.239 122.820 0.519 0.000 2.475 117 A HA 0.730 5.050 4.320 -0.001 0.000 0.301 117 A C -2.480 175.131 177.584 0.044 0.000 1.059 117 A CA -0.640 51.574 52.037 0.295 0.000 0.710 117 A CB 1.355 20.487 19.000 0.219 0.000 1.288 117 A HN 0.709 nan 8.150 nan 0.000 0.408 118 Y N 1.386 121.575 120.300 -0.185 0.000 2.350 118 Y HA 0.447 4.997 4.550 -0.001 0.000 0.338 118 Y C -0.180 175.617 175.900 -0.172 0.000 0.961 118 Y CA -0.803 57.025 58.100 -0.453 0.000 1.100 118 Y CB 1.199 39.334 38.460 -0.542 0.000 1.179 118 Y HN 0.880 nan 8.280 nan 0.000 0.454 119 D N 4.592 124.642 120.400 -0.583 0.000 2.708 119 D HA -0.188 4.452 4.640 -0.001 0.000 0.236 119 D C 1.169 177.360 176.300 -0.182 0.000 1.146 119 D CA 1.916 55.666 54.000 -0.417 0.000 0.662 119 D CB -1.124 39.356 40.800 -0.533 0.000 1.059 119 D HN 1.266 nan 8.370 nan 0.000 0.428 120 G N -0.476 108.271 108.800 -0.088 0.000 2.168 120 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.263 120 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.263 120 G C 0.364 175.274 174.900 0.017 0.000 0.977 120 G CA 0.719 45.809 45.100 -0.016 0.000 0.659 120 G HN 0.547 nan 8.290 nan 0.000 0.533 121 R N 0.140 120.659 120.500 0.030 0.000 2.711 121 R HA 0.411 4.751 4.340 -0.001 0.000 0.284 121 R C -0.784 175.605 176.300 0.149 0.000 0.968 121 R CA -1.103 55.040 56.100 0.073 0.000 0.924 121 R CB 0.949 31.282 30.300 0.055 0.000 1.162 121 R HN 0.094 nan 8.270 nan 0.000 0.465 122 D N 1.418 121.913 120.400 0.158 0.000 2.571 122 D HA -0.132 4.508 4.640 -0.001 0.000 0.231 122 D C -0.016 176.447 176.300 0.271 0.000 1.133 122 D CA 0.935 55.062 54.000 0.212 0.000 0.862 122 D CB 0.503 41.402 40.800 0.165 0.000 1.179 122 D HN 0.486 nan 8.370 nan 0.000 0.474 123 Y N 2.321 122.755 120.300 0.224 0.000 2.740 123 Y HA 0.401 4.950 4.550 -0.001 0.000 0.257 123 Y C 0.126 176.151 175.900 0.209 0.000 1.064 123 Y CA 0.023 58.255 58.100 0.220 0.000 1.351 123 Y CB 0.724 39.329 38.460 0.241 0.000 1.439 123 Y HN 0.413 nan 8.280 nan 0.000 0.488 124 I N 0.841 121.662 120.570 0.418 0.000 2.775 124 I HA 0.635 4.804 4.170 -0.001 0.000 0.295 124 I C -1.878 174.600 176.117 0.600 0.000 1.287 124 I CA -0.987 60.518 61.300 0.342 0.000 1.029 124 I CB 2.023 40.114 38.000 0.151 0.000 1.282 124 I HN 0.185 nan 8.210 nan 0.000 0.426 125 A N 6.378 129.533 122.820 0.557 0.000 2.422 125 A HA 0.664 4.984 4.320 -0.001 0.000 0.302 125 A C -1.617 176.241 177.584 0.456 0.000 1.041 125 A CA -0.526 51.829 52.037 0.529 0.000 0.708 125 A CB 1.723 20.923 19.000 0.333 0.000 1.257 125 A HN 0.622 nan 8.150 nan 0.000 0.414 126 L N 2.275 123.635 121.223 0.227 0.000 2.410 126 L HA 0.278 4.617 4.340 -0.001 0.000 0.273 126 L C 0.024 176.797 176.870 -0.162 0.000 1.152 126 L CA 0.041 54.659 54.840 -0.370 0.000 0.855 126 L CB 0.082 41.847 42.059 -0.490 0.000 1.129 126 L HN 0.707 nan 8.230 nan 0.000 0.463 127 N N 2.917 121.493 118.700 -0.207 0.000 2.424 127 N HA 0.018 4.757 4.740 -0.001 0.000 0.257 127 N C 0.842 176.270 175.510 -0.137 0.000 1.250 127 N CA 0.210 53.198 53.050 -0.103 0.000 0.946 127 N CB 0.578 39.025 38.487 -0.067 0.000 1.175 127 N HN 0.746 nan 8.380 nan 0.000 0.477 128 E N 0.058 120.193 120.200 -0.110 0.000 2.267 128 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 128 E C 0.077 176.610 176.600 -0.112 0.000 0.998 128 E CA 1.441 57.759 56.400 -0.138 0.000 0.830 128 E CB -0.169 29.468 29.700 -0.106 0.000 0.751 128 E HN 0.575 nan 8.360 nan 0.000 0.491 129 D N 1.468 121.814 120.400 -0.090 0.000 2.371 129 D HA -0.139 4.500 4.640 -0.001 0.000 0.221 129 D C 1.217 177.469 176.300 -0.081 0.000 0.986 129 D CA 0.475 54.433 54.000 -0.070 0.000 0.899 129 D CB -0.407 40.363 40.800 -0.050 0.000 0.902 129 D HN 0.433 nan 8.370 nan 0.000 0.530 130 L N -1.783 119.367 121.223 -0.121 0.000 4.179 130 L HA -0.331 4.008 4.340 -0.001 0.000 0.418 130 L C 1.026 177.830 176.870 -0.110 0.000 1.168 130 L CA 1.079 55.848 54.840 -0.118 0.000 0.972 130 L CB -1.725 40.303 42.059 -0.052 0.000 2.005 130 L HN 0.199 nan 8.230 nan 0.000 0.935 131 K N -1.092 119.228 120.400 -0.133 0.000 2.493 131 K HA 0.163 4.482 4.320 -0.001 0.000 0.201 131 K C 0.952 177.476 176.600 -0.126 0.000 1.355 131 K CA 0.930 57.170 56.287 -0.078 0.000 0.953 131 K CB 0.714 33.204 32.500 -0.017 0.000 1.316 131 K HN 0.448 nan 8.250 nan 0.000 0.522 132 T N -1.495 112.956 114.554 -0.172 0.000 2.948 132 T HA 0.519 4.868 4.350 -0.001 0.000 0.285 132 T C -0.990 173.531 174.700 -0.299 0.000 1.019 132 T CA -0.813 61.222 62.100 -0.109 0.000 1.013 132 T CB 1.038 69.914 68.868 0.014 0.000 1.117 132 T HN 0.083 nan 8.240 nan 0.000 0.533 133 W N 0.018 121.403 121.300 0.142 0.000 2.666 133 W HA 0.546 5.206 4.660 -0.001 0.000 0.334 133 W C -0.348 176.228 176.519 0.095 0.000 1.051 133 W CA -0.773 56.665 57.345 0.155 0.000 1.224 133 W CB 1.792 31.372 29.460 0.199 0.000 1.405 133 W HN 0.558 nan 8.180 nan 0.000 0.513 134 T N 2.904 117.652 114.554 0.324 0.000 2.753 134 T HA 0.568 4.917 4.350 -0.001 0.000 0.297 134 T C -0.009 174.794 174.700 0.173 0.000 0.981 134 T CA -0.378 61.840 62.100 0.196 0.000 0.956 134 T CB 0.330 69.288 68.868 0.150 0.000 0.936 134 T HN 0.483 nan 8.240 nan 0.000 0.463 135 A N 2.499 125.365 122.820 0.077 0.000 2.328 135 A HA 0.697 5.017 4.320 -0.001 0.000 0.284 135 A C 1.392 178.946 177.584 -0.050 0.000 1.160 135 A CA -0.496 51.509 52.037 -0.053 0.000 0.818 135 A CB 0.349 19.267 19.000 -0.138 0.000 1.087 135 A HN 0.939 nan 8.150 nan 0.000 0.504 136 A N 2.130 124.903 122.820 -0.079 0.000 2.067 136 A HA 0.317 4.637 4.320 -0.001 0.000 0.217 136 A C 0.674 178.244 177.584 -0.023 0.000 1.156 136 A CA 1.628 53.654 52.037 -0.017 0.000 0.683 136 A CB -0.322 18.700 19.000 0.036 0.000 0.808 136 A HN 0.953 nan 8.150 nan 0.000 0.455 137 D N -5.251 115.100 120.400 -0.081 0.000 2.825 137 D HA 0.231 4.870 4.640 -0.001 0.000 0.327 137 D C 0.450 176.677 176.300 -0.121 0.000 1.277 137 D CA 0.249 54.222 54.000 -0.045 0.000 0.950 137 D CB -0.276 40.558 40.800 0.056 0.000 1.438 137 D HN -0.199 nan 8.370 nan 0.000 0.526 138 T N -0.469 114.026 114.554 -0.098 0.000 2.746 138 T HA -0.001 4.348 4.350 -0.001 0.000 0.267 138 T C 1.877 176.410 174.700 -0.278 0.000 1.039 138 T CA 2.109 64.113 62.100 -0.160 0.000 1.142 138 T CB -0.595 68.200 68.868 -0.121 0.000 0.866 138 T HN 0.582 nan 8.240 nan 0.000 0.444 139 A N 1.632 124.255 122.820 -0.328 0.000 1.908 139 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 139 A C 2.641 179.934 177.584 -0.486 0.000 1.181 139 A CA 1.886 53.618 52.037 -0.507 0.000 0.627 139 A CB -1.122 17.410 19.000 -0.781 0.000 0.818 139 A HN 0.520 nan 8.150 nan 0.000 0.445 140 A N -0.618 121.863 122.820 -0.566 0.000 2.015 140 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 140 A C 2.075 179.372 177.584 -0.477 0.000 1.163 140 A CA 1.258 52.816 52.037 -0.799 0.000 0.646 140 A CB -0.519 17.887 19.000 -0.989 0.000 0.806 140 A HN 0.481 nan 8.150 nan 0.000 0.448 141 L N -0.524 120.487 121.223 -0.353 0.000 2.201 141 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 141 L C 2.306 178.998 176.870 -0.297 0.000 1.105 141 L CA 0.809 55.493 54.840 -0.259 0.000 0.775 141 L CB -0.423 41.523 42.059 -0.187 0.000 0.913 141 L HN 0.408 nan 8.230 nan 0.000 0.440 142 I N -0.695 119.637 120.570 -0.397 0.000 2.179 142 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 142 I C 2.459 178.347 176.117 -0.383 0.000 1.088 142 I CA 1.530 62.566 61.300 -0.440 0.000 1.357 142 I CB -0.577 36.949 38.000 -0.789 0.000 1.051 142 I HN 0.211 nan 8.210 nan 0.000 0.409 143 T N 0.329 114.632 114.554 -0.417 0.000 2.746 143 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 143 T C 2.037 176.295 174.700 -0.737 0.000 1.039 143 T CA 1.127 62.894 62.100 -0.555 0.000 1.142 143 T CB -0.287 68.242 68.868 -0.564 0.000 0.866 143 T HN 0.274 nan 8.240 nan 0.000 0.444 144 R N 0.963 121.147 120.500 -0.527 0.000 2.083 144 R HA -0.082 4.258 4.340 -0.001 0.000 0.237 144 R C 2.565 178.761 176.300 -0.173 0.000 1.137 144 R CA 1.385 57.275 56.100 -0.350 0.000 0.951 144 R CB -0.103 30.100 30.300 -0.160 0.000 0.851 144 R HN 0.346 nan 8.270 nan 0.000 0.434 145 R N 0.393 120.803 120.500 -0.150 0.000 2.091 145 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 145 R C 2.388 178.678 176.300 -0.016 0.000 1.136 145 R CA 1.978 58.040 56.100 -0.063 0.000 0.959 145 R CB -0.182 30.069 30.300 -0.081 0.000 0.856 145 R HN 0.247 nan 8.270 nan 0.000 0.437 146 K N -0.479 119.894 120.400 -0.045 0.000 2.026 146 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 146 K C 1.847 178.596 176.600 0.248 0.000 1.048 146 K CA 1.436 57.770 56.287 0.079 0.000 0.929 146 K CB -0.117 32.437 32.500 0.090 0.000 0.713 146 K HN 0.212 nan 8.250 nan 0.000 0.439 147 W N 1.427 122.645 121.300 -0.137 0.000 2.402 147 W HA -0.054 4.605 4.660 -0.001 0.000 0.286 147 W C 1.922 178.457 176.519 0.025 0.000 1.221 147 W CA 0.514 57.773 57.345 -0.142 0.000 1.257 147 W CB -0.673 28.481 29.460 -0.509 0.000 1.120 147 W HN 0.147 nan 8.180 nan 0.000 0.551 148 E N 0.428 120.783 120.200 0.259 0.000 2.285 148 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 148 E C 2.083 178.784 176.600 0.168 0.000 0.997 148 E CA 1.322 57.873 56.400 0.251 0.000 0.845 148 E CB -0.085 29.735 29.700 0.200 0.000 0.782 148 E HN 0.477 nan 8.360 nan 0.000 0.491 149 Q N -1.324 118.554 119.800 0.130 0.000 2.339 149 Q HA 0.231 4.570 4.340 -0.001 0.000 0.205 149 Q C 1.890 177.938 176.000 0.080 0.000 0.925 149 Q CA 0.943 56.798 55.803 0.088 0.000 0.898 149 Q CB -0.072 28.702 28.738 0.060 0.000 1.013 149 Q HN 0.120 nan 8.270 nan 0.000 0.504 150 A N 1.425 124.301 122.820 0.093 0.000 1.832 150 A HA 0.364 4.684 4.320 -0.001 0.000 0.214 150 A C 1.803 179.418 177.584 0.052 0.000 1.200 150 A CA 1.422 53.489 52.037 0.048 0.000 0.610 150 A CB -0.928 18.078 19.000 0.010 0.000 0.842 150 A HN 0.973 nan 8.150 nan 0.000 0.444 151 G N -1.224 107.633 108.800 0.095 0.000 2.157 151 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.118 151 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.118 151 G C 0.252 175.214 174.900 0.104 0.000 1.032 151 G CA 0.871 46.034 45.100 0.105 0.000 0.697 151 G HN 0.426 nan 8.290 nan 0.000 0.495 152 D N 0.772 121.249 120.400 0.128 0.000 2.123 152 D HA 0.034 4.673 4.640 -0.001 0.000 0.196 152 D C 2.625 179.107 176.300 0.302 0.000 0.992 152 D CA 2.462 56.511 54.000 0.082 0.000 0.833 152 D CB -0.168 40.651 40.800 0.033 0.000 0.954 152 D HN 0.723 nan 8.370 nan 0.000 0.455 153 A N 0.143 123.274 122.820 0.519 0.000 1.940 153 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 153 A C 2.137 179.865 177.584 0.240 0.000 1.176 153 A CA 2.016 54.316 52.037 0.439 0.000 0.631 153 A CB -0.800 18.333 19.000 0.223 0.000 0.814 153 A HN 0.298 nan 8.150 nan 0.000 0.446 154 E N -1.067 119.232 120.200 0.165 0.000 2.118 154 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 154 E C 1.690 178.344 176.600 0.091 0.000 0.992 154 E CA 1.701 58.163 56.400 0.103 0.000 0.804 154 E CB -0.534 29.214 29.700 0.080 0.000 0.741 154 E HN 0.735 nan 8.360 nan 0.000 0.458 155 Y N -0.583 119.647 120.300 -0.118 0.000 2.181 155 Y HA -0.285 4.265 4.550 -0.001 0.000 0.288 155 Y C 1.518 177.279 175.900 -0.232 0.000 1.146 155 Y CA 1.971 59.927 58.100 -0.241 0.000 1.164 155 Y CB -0.367 37.830 38.460 -0.440 0.000 0.982 155 Y HN 0.099 nan 8.280 nan 0.000 0.515 156 Y N 0.213 120.642 120.300 0.214 0.000 2.314 156 Y HA -0.095 4.455 4.550 -0.001 0.000 0.293 156 Y C 2.753 178.704 175.900 0.084 0.000 1.129 156 Y CA 1.465 59.634 58.100 0.115 0.000 1.201 156 Y CB -0.699 37.876 38.460 0.192 0.000 0.999 156 Y HN 0.091 nan 8.280 nan 0.000 0.541 157 R N 0.460 121.059 120.500 0.164 0.000 2.081 157 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 157 R C 2.332 178.653 176.300 0.035 0.000 1.131 157 R CA 1.296 57.444 56.100 0.081 0.000 0.960 157 R CB -0.392 29.936 30.300 0.048 0.000 0.856 157 R HN 0.286 nan 8.270 nan 0.000 0.436 158 A N 0.026 122.848 122.820 0.005 0.000 1.933 158 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 158 A C 2.009 179.577 177.584 -0.026 0.000 1.175 158 A CA 1.341 53.363 52.037 -0.025 0.000 0.628 158 A CB -0.799 18.173 19.000 -0.046 0.000 0.814 158 A HN 0.674 nan 8.150 nan 0.000 0.444 159 Y N 0.291 120.502 120.300 -0.148 0.000 2.220 159 Y HA -0.042 4.507 4.550 -0.001 0.000 0.291 159 Y C 1.788 177.700 175.900 0.019 0.000 1.129 159 Y CA 1.665 59.704 58.100 -0.102 0.000 1.161 159 Y CB -0.239 38.102 38.460 -0.198 0.000 0.997 159 Y HN 0.176 nan 8.280 nan 0.000 0.522 160 L N 0.254 121.409 121.223 -0.114 0.000 2.109 160 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 160 L C 2.044 178.826 176.870 -0.147 0.000 1.086 160 L CA 1.558 56.298 54.840 -0.167 0.000 0.760 160 L CB -0.392 41.701 42.059 0.056 0.000 0.910 160 L HN 0.262 nan 8.230 nan 0.000 0.437 161 E N -0.519 119.627 120.200 -0.090 0.000 2.442 161 E HA 0.015 4.364 4.350 -0.001 0.000 0.195 161 E C 1.579 178.131 176.600 -0.081 0.000 1.030 161 E CA 0.484 56.843 56.400 -0.067 0.000 0.869 161 E CB 0.262 29.940 29.700 -0.037 0.000 0.857 161 E HN 0.530 nan 8.360 nan 0.000 0.505 162 G N 1.172 109.904 108.800 -0.113 0.000 2.583 162 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.214 162 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.214 162 G C 1.060 175.895 174.900 -0.108 0.000 2.072 162 G CA 0.055 45.101 45.100 -0.090 0.000 0.745 162 G HN 0.133 nan 8.290 nan 0.000 0.762 163 E N -0.415 119.739 120.200 -0.077 0.000 2.114 163 E HA -0.240 4.109 4.350 -0.001 0.000 0.199 163 E C 2.368 178.970 176.600 0.002 0.000 1.008 163 E CA 1.681 58.114 56.400 0.056 0.000 0.810 163 E CB -0.350 29.483 29.700 0.221 0.000 0.739 163 E HN 0.321 nan 8.360 nan 0.000 0.456 164 c N -0.231 118.111 118.600 -0.430 0.000 2.413 164 c HA -0.118 4.452 4.570 -0.001 0.000 0.277 164 c C 2.699 176.761 174.090 -0.047 0.000 1.228 164 c CA 1.187 57.340 56.329 -0.295 0.000 1.731 164 c CB -0.899 41.290 42.510 -0.534 0.000 2.042 164 c HN 0.429 nan 8.230 nan 0.000 0.468 165 V N 0.481 120.336 119.914 -0.099 0.000 2.515 165 V HA -0.153 3.966 4.120 -0.001 0.000 0.250 165 V C 2.321 178.357 176.094 -0.097 0.000 1.058 165 V CA 2.218 64.476 62.300 -0.069 0.000 1.064 165 V CB -0.732 31.057 31.823 -0.057 0.000 0.675 165 V HN 0.605 nan 8.190 nan 0.000 0.461 166 E N -1.209 118.916 120.200 -0.125 0.000 2.106 166 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 166 E C 2.008 178.370 176.600 -0.396 0.000 0.984 166 E CA 1.491 57.749 56.400 -0.238 0.000 0.806 166 E CB -0.170 29.372 29.700 -0.263 0.000 0.750 166 E HN 0.708 nan 8.360 nan 0.000 0.458 167 W N 0.508 121.677 121.300 -0.219 0.000 2.436 167 W HA -0.054 4.605 4.660 -0.001 0.000 0.284 167 W C 2.065 178.163 176.519 -0.702 0.000 1.225 167 W CA 0.096 57.166 57.345 -0.458 0.000 1.271 167 W CB -0.200 29.103 29.460 -0.262 0.000 1.114 167 W HN 0.124 nan 8.180 nan 0.000 0.559 168 L N 1.234 122.378 121.223 -0.132 0.000 2.017 168 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 168 L C 2.461 179.165 176.870 -0.276 0.000 1.073 168 L CA 1.974 56.754 54.840 -0.100 0.000 0.745 168 L CB -1.102 40.914 42.059 -0.070 0.000 0.894 168 L HN -0.002 nan 8.230 nan 0.000 0.432 169 R N -0.854 119.483 120.500 -0.272 0.000 2.105 169 R HA -0.236 4.104 4.340 -0.001 0.000 0.239 169 R C 2.450 178.608 176.300 -0.236 0.000 1.135 169 R CA 1.534 57.501 56.100 -0.221 0.000 0.967 169 R CB -0.215 30.047 30.300 -0.063 0.000 0.861 169 R HN 0.290 nan 8.270 nan 0.000 0.442 170 R N -0.225 120.055 120.500 -0.367 0.000 2.075 170 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 170 R C 1.795 177.960 176.300 -0.226 0.000 1.126 170 R CA 1.725 57.605 56.100 -0.366 0.000 0.963 170 R CB -0.833 29.093 30.300 -0.624 0.000 0.858 170 R HN 0.285 nan 8.270 nan 0.000 0.435 171 Y N 0.524 120.757 120.300 -0.112 0.000 2.181 171 Y HA -0.093 4.456 4.550 -0.001 0.000 0.288 171 Y C 2.093 177.685 175.900 -0.514 0.000 1.146 171 Y CA 0.978 58.947 58.100 -0.217 0.000 1.164 171 Y CB -0.708 37.612 38.460 -0.233 0.000 0.982 171 Y HN 0.002 nan 8.280 nan 0.000 0.515 172 L N -0.344 120.684 121.223 -0.326 0.000 2.131 172 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 172 L C 2.250 178.960 176.870 -0.267 0.000 1.092 172 L CA 1.347 55.931 54.840 -0.425 0.000 0.759 172 L CB -0.438 41.260 42.059 -0.602 0.000 0.903 172 L HN 0.261 nan 8.230 nan 0.000 0.435 173 E N 0.110 120.210 120.200 -0.167 0.000 2.046 173 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 173 E C 2.359 178.882 176.600 -0.127 0.000 0.982 173 E CA 0.917 57.258 56.400 -0.097 0.000 0.800 173 E CB -0.063 29.596 29.700 -0.068 0.000 0.756 173 E HN 0.430 nan 8.360 nan 0.000 0.449 174 L N -0.252 120.895 121.223 -0.127 0.000 2.083 174 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 174 L C 2.050 178.797 176.870 -0.205 0.000 1.083 174 L CA 1.200 56.013 54.840 -0.045 0.000 0.752 174 L CB -0.194 41.981 42.059 0.193 0.000 0.899 174 L HN 0.174 nan 8.230 nan 0.000 0.433 175 G N -1.806 106.564 108.800 -0.716 0.000 3.690 175 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.283 175 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.283 175 G C 0.772 175.324 174.900 -0.581 0.000 1.057 175 G CA -0.190 44.287 45.100 -1.037 0.000 0.821 175 G HN 0.205 nan 8.290 nan 0.000 0.526 176 N N 2.137 120.632 118.700 -0.341 0.000 2.049 176 N HA -0.238 4.502 4.740 -0.001 0.000 0.198 176 N C 2.210 177.655 175.510 -0.108 0.000 1.030 176 N CA 2.047 54.988 53.050 -0.182 0.000 0.870 176 N CB 0.075 38.508 38.487 -0.088 0.000 1.045 176 N HN 0.395 nan 8.380 nan 0.000 0.434 177 E N -0.834 119.318 120.200 -0.080 0.000 2.516 177 E HA -0.094 4.255 4.350 -0.001 0.000 0.199 177 E C 1.100 177.688 176.600 -0.020 0.000 1.069 177 E CA 1.519 57.903 56.400 -0.028 0.000 0.876 177 E CB -0.246 29.450 29.700 -0.007 0.000 0.843 177 E HN 0.690 nan 8.360 nan 0.000 0.530 178 T N -2.190 112.327 114.554 -0.061 0.000 3.058 178 T HA 0.214 4.563 4.350 -0.001 0.000 0.247 178 T C 2.165 176.829 174.700 -0.061 0.000 0.987 178 T CA -0.135 61.942 62.100 -0.039 0.000 1.062 178 T CB -0.562 68.310 68.868 0.007 0.000 1.048 178 T HN 0.062 nan 8.240 nan 0.000 0.468 179 L N 0.859 122.007 121.223 -0.125 0.000 2.083 179 L HA 0.176 4.515 4.340 -0.001 0.000 0.209 179 L C 2.379 179.306 176.870 0.096 0.000 1.083 179 L CA 1.182 55.987 54.840 -0.059 0.000 0.752 179 L CB -0.505 41.400 42.059 -0.257 0.000 0.899 179 L HN 0.239 nan 8.230 nan 0.000 0.433 180 L N -1.100 120.160 121.223 0.062 0.000 2.558 180 L HA 0.061 4.400 4.340 -0.001 0.000 0.225 180 L C 1.202 178.182 176.870 0.183 0.000 1.128 180 L CA -0.056 54.882 54.840 0.163 0.000 0.868 180 L CB -0.293 41.850 42.059 0.140 0.000 1.006 180 L HN 0.176 nan 8.230 nan 0.000 0.454 181 R N 0.691 121.283 120.500 0.153 0.000 2.774 181 R HA 0.187 4.527 4.340 -0.001 0.000 0.269 181 R C 0.327 176.792 176.300 0.276 0.000 1.068 181 R CA 0.343 56.543 56.100 0.167 0.000 1.180 181 R CB 0.737 31.108 30.300 0.118 0.000 1.077 181 R HN 0.082 nan 8.270 nan 0.000 0.513 182 T N -2.210 112.501 114.554 0.261 0.000 2.916 182 T HA 0.371 4.720 4.350 -0.001 0.000 0.292 182 T C -0.890 173.994 174.700 0.306 0.000 1.064 182 T CA -1.051 61.258 62.100 0.349 0.000 1.011 182 T CB 2.098 71.143 68.868 0.295 0.000 1.152 182 T HN 0.312 nan 8.240 nan 0.000 0.510 183 D N 2.055 122.675 120.400 0.366 0.000 2.542 183 D HA 0.353 4.992 4.640 -0.001 0.000 0.252 183 D C -0.050 176.388 176.300 0.229 0.000 1.222 183 D CA -0.264 53.890 54.000 0.257 0.000 0.895 183 D CB 1.966 42.916 40.800 0.249 0.000 1.207 183 D HN 0.777 nan 8.370 nan 0.000 0.558 184 S N 2.491 118.283 115.700 0.154 0.000 2.585 184 S HA 0.452 4.922 4.470 -0.001 0.000 0.273 184 S C -2.269 172.329 174.600 -0.003 0.000 1.339 184 S CA -0.975 57.256 58.200 0.051 0.000 1.028 184 S CB 1.075 64.327 63.200 0.086 0.000 0.906 184 S HN 0.189 nan 8.310 nan 0.000 0.528 185 P HA 0.210 nan 4.420 nan 0.000 0.271 185 P C -1.056 176.294 177.300 0.084 0.000 1.218 185 P CA -0.367 62.756 63.100 0.039 0.000 0.780 185 P CB 0.379 32.002 31.700 -0.128 0.000 0.901 186 K N 1.483 121.977 120.400 0.157 0.000 2.263 186 K HA 0.635 4.954 4.320 -0.001 0.000 0.272 186 K C -0.209 176.514 176.600 0.205 0.000 1.033 186 K CA -0.516 55.855 56.287 0.140 0.000 0.884 186 K CB 1.481 34.057 32.500 0.126 0.000 1.107 186 K HN 0.505 nan 8.250 nan 0.000 0.460 187 A N 3.175 126.101 122.820 0.177 0.000 2.384 187 A HA 0.708 5.028 4.320 -0.001 0.000 0.312 187 A C -1.022 176.736 177.584 0.290 0.000 1.113 187 A CA -0.637 51.533 52.037 0.221 0.000 0.779 187 A CB 1.068 20.124 19.000 0.093 0.000 1.307 187 A HN 0.931 nan 8.150 nan 0.000 0.436 188 H N -1.668 117.520 119.070 0.197 0.000 3.003 188 H HA 0.615 5.170 4.556 -0.001 0.000 0.327 188 H C -2.311 173.208 175.328 0.319 0.000 1.353 188 H CA -0.791 55.377 56.048 0.200 0.000 1.142 188 H CB 0.614 30.470 29.762 0.156 0.000 1.864 188 H HN 0.526 nan 8.280 nan 0.000 0.529 189 V N 2.085 122.204 119.914 0.342 0.000 2.495 189 V HA 0.431 4.551 4.120 -0.001 0.000 0.298 189 V C 0.496 176.939 176.094 0.581 0.000 1.031 189 V CA -0.163 62.388 62.300 0.418 0.000 0.871 189 V CB 1.449 33.589 31.823 0.528 0.000 0.988 189 V HN 1.021 nan 8.190 nan 0.000 0.432 190 T N 1.675 116.489 114.554 0.434 0.000 2.940 190 T HA 0.691 5.040 4.350 -0.001 0.000 0.288 190 T C -0.999 173.631 174.700 -0.116 0.000 1.033 190 T CA -0.662 61.608 62.100 0.283 0.000 1.033 190 T CB 1.818 70.863 68.868 0.295 0.000 1.079 190 T HN 0.575 nan 8.240 nan 0.000 0.496 191 Y N 0.679 120.519 120.300 -0.767 0.000 2.350 191 Y HA 0.538 5.088 4.550 -0.001 0.000 0.338 191 Y C -1.088 174.281 175.900 -0.885 0.000 0.961 191 Y CA -0.864 56.642 58.100 -0.990 0.000 1.100 191 Y CB 1.459 38.797 38.460 -1.869 0.000 1.179 191 Y HN 0.938 nan 8.280 nan 0.000 0.454 192 H N 6.514 125.348 119.070 -0.393 0.000 2.991 192 H HA 0.315 4.870 4.556 -0.001 0.000 0.304 192 H C -2.670 172.444 175.328 -0.356 0.000 1.040 192 H CA -2.079 53.819 56.048 -0.250 0.000 1.410 192 H CB 1.267 30.924 29.762 -0.176 0.000 1.529 192 H HN 0.513 nan 8.280 nan 0.000 0.509 193 P HA -0.011 nan 4.420 nan 0.000 0.264 193 P C 0.568 177.805 177.300 -0.105 0.000 1.183 193 P CA 0.254 63.254 63.100 -0.167 0.000 0.763 193 P CB 1.268 32.962 31.700 -0.009 0.000 0.807 194 R N 1.289 121.710 120.500 -0.132 0.000 2.164 194 R HA 0.163 4.503 4.340 -0.001 0.000 0.198 194 R C 0.599 176.856 176.300 -0.071 0.000 1.028 194 R CA 0.869 56.909 56.100 -0.101 0.000 1.083 194 R CB 0.444 30.669 30.300 -0.126 0.000 1.026 194 R HN 0.465 nan 8.270 nan 0.000 0.514 195 S N -0.850 114.807 115.700 -0.072 0.000 4.163 195 S HA 0.091 4.561 4.470 -0.001 0.000 0.246 195 S C 0.086 174.663 174.600 -0.039 0.000 1.069 195 S CA -0.680 57.491 58.200 -0.049 0.000 1.544 195 S CB 0.783 63.954 63.200 -0.049 0.000 1.166 195 S HN 0.310 nan 8.310 nan 0.000 0.747 196 Q N 0.035 119.817 119.800 -0.031 0.000 2.164 196 Q HA 0.475 4.814 4.340 -0.001 0.000 0.226 196 Q C 0.721 176.707 176.000 -0.023 0.000 0.813 196 Q CA 0.103 55.895 55.803 -0.018 0.000 0.978 196 Q CB 0.506 29.239 28.738 -0.008 0.000 1.149 196 Q HN 0.286 nan 8.270 nan 0.000 0.489 197 V N 0.729 120.620 119.914 -0.037 0.000 2.806 197 V HA 0.084 4.203 4.120 -0.001 0.000 0.239 197 V C -0.681 175.374 176.094 -0.064 0.000 1.113 197 V CA 1.462 63.738 62.300 -0.040 0.000 1.137 197 V CB 0.938 32.739 31.823 -0.036 0.000 0.865 197 V HN 0.603 nan 8.190 nan 0.000 0.482 198 D N -0.739 119.605 120.400 -0.093 0.000 2.477 198 D HA 0.509 5.149 4.640 -0.001 0.000 0.234 198 D C -0.844 175.332 176.300 -0.206 0.000 1.048 198 D CA -0.509 53.406 54.000 -0.143 0.000 0.959 198 D CB 2.004 42.719 40.800 -0.141 0.000 1.408 198 D HN 0.075 nan 8.370 nan 0.000 0.496 199 V N -0.448 119.284 119.914 -0.303 0.000 2.823 199 V HA 0.611 4.731 4.120 -0.001 0.000 0.312 199 V C -0.882 174.937 176.094 -0.458 0.000 1.072 199 V CA -0.393 61.636 62.300 -0.451 0.000 0.937 199 V CB 2.167 33.548 31.823 -0.737 0.000 1.013 199 V HN 0.776 nan 8.190 nan 0.000 0.430 200 T N 7.509 121.811 114.554 -0.421 0.000 2.771 200 T HA 0.535 4.885 4.350 -0.001 0.000 0.291 200 T C -0.346 174.109 174.700 -0.408 0.000 0.954 200 T CA -0.068 61.820 62.100 -0.353 0.000 1.045 200 T CB 0.493 69.234 68.868 -0.211 0.000 0.917 200 T HN 0.498 nan 8.240 nan 0.000 0.484 201 L N 3.948 124.896 121.223 -0.457 0.000 2.287 201 L HA 0.569 4.909 4.340 -0.001 0.000 0.287 201 L C 0.408 177.197 176.870 -0.135 0.000 1.022 201 L CA -0.732 53.882 54.840 -0.376 0.000 0.814 201 L CB 1.339 42.978 42.059 -0.700 0.000 1.217 201 L HN 0.416 nan 8.230 nan 0.000 0.420 202 R N 2.899 123.450 120.500 0.084 0.000 2.393 202 R HA 0.398 4.737 4.340 -0.001 0.000 0.315 202 R C -1.197 175.238 176.300 0.225 0.000 0.952 202 R CA -0.442 55.709 56.100 0.085 0.000 0.842 202 R CB 1.578 31.724 30.300 -0.256 0.000 1.163 202 R HN 0.696 nan 8.270 nan 0.000 0.450 203 c N 6.671 125.458 118.600 0.312 0.000 2.265 203 c HA 0.509 5.079 4.570 -0.001 0.000 0.332 203 c C -0.802 173.266 174.090 -0.037 0.000 1.248 203 c CA -0.628 55.745 56.329 0.074 0.000 1.727 203 c CB -0.700 41.642 42.510 -0.279 0.000 2.348 203 c HN 0.878 nan 8.230 nan 0.000 0.519 204 W N 4.147 125.411 121.300 -0.060 0.000 2.512 204 W HA 0.624 5.283 4.660 -0.001 0.000 0.335 204 W C -0.017 176.548 176.519 0.076 0.000 1.088 204 W CA -0.373 56.981 57.345 0.016 0.000 1.236 204 W CB 1.466 30.791 29.460 -0.226 0.000 1.307 204 W HN 0.892 nan 8.180 nan 0.000 0.567 205 A N 3.983 127.086 122.820 0.473 0.000 2.375 205 A HA 0.843 5.163 4.320 -0.001 0.000 0.295 205 A C -1.527 176.448 177.584 0.651 0.000 1.066 205 A CA -0.568 51.707 52.037 0.397 0.000 0.722 205 A CB 0.629 19.719 19.000 0.150 0.000 1.206 205 A HN 0.659 nan 8.150 nan 0.000 0.435 206 L N 1.098 122.644 121.223 0.538 0.000 2.350 206 L HA 0.750 5.089 4.340 -0.001 0.000 0.260 206 L C 1.200 178.248 176.870 0.297 0.000 1.015 206 L CA -0.386 54.691 54.840 0.396 0.000 0.821 206 L CB 2.062 44.291 42.059 0.283 0.000 1.370 206 L HN 1.298 nan 8.230 nan 0.000 0.416 207 G N 1.461 110.314 108.800 0.089 0.000 2.283 207 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.280 207 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.280 207 G C -0.327 174.646 174.900 0.122 0.000 1.029 207 G CA 0.768 45.898 45.100 0.050 0.000 0.840 207 G HN 0.527 nan 8.290 nan 0.000 0.505 208 F N -1.813 118.222 119.950 0.141 0.000 2.440 208 F HA 0.885 5.411 4.527 -0.001 0.000 0.328 208 F C -0.238 175.801 175.800 0.398 0.000 1.070 208 F CA -2.714 55.353 58.000 0.112 0.000 1.011 208 F CB 1.315 40.188 39.000 -0.213 0.000 1.226 208 F HN 0.193 nan 8.300 nan 0.000 0.491 209 Y N 2.170 122.802 120.300 0.553 0.000 2.474 209 Y HA 0.429 4.979 4.550 -0.001 0.000 0.326 209 Y C -2.929 173.302 175.900 0.552 0.000 1.160 209 Y CA -2.249 56.183 58.100 0.553 0.000 1.056 209 Y CB 2.124 40.806 38.460 0.371 0.000 1.330 209 Y HN 0.540 nan 8.280 nan 0.000 0.447 210 P HA 0.161 nan 4.420 nan 0.000 0.282 210 P C -0.110 177.111 177.300 -0.130 0.000 1.286 210 P CA 0.647 63.260 63.100 -0.812 0.000 0.777 210 P CB 0.840 32.156 31.700 -0.641 0.000 1.184 211 A N -0.743 121.814 122.820 -0.438 0.000 1.968 211 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 211 A C 0.990 178.531 177.584 -0.072 0.000 1.169 211 A CA 0.985 52.739 52.037 -0.473 0.000 0.638 211 A CB -1.275 16.975 19.000 -1.251 0.000 0.812 211 A HN 0.589 nan 8.150 nan 0.000 0.446 212 D N -0.342 119.970 120.400 -0.146 0.000 2.493 212 D HA 0.327 4.967 4.640 -0.001 0.000 0.240 212 D C -0.412 175.855 176.300 -0.055 0.000 1.142 212 D CA 0.673 54.606 54.000 -0.112 0.000 0.872 212 D CB 0.178 40.886 40.800 -0.155 0.000 1.173 212 D HN 0.311 nan 8.370 nan 0.000 0.467 213 I N 1.727 122.260 120.570 -0.060 0.000 2.908 213 I HA 0.290 4.459 4.170 -0.001 0.000 0.300 213 I C -1.429 174.638 176.117 -0.084 0.000 1.385 213 I CA -0.389 60.857 61.300 -0.091 0.000 1.004 213 I CB 2.171 39.961 38.000 -0.350 0.000 1.309 213 I HN 0.266 nan 8.210 nan 0.000 0.449 214 T N 7.073 121.595 114.554 -0.052 0.000 2.809 214 T HA 0.553 4.903 4.350 -0.001 0.000 0.284 214 T C -0.746 173.948 174.700 -0.009 0.000 0.992 214 T CA -0.388 61.686 62.100 -0.044 0.000 0.957 214 T CB 1.001 69.821 68.868 -0.081 0.000 0.942 214 T HN 0.276 nan 8.240 nan 0.000 0.439 215 L N 4.152 125.355 121.223 -0.033 0.000 2.313 215 L HA 0.735 5.075 4.340 -0.001 0.000 0.283 215 L C 0.367 177.228 176.870 -0.015 0.000 1.013 215 L CA -0.800 54.014 54.840 -0.045 0.000 0.816 215 L CB 1.677 43.696 42.059 -0.066 0.000 1.236 215 L HN 0.735 nan 8.230 nan 0.000 0.419 216 T N -2.006 112.545 114.554 -0.005 0.000 2.933 216 T HA 0.506 4.856 4.350 -0.001 0.000 0.305 216 T C -1.276 173.473 174.700 0.080 0.000 1.092 216 T CA -0.716 61.425 62.100 0.067 0.000 1.008 216 T CB 1.314 70.234 68.868 0.087 0.000 1.102 216 T HN 0.377 nan 8.240 nan 0.000 0.469 217 W N 1.308 122.709 121.300 0.169 0.000 2.496 217 W HA 0.606 5.265 4.660 -0.001 0.000 0.327 217 W C 0.344 176.994 176.519 0.218 0.000 1.086 217 W CA -0.460 57.018 57.345 0.222 0.000 1.222 217 W CB 1.652 31.218 29.460 0.177 0.000 1.304 217 W HN 0.646 nan 8.180 nan 0.000 0.547 218 Q N 2.425 122.567 119.800 0.570 0.000 2.423 218 Q HA 0.653 4.992 4.340 -0.001 0.000 0.278 218 Q C -1.735 174.421 176.000 0.260 0.000 1.097 218 Q CA -1.481 54.511 55.803 0.316 0.000 0.809 218 Q CB 3.033 31.844 28.738 0.122 0.000 1.391 218 Q HN 0.357 nan 8.270 nan 0.000 0.428 219 L N 2.004 123.282 121.223 0.091 0.000 2.409 219 L HA 0.450 4.790 4.340 -0.001 0.000 0.272 219 L C -0.756 176.081 176.870 -0.054 0.000 0.980 219 L CA -0.030 54.748 54.840 -0.104 0.000 0.826 219 L CB 1.508 43.447 42.059 -0.199 0.000 1.268 219 L HN 0.636 nan 8.230 nan 0.000 0.407 220 N N 4.183 122.845 118.700 -0.064 0.000 2.710 220 N HA -0.223 4.517 4.740 -0.001 0.000 0.249 220 N C 0.957 176.461 175.510 -0.010 0.000 1.059 220 N CA 1.397 54.429 53.050 -0.031 0.000 0.720 220 N CB -1.040 37.425 38.487 -0.036 0.000 0.983 220 N HN 1.321 nan 8.380 nan 0.000 0.544 221 G N -0.986 107.815 108.800 0.002 0.000 2.148 221 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.254 221 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.254 221 G C -0.203 174.682 174.900 -0.024 0.000 0.981 221 G CA 0.821 45.913 45.100 -0.013 0.000 0.670 221 G HN 0.607 nan 8.290 nan 0.000 0.528 222 E N 0.441 120.638 120.200 -0.006 0.000 2.227 222 E HA 0.450 4.800 4.350 -0.001 0.000 0.268 222 E C -0.967 175.647 176.600 0.023 0.000 0.907 222 E CA -1.105 55.295 56.400 0.000 0.000 0.786 222 E CB 1.257 30.963 29.700 0.009 0.000 1.191 222 E HN 0.142 nan 8.360 nan 0.000 0.411 223 D N 1.621 122.032 120.400 0.018 0.000 2.372 223 D HA 0.088 4.728 4.640 -0.001 0.000 0.243 223 D C 0.166 176.518 176.300 0.087 0.000 1.121 223 D CA 0.261 54.291 54.000 0.050 0.000 0.898 223 D CB 0.863 41.678 40.800 0.024 0.000 1.202 223 D HN 0.324 nan 8.370 nan 0.000 0.428 224 L N 1.843 123.153 121.223 0.145 0.000 3.094 224 L HA 0.090 4.429 4.340 -0.001 0.000 0.254 224 L C 1.704 178.647 176.870 0.122 0.000 1.298 224 L CA -0.145 54.782 54.840 0.145 0.000 1.050 224 L CB 0.058 42.244 42.059 0.212 0.000 1.420 224 L HN 0.288 nan 8.230 nan 0.000 0.548 225 T N 0.035 114.644 114.554 0.092 0.000 2.778 225 T HA -0.211 4.138 4.350 -0.001 0.000 0.269 225 T C 2.004 176.735 174.700 0.051 0.000 1.050 225 T CA 1.722 63.864 62.100 0.071 0.000 1.137 225 T CB -0.071 68.821 68.868 0.040 0.000 0.860 225 T HN 0.541 nan 8.240 nan 0.000 0.468 226 Q N 1.036 120.861 119.800 0.042 0.000 2.364 226 Q HA -0.114 4.226 4.340 -0.001 0.000 0.207 226 Q C 0.562 176.574 176.000 0.021 0.000 0.970 226 Q CA 1.312 57.130 55.803 0.026 0.000 0.888 226 Q CB -0.159 28.592 28.738 0.021 0.000 0.951 226 Q HN 0.438 nan 8.270 nan 0.000 0.469 227 D N -0.059 120.359 120.400 0.029 0.000 2.398 227 D HA 0.189 4.828 4.640 -0.001 0.000 0.210 227 D C 0.193 176.492 176.300 -0.001 0.000 1.094 227 D CA -0.038 53.963 54.000 0.003 0.000 0.839 227 D CB 0.306 41.100 40.800 -0.011 0.000 0.963 227 D HN 0.215 nan 8.370 nan 0.000 0.506 228 M N 1.435 121.060 119.600 0.042 0.000 2.217 228 M HA 0.053 4.532 4.480 -0.001 0.000 0.354 228 M C 0.094 176.427 176.300 0.054 0.000 1.225 228 M CA 0.094 55.441 55.300 0.077 0.000 1.137 228 M CB 1.093 33.780 32.600 0.146 0.000 1.576 228 M HN -0.212 nan 8.290 nan 0.000 0.461 229 E N 4.766 125.012 120.200 0.078 0.000 2.109 229 E HA 0.368 4.718 4.350 -0.001 0.000 0.278 229 E C -1.955 174.655 176.600 0.017 0.000 0.954 229 E CA -0.698 55.736 56.400 0.057 0.000 0.779 229 E CB 1.088 30.867 29.700 0.132 0.000 1.093 229 E HN 0.541 nan 8.360 nan 0.000 0.401 230 L N 6.745 127.901 121.223 -0.112 0.000 2.342 230 L HA 0.314 4.653 4.340 -0.001 0.000 0.276 230 L C -0.741 175.893 176.870 -0.394 0.000 0.997 230 L CA -0.853 53.855 54.840 -0.221 0.000 0.838 230 L CB 1.505 43.502 42.059 -0.104 0.000 1.224 230 L HN 0.496 nan 8.230 nan 0.000 0.416 231 V N 1.998 121.460 119.914 -0.752 0.000 3.003 231 V HA 0.502 4.622 4.120 -0.001 0.000 0.305 231 V C 0.244 176.113 176.094 -0.375 0.000 1.078 231 V CA -0.649 61.253 62.300 -0.664 0.000 1.083 231 V CB 1.020 32.222 31.823 -1.035 0.000 1.039 231 V HN 0.913 nan 8.190 nan 0.000 0.481 232 E N 1.516 121.574 120.200 -0.236 0.000 2.390 232 E HA 0.215 4.565 4.350 -0.001 0.000 0.261 232 E C -0.230 176.320 176.600 -0.085 0.000 1.076 232 E CA -0.505 55.814 56.400 -0.134 0.000 0.905 232 E CB 0.623 30.269 29.700 -0.090 0.000 0.984 232 E HN 0.728 nan 8.360 nan 0.000 0.427 233 T N 3.232 117.774 114.554 -0.020 0.000 2.908 233 T HA 0.074 4.424 4.350 -0.001 0.000 0.301 233 T C 0.068 174.835 174.700 0.112 0.000 1.019 233 T CA 0.018 62.168 62.100 0.083 0.000 1.152 233 T CB 0.022 68.942 68.868 0.086 0.000 0.966 233 T HN 0.507 nan 8.240 nan 0.000 0.540 234 R N 3.330 123.937 120.500 0.178 0.000 2.750 234 R HA 0.562 4.901 4.340 -0.001 0.000 0.281 234 R C -3.230 173.197 176.300 0.213 0.000 0.972 234 R CA -2.495 53.711 56.100 0.176 0.000 0.912 234 R CB 1.466 31.831 30.300 0.110 0.000 1.187 234 R HN 0.271 nan 8.270 nan 0.000 0.464 235 P HA 0.073 nan 4.420 nan 0.000 0.276 235 P C -0.059 177.147 177.300 -0.156 0.000 1.235 235 P CA -0.112 62.889 63.100 -0.164 0.000 0.772 235 P CB 1.660 33.295 31.700 -0.108 0.000 0.871 236 A N 3.230 125.897 122.820 -0.255 0.000 2.123 236 A HA 0.305 4.625 4.320 -0.001 0.000 0.214 236 A C 1.679 179.188 177.584 -0.124 0.000 1.152 236 A CA 1.264 53.218 52.037 -0.138 0.000 0.728 236 A CB -1.110 17.808 19.000 -0.136 0.000 0.814 236 A HN 0.684 nan 8.150 nan 0.000 0.464 237 G N 0.031 108.726 108.800 -0.174 0.000 2.213 237 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.226 237 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.226 237 G C 0.273 175.103 174.900 -0.117 0.000 0.992 237 G CA 0.698 45.726 45.100 -0.120 0.000 0.632 237 G HN 0.793 nan 8.290 nan 0.000 0.511 238 D N -0.258 120.058 120.400 -0.139 0.000 2.424 238 D HA 0.457 5.097 4.640 -0.001 0.000 0.220 238 D C 1.668 177.891 176.300 -0.129 0.000 1.150 238 D CA 0.457 54.392 54.000 -0.108 0.000 0.831 238 D CB -0.208 40.545 40.800 -0.079 0.000 0.981 238 D HN 1.554 nan 8.370 nan 0.000 0.500 239 G N 0.052 108.737 108.800 -0.192 0.000 2.213 239 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.236 239 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.236 239 G C 0.519 175.281 174.900 -0.229 0.000 0.991 239 G CA 0.363 45.350 45.100 -0.187 0.000 0.629 239 G HN 0.809 nan 8.290 nan 0.000 0.517 240 T N -1.415 112.959 114.554 -0.300 0.000 2.937 240 T HA 0.824 5.173 4.350 -0.001 0.000 0.283 240 T C -0.198 174.098 174.700 -0.673 0.000 1.012 240 T CA -0.737 61.218 62.100 -0.241 0.000 0.997 240 T CB 2.242 71.060 68.868 -0.083 0.000 1.136 240 T HN 0.449 nan 8.240 nan 0.000 0.551 241 F N -0.477 119.215 119.950 -0.430 0.000 2.640 241 F HA 0.648 5.174 4.527 -0.001 0.000 0.324 241 F C 0.222 175.460 175.800 -0.937 0.000 1.077 241 F CA -1.010 56.619 58.000 -0.618 0.000 0.965 241 F CB 2.331 40.967 39.000 -0.606 0.000 1.351 241 F HN 0.598 nan 8.300 nan 0.000 0.487 242 Q N 0.753 120.437 119.800 -0.193 0.000 2.456 242 Q HA 0.662 5.002 4.340 -0.001 0.000 0.283 242 Q C -1.511 174.726 176.000 0.395 0.000 1.084 242 Q CA -1.322 54.584 55.803 0.172 0.000 0.801 242 Q CB 3.895 32.795 28.738 0.271 0.000 1.434 242 Q HN 0.539 nan 8.270 nan 0.000 0.419 243 K N 1.132 121.842 120.400 0.516 0.000 2.597 243 K HA 0.509 4.828 4.320 -0.001 0.000 0.282 243 K C -2.034 174.700 176.600 0.224 0.000 0.975 243 K CA -0.616 55.828 56.287 0.262 0.000 0.867 243 K CB 1.963 34.622 32.500 0.265 0.000 1.465 243 K HN 0.768 nan 8.250 nan 0.000 0.417 244 W N 0.603 121.829 121.300 -0.124 0.000 3.167 244 W HA 0.803 5.463 4.660 -0.001 0.000 0.324 244 W C -2.027 174.369 176.519 -0.205 0.000 1.230 244 W CA -1.046 56.090 57.345 -0.347 0.000 1.184 244 W CB 1.339 30.195 29.460 -1.008 0.000 1.414 244 W HN 0.695 nan 8.180 nan 0.000 0.551 245 A N 1.526 124.560 122.820 0.356 0.000 2.398 245 A HA 0.861 5.181 4.320 -0.001 0.000 0.301 245 A C -1.344 176.609 177.584 0.615 0.000 1.041 245 A CA -0.426 51.842 52.037 0.384 0.000 0.711 245 A CB 1.279 20.411 19.000 0.220 0.000 1.240 245 A HN 1.313 nan 8.150 nan 0.000 0.420 246 A N 1.198 124.324 122.820 0.512 0.000 2.384 246 A HA 0.911 5.231 4.320 -0.001 0.000 0.312 246 A C -0.415 177.135 177.584 -0.056 0.000 1.113 246 A CA -0.202 51.969 52.037 0.224 0.000 0.779 246 A CB 1.515 20.573 19.000 0.095 0.000 1.307 246 A HN 2.210 nan 8.150 nan 0.000 0.436 247 V N -1.212 118.447 119.914 -0.425 0.000 2.925 247 V HA 0.793 4.912 4.120 -0.001 0.000 0.311 247 V C -0.811 174.984 176.094 -0.499 0.000 1.104 247 V CA -0.809 61.194 62.300 -0.494 0.000 0.954 247 V CB 1.301 32.661 31.823 -0.772 0.000 1.022 247 V HN 0.693 nan 8.190 nan 0.000 0.427 248 V N 4.415 124.106 119.914 -0.371 0.000 2.347 248 V HA 0.713 4.833 4.120 -0.001 0.000 0.280 248 V C 0.285 176.151 176.094 -0.380 0.000 1.021 248 V CA 0.067 62.163 62.300 -0.340 0.000 0.847 248 V CB 1.248 32.941 31.823 -0.217 0.000 0.990 248 V HN 1.128 nan 8.190 nan 0.000 0.444 249 V N 3.864 123.504 119.914 -0.457 0.000 3.155 249 V HA 0.809 4.928 4.120 -0.001 0.000 0.313 249 V C -2.909 173.034 176.094 -0.252 0.000 1.162 249 V CA -2.988 59.050 62.300 -0.437 0.000 1.048 249 V CB 2.231 33.543 31.823 -0.852 0.000 1.092 249 V HN 0.614 nan 8.190 nan 0.000 0.447 250 P HA 0.330 nan 4.420 nan 0.000 0.275 250 P C -0.552 176.715 177.300 -0.054 0.000 1.227 250 P CA -0.322 62.741 63.100 -0.062 0.000 0.781 250 P CB 0.520 32.222 31.700 0.004 0.000 0.906 251 L N 3.031 124.221 121.223 -0.055 0.000 2.525 251 L HA 0.251 4.591 4.340 -0.001 0.000 0.278 251 L C 1.449 178.343 176.870 0.040 0.000 1.218 251 L CA 1.944 56.770 54.840 -0.024 0.000 0.878 251 L CB -1.110 40.941 42.059 -0.014 0.000 1.127 251 L HN 0.793 nan 8.230 nan 0.000 0.492 252 G N 2.943 111.797 108.800 0.090 0.000 2.205 252 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.261 252 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.261 252 G C 0.991 175.968 174.900 0.127 0.000 0.980 252 G CA 0.499 45.667 45.100 0.113 0.000 0.632 252 G HN 0.598 nan 8.290 nan 0.000 0.533 253 K N 0.575 121.056 120.400 0.136 0.000 2.358 253 K HA 0.122 4.442 4.320 -0.001 0.000 0.200 253 K C 2.064 178.849 176.600 0.308 0.000 1.030 253 K CA 0.718 57.121 56.287 0.194 0.000 1.097 253 K CB 0.359 32.988 32.500 0.214 0.000 0.862 253 K HN 0.659 nan 8.250 nan 0.000 0.534 254 E N 0.980 121.332 120.200 0.254 0.000 2.267 254 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 254 E C 1.003 177.860 176.600 0.427 0.000 0.998 254 E CA 1.104 57.689 56.400 0.308 0.000 0.830 254 E CB -0.045 29.777 29.700 0.203 0.000 0.751 254 E HN 0.132 nan 8.360 nan 0.000 0.491 255 Q N 0.410 120.412 119.800 0.337 0.000 2.472 255 Q HA 0.052 4.391 4.340 -0.001 0.000 0.208 255 Q C 0.911 177.029 176.000 0.197 0.000 0.958 255 Q CA 0.401 56.368 55.803 0.273 0.000 0.932 255 Q CB -0.136 28.720 28.738 0.196 0.000 1.007 255 Q HN 0.334 nan 8.270 nan 0.000 0.508 256 N N -0.283 118.509 118.700 0.154 0.000 2.446 256 N HA -0.040 4.700 4.740 -0.001 0.000 0.179 256 N C -0.364 175.031 175.510 -0.191 0.000 1.054 256 N CA 0.430 53.428 53.050 -0.087 0.000 0.905 256 N CB 0.159 38.454 38.487 -0.320 0.000 0.973 256 N HN 0.231 nan 8.380 nan 0.000 0.448 257 Y N 0.122 120.543 120.300 0.201 0.000 2.334 257 Y HA 0.385 4.935 4.550 -0.001 0.000 0.328 257 Y C 0.771 176.959 175.900 0.480 0.000 1.130 257 Y CA -0.997 57.294 58.100 0.319 0.000 1.163 257 Y CB 1.269 39.839 38.460 0.184 0.000 1.207 257 Y HN -0.196 nan 8.280 nan 0.000 0.471 258 T N -0.877 114.044 114.554 0.610 0.000 2.876 258 T HA 0.476 4.825 4.350 -0.001 0.000 0.289 258 T C -0.910 173.816 174.700 0.044 0.000 1.014 258 T CA -0.874 61.405 62.100 0.298 0.000 0.986 258 T CB 1.120 70.089 68.868 0.168 0.000 1.021 258 T HN 0.806 nan 8.240 nan 0.000 0.458 259 c N 4.028 122.304 118.600 -0.541 0.000 2.358 259 c HA 0.625 5.194 4.570 -0.001 0.000 0.342 259 c C -0.394 173.273 174.090 -0.705 0.000 1.234 259 c CA -0.322 55.464 56.329 -0.905 0.000 1.969 259 c CB -0.581 41.208 42.510 -1.202 0.000 2.346 259 c HN 0.999 nan 8.230 nan 0.000 0.525 260 H N 3.819 122.742 119.070 -0.244 0.000 2.529 260 H HA 0.576 5.131 4.556 -0.001 0.000 0.348 260 H C -0.937 174.350 175.328 -0.069 0.000 1.079 260 H CA -0.337 55.651 56.048 -0.100 0.000 1.198 260 H CB 1.904 31.674 29.762 0.013 0.000 1.521 260 H HN 0.520 nan 8.280 nan 0.000 0.514 261 V N 3.850 123.741 119.914 -0.038 0.000 2.531 261 V HA 0.204 4.324 4.120 -0.001 0.000 0.301 261 V C -0.631 175.429 176.094 -0.057 0.000 1.034 261 V CA -0.746 61.536 62.300 -0.031 0.000 0.865 261 V CB 1.614 33.374 31.823 -0.105 0.000 0.995 261 V HN 0.757 nan 8.190 nan 0.000 0.424 262 H N 3.177 122.227 119.070 -0.034 0.000 2.524 262 H HA 0.799 5.355 4.556 -0.001 0.000 0.353 262 H C -0.532 174.806 175.328 0.016 0.000 1.136 262 H CA -0.327 55.716 56.048 -0.009 0.000 1.193 262 H CB 1.564 31.314 29.762 -0.021 0.000 1.558 262 H HN 0.785 nan 8.280 nan 0.000 0.515 263 H N 1.180 120.257 119.070 0.012 0.000 3.060 263 H HA 0.092 4.648 4.556 -0.001 0.000 0.330 263 H C 0.254 175.579 175.328 -0.005 0.000 1.305 263 H CA -0.525 55.498 56.048 -0.042 0.000 1.209 263 H CB 1.672 31.373 29.762 -0.103 0.000 1.913 263 H HN 0.716 nan 8.280 nan 0.000 0.534 264 K N 1.647 121.733 120.400 -0.523 0.000 2.211 264 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 264 K C 1.286 177.882 176.600 -0.007 0.000 1.047 264 K CA 1.737 57.881 56.287 -0.239 0.000 0.935 264 K CB -0.342 31.980 32.500 -0.297 0.000 0.728 264 K HN 0.593 nan 8.250 nan 0.000 0.452 265 G N 0.715 109.662 108.800 0.245 0.000 2.985 265 G HA2 0.108 4.067 3.960 -0.001 0.000 0.209 265 G HA3 0.108 4.067 3.960 -0.001 0.000 0.209 265 G C 0.257 175.270 174.900 0.188 0.000 1.165 265 G CA -0.241 45.030 45.100 0.285 0.000 0.776 265 G HN 0.136 nan 8.290 nan 0.000 0.541 266 L N 0.845 122.160 121.223 0.155 0.000 2.313 266 L HA 0.285 4.625 4.340 -0.001 0.000 0.273 266 L C -1.632 175.257 176.870 0.031 0.000 1.028 266 L CA -1.700 53.183 54.840 0.071 0.000 0.871 266 L CB 2.251 44.336 42.059 0.043 0.000 1.242 266 L HN -0.093 nan 8.230 nan 0.000 0.434 267 P HA -0.121 nan 4.420 nan 0.000 0.216 267 P C -0.280 177.018 177.300 -0.002 0.000 1.150 267 P CA 1.291 64.400 63.100 0.016 0.000 0.837 267 P CB 0.362 32.072 31.700 0.017 0.000 0.786 268 E N -0.745 119.443 120.200 -0.019 0.000 2.222 268 E HA 0.329 4.679 4.350 -0.001 0.000 0.267 268 E C -2.499 174.040 176.600 -0.102 0.000 0.884 268 E CA -2.630 53.741 56.400 -0.047 0.000 0.764 268 E CB 1.129 30.810 29.700 -0.031 0.000 1.169 268 E HN 0.012 nan 8.360 nan 0.000 0.413 269 P HA 0.031 nan 4.420 nan 0.000 0.270 269 P C -0.820 176.362 177.300 -0.198 0.000 1.223 269 P CA -0.475 62.411 63.100 -0.357 0.000 0.785 269 P CB 0.480 31.688 31.700 -0.820 0.000 0.923 270 L N 1.462 122.578 121.223 -0.179 0.000 2.421 270 L HA 0.436 4.775 4.340 -0.001 0.000 0.263 270 L C 0.683 177.441 176.870 -0.186 0.000 1.122 270 L CA 0.783 55.541 54.840 -0.137 0.000 0.804 270 L CB 0.269 42.260 42.059 -0.114 0.000 1.150 270 L HN 0.319 nan 8.230 nan 0.000 0.457 271 T N 3.968 118.409 114.554 -0.189 0.000 2.965 271 T HA 0.681 5.031 4.350 -0.001 0.000 0.306 271 T C -0.552 174.018 174.700 -0.218 0.000 0.991 271 T CA -0.474 61.438 62.100 -0.313 0.000 1.001 271 T CB 0.723 69.492 68.868 -0.165 0.000 0.984 271 T HN 0.464 nan 8.240 nan 0.000 0.446 272 L N 1.333 122.401 121.223 -0.258 0.000 2.277 272 L HA 0.948 5.287 4.340 -0.001 0.000 0.254 272 L C -0.496 176.351 176.870 -0.038 0.000 1.044 272 L CA -1.560 53.212 54.840 -0.114 0.000 0.842 272 L CB 2.198 44.215 42.059 -0.070 0.000 1.422 272 L HN 0.606 nan 8.230 nan 0.000 0.422 273 R N -0.583 119.966 120.500 0.081 0.000 2.766 273 R HA 0.337 4.676 4.340 -0.001 0.000 0.270 273 R C -1.281 175.205 176.300 0.310 0.000 1.035 273 R CA -0.864 55.383 56.100 0.244 0.000 0.911 273 R CB 1.266 31.700 30.300 0.222 0.000 1.243 273 R HN 0.918 nan 8.270 nan 0.000 0.460 274 W N 0.000 121.447 121.300 0.245 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.469 57.345 0.207 0.000 1.226 274 W CB 0.000 29.615 29.460 0.258 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535