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 1ypz_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFYT AVSRPGLGEP WFIIVGYVDD MQVLRFSSKE ETPRMXXXAP DATA SEQUENCE WLEQEEADNW EQQTRIVTIQ GQLSERNLMT LVHFYNKSMD DSHTLQWLQG DATA SEQUENCE cDVEPDRHLC LWYNQLAYDS EDLPTLNENP SSCTXXXXXX XXXXXXXVGN DATA SEQUENCE STVPHISQDL KSHcSDLLQK YLEKGKERLL RSDPPKAHVT RHPRPEGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE LGKEQSYTcH VYHEGLPEPL ILRWGG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.864 174.900 -0.061 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 S N 0.219 115.875 115.700 -0.073 0.000 2.499 2 S HA 0.706 5.176 4.470 -0.000 0.000 0.279 2 S C -0.033 174.513 174.600 -0.090 0.000 1.219 2 S CA -0.597 57.632 58.200 0.048 0.000 1.062 2 S CB 1.299 64.547 63.200 0.079 0.000 0.978 2 S HN 0.461 nan 8.310 nan 0.000 0.489 3 H N 1.115 120.251 119.070 0.110 0.000 2.544 3 H HA 0.851 5.407 4.556 -0.000 0.000 0.342 3 H C 0.419 175.832 175.328 0.141 0.000 1.185 3 H CA -0.355 55.770 56.048 0.128 0.000 1.264 3 H CB 1.528 31.368 29.762 0.129 0.000 1.607 3 H HN 0.923 nan 8.280 nan 0.000 0.550 4 S N 0.433 116.292 115.700 0.265 0.000 2.636 4 S HA 0.592 5.062 4.470 -0.000 0.000 0.268 4 S C -1.816 172.920 174.600 0.227 0.000 1.159 4 S CA -0.945 57.394 58.200 0.232 0.000 0.815 4 S CB 1.503 64.818 63.200 0.191 0.000 1.130 4 S HN 0.578 nan 8.310 nan 0.000 0.471 5 L N 0.433 121.796 121.223 0.233 0.000 2.543 5 L HA 0.847 5.186 4.340 -0.000 0.000 0.265 5 L C -1.696 175.308 176.870 0.223 0.000 0.945 5 L CA -0.228 54.736 54.840 0.207 0.000 0.869 5 L CB 1.866 44.068 42.059 0.239 0.000 1.294 5 L HN 0.889 nan 8.230 nan 0.000 0.405 6 R N 3.769 124.362 120.500 0.154 0.000 2.740 6 R HA 0.571 4.911 4.340 -0.000 0.000 0.273 6 R C -1.856 174.542 176.300 0.163 0.000 0.998 6 R CA -0.696 55.529 56.100 0.208 0.000 0.900 6 R CB 1.721 32.108 30.300 0.146 0.000 1.223 6 R HN 0.569 nan 8.270 nan 0.000 0.466 7 Y N 1.024 121.452 120.300 0.213 0.000 2.350 7 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 7 Y C -0.322 175.730 175.900 0.252 0.000 0.961 7 Y CA -1.136 57.170 58.100 0.343 0.000 1.100 7 Y CB 1.198 39.782 38.460 0.207 0.000 1.179 7 Y HN 0.310 nan 8.280 nan 0.000 0.454 8 F N 3.482 123.622 119.950 0.317 0.000 2.293 8 F HA 0.264 4.791 4.527 -0.000 0.000 0.370 8 F C -0.105 175.883 175.800 0.312 0.000 1.090 8 F CA -1.715 56.454 58.000 0.280 0.000 1.133 8 F CB -0.045 39.077 39.000 0.202 0.000 1.360 8 F HN 0.480 nan 8.300 nan 0.000 0.489 9 Y N 2.678 123.157 120.300 0.299 0.000 2.346 9 Y HA 0.511 5.061 4.550 -0.000 0.000 0.330 9 Y C -0.191 175.896 175.900 0.311 0.000 1.178 9 Y CA 0.074 58.325 58.100 0.252 0.000 1.331 9 Y CB 0.704 39.191 38.460 0.045 0.000 1.253 9 Y HN 0.550 nan 8.280 nan 0.000 0.529 10 T N 5.194 119.738 114.554 -0.016 0.000 2.991 10 T HA 0.742 5.092 4.350 -0.000 0.000 0.303 10 T C -1.275 173.462 174.700 0.061 0.000 1.015 10 T CA -0.613 61.614 62.100 0.212 0.000 1.007 10 T CB 1.265 70.299 68.868 0.276 0.000 1.034 10 T HN 0.833 nan 8.240 nan 0.000 0.446 11 A N 2.467 125.489 122.820 0.335 0.000 2.449 11 A HA 0.924 5.244 4.320 -0.000 0.000 0.302 11 A C -0.965 176.860 177.584 0.402 0.000 1.048 11 A CA -0.705 51.565 52.037 0.389 0.000 0.708 11 A CB 1.493 20.777 19.000 0.474 0.000 1.274 11 A HN 0.691 nan 8.150 nan 0.000 0.410 12 V N 0.560 120.738 119.914 0.440 0.000 3.001 12 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 12 V C 0.341 176.594 176.094 0.265 0.000 1.099 12 V CA -0.543 61.937 62.300 0.300 0.000 0.989 12 V CB 2.191 34.126 31.823 0.187 0.000 1.040 12 V HN 1.063 nan 8.190 nan 0.000 0.434 13 S N 2.498 118.309 115.700 0.185 0.000 2.509 13 S HA 0.696 5.166 4.470 -0.000 0.000 0.297 13 S C -0.609 174.039 174.600 0.079 0.000 1.118 13 S CA -0.733 57.557 58.200 0.150 0.000 1.074 13 S CB 0.929 64.219 63.200 0.150 0.000 1.038 13 S HN 0.677 nan 8.310 nan 0.000 0.498 14 R N 3.129 123.673 120.500 0.072 0.000 2.476 14 R HA 0.348 4.688 4.340 -0.000 0.000 0.305 14 R C -2.790 173.522 176.300 0.020 0.000 0.965 14 R CA -2.111 54.011 56.100 0.036 0.000 0.867 14 R CB 1.432 31.768 30.300 0.061 0.000 1.176 14 R HN 0.455 nan 8.270 nan 0.000 0.447 15 P HA -0.111 nan 4.420 nan 0.000 0.169 15 P C 0.286 177.587 177.300 0.002 0.000 0.959 15 P CA 1.165 64.256 63.100 -0.014 0.000 1.293 15 P CB -0.257 31.432 31.700 -0.019 0.000 1.566 16 G N 1.775 110.581 108.800 0.009 0.000 2.353 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.294 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.294 16 G C 0.160 175.076 174.900 0.027 0.000 1.077 16 G CA -0.220 44.891 45.100 0.017 0.000 1.098 16 G HN 0.573 nan 8.290 nan 0.000 0.511 17 L N -0.255 120.992 121.223 0.040 0.000 3.014 17 L HA 0.519 4.858 4.340 -0.000 0.000 0.263 17 L C 1.905 178.809 176.870 0.057 0.000 1.207 17 L CA 0.873 55.742 54.840 0.048 0.000 1.017 17 L CB -0.018 42.076 42.059 0.059 0.000 1.360 17 L HN 1.305 nan 8.230 nan 0.000 0.560 18 G N 0.511 109.343 108.800 0.053 0.000 4.610 18 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.323 18 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.323 18 G C 0.258 175.204 174.900 0.076 0.000 1.377 18 G CA 0.292 45.426 45.100 0.056 0.000 1.023 18 G HN 0.416 nan 8.290 nan 0.000 0.755 19 E N 2.768 123.020 120.200 0.086 0.000 2.289 19 E HA 0.441 4.791 4.350 -0.000 0.000 0.278 19 E C -1.826 174.864 176.600 0.149 0.000 1.032 19 E CA -1.492 54.975 56.400 0.111 0.000 0.854 19 E CB 1.330 31.093 29.700 0.105 0.000 1.046 19 E HN 0.277 nan 8.360 nan 0.000 0.409 20 P HA 0.039 nan 4.420 nan 0.000 0.306 20 P C -1.215 176.289 177.300 0.340 0.000 1.301 20 P CA -0.293 62.957 63.100 0.249 0.000 0.744 20 P CB 0.403 32.253 31.700 0.251 0.000 1.400 21 W N 0.286 121.688 121.300 0.170 0.000 2.915 21 W HA 0.601 5.261 4.660 -0.000 0.000 0.337 21 W C -1.670 174.988 176.519 0.232 0.000 1.102 21 W CA -0.341 57.085 57.345 0.135 0.000 1.224 21 W CB 1.143 30.640 29.460 0.061 0.000 1.416 21 W HN 0.349 nan 8.180 nan 0.000 0.503 22 F N 4.888 124.539 119.950 -0.498 0.000 2.858 22 F HA 0.801 5.328 4.527 -0.000 0.000 0.319 22 F C -1.830 173.529 175.800 -0.736 0.000 1.166 22 F CA -1.475 56.247 58.000 -0.463 0.000 0.899 22 F CB 0.747 39.579 39.000 -0.281 0.000 1.332 22 F HN 0.246 nan 8.300 nan 0.000 0.461 23 I N 1.104 121.433 120.570 -0.401 0.000 3.263 23 I HA 0.510 4.680 4.170 -0.000 0.000 0.314 23 I C -1.355 174.758 176.117 -0.006 0.000 1.269 23 I CA -1.069 60.002 61.300 -0.381 0.000 0.942 23 I CB 2.618 40.450 38.000 -0.281 0.000 1.305 23 I HN 0.678 nan 8.210 nan 0.000 0.474 24 I N 3.156 123.776 120.570 0.084 0.000 2.743 24 I HA 0.145 4.315 4.170 -0.000 0.000 0.268 24 I C -0.704 175.564 176.117 0.251 0.000 1.441 24 I CA -0.278 61.175 61.300 0.255 0.000 0.912 24 I CB 1.472 39.706 38.000 0.391 0.000 1.410 24 I HN 0.128 nan 8.210 nan 0.000 0.540 25 V N 2.496 122.555 119.914 0.241 0.000 2.811 25 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 25 V C 0.950 177.224 176.094 0.299 0.000 1.063 25 V CA -0.107 62.309 62.300 0.194 0.000 1.088 25 V CB 1.206 33.155 31.823 0.210 0.000 0.982 25 V HN 0.733 nan 8.190 nan 0.000 0.485 26 G N 2.100 110.964 108.800 0.107 0.000 2.571 26 G HA2 0.712 4.672 3.960 -0.000 0.000 0.304 26 G HA3 0.712 4.672 3.960 -0.000 0.000 0.304 26 G C -1.992 172.889 174.900 -0.032 0.000 1.314 26 G CA -0.376 44.760 45.100 0.060 0.000 0.975 26 G HN 0.432 nan 8.290 nan 0.000 0.485 27 Y N -0.767 119.479 120.300 -0.089 0.000 2.644 27 Y HA 0.701 5.251 4.550 -0.000 0.000 0.338 27 Y C -0.318 175.576 175.900 -0.010 0.000 1.119 27 Y CA -1.076 57.005 58.100 -0.032 0.000 1.060 27 Y CB 2.600 41.066 38.460 0.011 0.000 1.294 27 Y HN 0.449 nan 8.280 nan 0.000 0.472 28 V N 0.892 120.958 119.914 0.252 0.000 2.711 28 V HA 0.241 4.361 4.120 -0.000 0.000 0.304 28 V C -0.905 175.360 176.094 0.286 0.000 1.097 28 V CA -1.258 61.175 62.300 0.221 0.000 0.906 28 V CB 1.612 33.536 31.823 0.168 0.000 1.015 28 V HN 0.860 nan 8.190 nan 0.000 0.427 29 D N 4.370 124.919 120.400 0.248 0.000 2.755 29 D HA -0.218 4.422 4.640 -0.000 0.000 0.227 29 D C 0.613 177.068 176.300 0.258 0.000 1.211 29 D CA 1.514 55.654 54.000 0.233 0.000 0.663 29 D CB -0.675 40.301 40.800 0.294 0.000 0.983 29 D HN 0.846 nan 8.370 nan 0.000 0.407 30 D N -2.068 118.452 120.400 0.200 0.000 3.079 30 D HA -0.253 4.387 4.640 -0.000 0.000 0.214 30 D C -0.001 176.552 176.300 0.421 0.000 1.145 30 D CA 1.372 55.494 54.000 0.204 0.000 0.958 30 D CB -1.264 39.510 40.800 -0.043 0.000 1.117 30 D HN 0.531 nan 8.370 nan 0.000 0.416 31 M N 0.785 120.667 119.600 0.469 0.000 2.253 31 M HA 0.270 4.750 4.480 -0.000 0.000 0.314 31 M C -0.477 175.954 176.300 0.218 0.000 1.019 31 M CA -0.416 55.099 55.300 0.358 0.000 0.932 31 M CB 1.949 34.720 32.600 0.284 0.000 1.606 31 M HN -0.021 nan 8.290 nan 0.000 0.430 32 Q N 2.906 122.685 119.800 -0.035 0.000 2.286 32 Q HA 0.329 4.669 4.340 -0.000 0.000 0.267 32 Q C 0.288 176.292 176.000 0.008 0.000 1.028 32 Q CA -0.089 55.505 55.803 -0.348 0.000 0.901 32 Q CB 0.650 29.080 28.738 -0.514 0.000 1.183 32 Q HN 0.771 nan 8.270 nan 0.000 0.392 33 V N 2.519 122.287 119.914 -0.243 0.000 3.502 33 V HA 0.443 4.563 4.120 -0.000 0.000 0.288 33 V C -0.075 175.744 176.094 -0.459 0.000 1.461 33 V CA -0.119 61.890 62.300 -0.485 0.000 1.029 33 V CB 0.125 31.319 31.823 -1.048 0.000 0.843 33 V HN 0.634 nan 8.190 nan 0.000 0.438 34 L N 0.175 121.240 121.223 -0.264 0.000 2.838 34 L HA 0.752 5.092 4.340 -0.000 0.000 0.266 34 L C -1.367 175.496 176.870 -0.012 0.000 1.040 34 L CA -0.762 54.034 54.840 -0.074 0.000 0.906 34 L CB 2.144 44.231 42.059 0.048 0.000 1.501 34 L HN 0.288 nan 8.230 nan 0.000 0.407 35 R N 1.899 122.444 120.500 0.076 0.000 2.687 35 R HA 0.599 4.939 4.340 -0.000 0.000 0.265 35 R C -2.464 173.958 176.300 0.205 0.000 1.048 35 R CA -0.473 55.685 56.100 0.097 0.000 0.884 35 R CB 1.863 32.170 30.300 0.012 0.000 1.258 35 R HN 0.590 nan 8.270 nan 0.000 0.469 36 F N 1.695 121.632 119.950 -0.023 0.000 2.690 36 F HA 0.557 5.084 4.527 -0.000 0.000 0.311 36 F C -1.661 174.031 175.800 -0.181 0.000 1.111 36 F CA 0.275 58.247 58.000 -0.046 0.000 1.003 36 F CB 1.958 40.989 39.000 0.052 0.000 1.283 36 F HN 0.694 nan 8.300 nan 0.000 0.442 37 S N 2.417 117.180 115.700 -1.562 0.000 2.661 37 S HA 0.648 5.118 4.470 -0.000 0.000 0.268 37 S C -1.119 172.510 174.600 -1.618 0.000 1.162 37 S CA -0.244 56.974 58.200 -1.638 0.000 0.817 37 S CB 0.754 63.304 63.200 -1.082 0.000 1.141 37 S HN 1.561 nan 8.310 nan 0.000 0.477 38 S N 0.803 115.608 115.700 -1.491 0.000 2.593 38 S HA 0.414 4.883 4.470 -0.000 0.000 0.269 38 S C 0.384 174.702 174.600 -0.471 0.000 1.334 38 S CA 0.433 58.218 58.200 -0.692 0.000 1.015 38 S CB 0.327 63.292 63.200 -0.393 0.000 0.912 38 S HN 1.508 nan 8.310 nan 0.000 0.541 39 K N -0.337 119.916 120.400 -0.244 0.000 3.117 39 K HA -0.187 4.133 4.320 -0.000 0.000 0.269 39 K C -0.738 175.741 176.600 -0.201 0.000 1.098 39 K CA 1.190 57.373 56.287 -0.173 0.000 0.785 39 K CB -1.464 30.939 32.500 -0.161 0.000 1.242 39 K HN 0.878 nan 8.250 nan 0.000 0.491 40 E N -0.350 119.713 120.200 -0.229 0.000 2.321 40 E HA 0.146 4.496 4.350 -0.000 0.000 0.278 40 E C -0.214 176.356 176.600 -0.051 0.000 0.902 40 E CA -0.677 55.608 56.400 -0.193 0.000 0.758 40 E CB 1.396 30.884 29.700 -0.354 0.000 1.213 40 E HN 0.183 nan 8.360 nan 0.000 0.426 41 E N 0.493 120.713 120.200 0.034 0.000 2.431 41 E HA 0.066 4.416 4.350 -0.000 0.000 0.200 41 E C 0.403 177.107 176.600 0.173 0.000 0.995 41 E CA 0.685 57.152 56.400 0.111 0.000 0.915 41 E CB 0.945 30.680 29.700 0.058 0.000 0.930 41 E HN 0.616 nan 8.360 nan 0.000 0.496 42 T N -1.367 113.283 114.554 0.160 0.000 2.841 42 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 42 T C -2.956 171.868 174.700 0.207 0.000 1.166 42 T CA -2.143 60.057 62.100 0.167 0.000 1.007 42 T CB 1.988 70.906 68.868 0.083 0.000 1.253 42 T HN -0.321 nan 8.240 nan 0.000 0.511 43 P HA 0.382 nan 4.420 nan 0.000 0.251 43 P C -0.504 176.854 177.300 0.097 0.000 1.718 43 P CA -0.571 62.627 63.100 0.162 0.000 1.119 43 P CB -0.140 31.636 31.700 0.127 0.000 1.762 44 R N 3.543 124.087 120.500 0.073 0.000 2.540 44 R HA 0.126 4.466 4.340 -0.000 0.000 0.317 44 R C 0.778 177.090 176.300 0.020 0.000 1.233 44 R CA 0.153 56.272 56.100 0.031 0.000 1.003 44 R CB -0.451 29.855 30.300 0.010 0.000 1.034 44 R HN 0.422 nan 8.270 nan 0.000 0.483 50 P HA -0.155 nan 4.420 nan 0.000 0.216 50 P C 1.523 178.841 177.300 0.030 0.000 1.150 50 P CA 1.899 65.005 63.100 0.010 0.000 0.843 50 P CB -0.080 31.680 31.700 0.100 0.000 0.787 51 W N -1.150 120.142 121.300 -0.013 0.000 2.632 51 W HA 0.036 4.696 4.660 -0.000 0.000 0.248 51 W C -0.389 176.134 176.519 0.006 0.000 1.259 51 W CA 0.180 57.517 57.345 -0.013 0.000 1.288 51 W CB -1.648 27.792 29.460 -0.033 0.000 1.136 51 W HN -0.038 nan 8.180 nan 0.000 0.640 52 L N 3.076 124.123 121.223 -0.293 0.000 2.297 52 L HA 0.181 4.521 4.340 -0.000 0.000 0.277 52 L C -0.241 176.572 176.870 -0.094 0.000 1.040 52 L CA -0.501 54.195 54.840 -0.239 0.000 0.867 52 L CB 0.705 42.524 42.059 -0.399 0.000 1.244 52 L HN -0.215 nan 8.230 nan 0.000 0.433 53 E N 3.003 123.190 120.200 -0.022 0.000 1.865 53 E HA 0.165 4.515 4.350 -0.000 0.000 0.269 53 E C -0.565 176.036 176.600 0.002 0.000 1.177 53 E CA -0.450 55.948 56.400 -0.002 0.000 0.932 53 E CB -0.077 29.633 29.700 0.018 0.000 1.066 53 E HN 0.433 nan 8.360 nan 0.000 0.405 54 Q N 1.203 121.002 119.800 -0.001 0.000 2.382 54 Q HA 0.283 4.622 4.340 -0.000 0.000 0.229 54 Q C -0.223 175.788 176.000 0.019 0.000 1.006 54 Q CA -0.812 55.001 55.803 0.017 0.000 0.916 54 Q CB 0.582 29.337 28.738 0.028 0.000 1.235 54 Q HN 0.335 nan 8.270 nan 0.000 0.512 55 E N 0.792 121.007 120.200 0.026 0.000 2.229 55 E HA 0.011 4.361 4.350 -0.000 0.000 0.283 55 E C -0.047 176.555 176.600 0.004 0.000 1.030 55 E CA 0.236 56.645 56.400 0.016 0.000 0.836 55 E CB 0.457 30.168 29.700 0.019 0.000 1.068 55 E HN 0.685 nan 8.360 nan 0.000 0.401 56 E N 1.764 121.964 120.200 -0.000 0.000 2.986 56 E HA -0.382 3.968 4.350 -0.000 0.000 0.215 56 E C -0.161 176.430 176.600 -0.016 0.000 0.977 56 E CA 1.987 58.382 56.400 -0.008 0.000 1.777 56 E CB -0.725 28.969 29.700 -0.010 0.000 1.681 56 E HN 0.567 nan 8.360 nan 0.000 0.405 57 A N 1.613 124.417 122.820 -0.027 0.000 2.301 57 A HA 0.249 4.568 4.320 -0.000 0.000 0.312 57 A C -0.720 176.830 177.584 -0.056 0.000 1.182 57 A CA -0.617 51.393 52.037 -0.045 0.000 0.826 57 A CB 0.672 19.635 19.000 -0.062 0.000 1.134 57 A HN 0.108 nan 8.150 nan 0.000 0.501 58 D N 3.011 123.376 120.400 -0.060 0.000 2.435 58 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 58 D C 0.088 176.293 176.300 -0.159 0.000 1.215 58 D CA -0.147 53.816 54.000 -0.061 0.000 0.947 58 D CB 0.396 41.178 40.800 -0.030 0.000 1.048 58 D HN 0.475 nan 8.370 nan 0.000 0.512 59 N N 0.904 119.438 118.700 -0.277 0.000 2.461 59 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 59 N C -0.310 174.530 175.510 -1.118 0.000 1.134 59 N CA 0.253 52.915 53.050 -0.646 0.000 0.878 59 N CB 0.252 38.315 38.487 -0.708 0.000 0.972 59 N HN 0.488 nan 8.380 nan 0.000 0.456 60 W N 0.568 121.830 121.300 -0.065 0.000 2.453 60 W HA 0.343 5.003 4.660 -0.000 0.000 0.310 60 W C 0.278 176.749 176.519 -0.081 0.000 1.000 60 W CA -0.639 56.656 57.345 -0.083 0.000 1.367 60 W CB 0.849 30.234 29.460 -0.126 0.000 1.269 60 W HN -0.030 nan 8.180 nan 0.000 0.418 61 E N 0.639 120.882 120.200 0.072 0.000 2.703 61 E HA -0.043 4.307 4.350 -0.000 0.000 0.214 61 E C 1.635 178.225 176.600 -0.016 0.000 0.944 61 E CA -0.169 56.243 56.400 0.020 0.000 1.299 61 E CB 0.540 30.224 29.700 -0.026 0.000 1.189 61 E HN 0.236 nan 8.360 nan 0.000 0.597 62 Q N 1.203 121.000 119.800 -0.005 0.000 2.439 62 Q HA -0.186 4.154 4.340 -0.000 0.000 0.211 62 Q C 1.998 177.903 176.000 -0.157 0.000 0.978 62 Q CA 1.449 57.201 55.803 -0.085 0.000 0.897 62 Q CB 0.021 28.709 28.738 -0.083 0.000 0.956 62 Q HN 0.589 nan 8.270 nan 0.000 0.483 63 Q N -1.537 118.206 119.800 -0.095 0.000 2.331 63 Q HA -0.007 4.333 4.340 -0.000 0.000 0.203 63 Q C 1.331 177.271 176.000 -0.100 0.000 0.944 63 Q CA 1.275 57.015 55.803 -0.105 0.000 0.892 63 Q CB -0.037 28.710 28.738 0.014 0.000 0.983 63 Q HN 0.044 nan 8.270 nan 0.000 0.482 64 T N 0.723 115.229 114.554 -0.081 0.000 2.857 64 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 64 T C 1.616 176.218 174.700 -0.164 0.000 1.048 64 T CA 1.169 63.197 62.100 -0.120 0.000 1.139 64 T CB -0.102 68.724 68.868 -0.069 0.000 0.874 64 T HN 0.260 nan 8.240 nan 0.000 0.455 65 R N 1.483 121.904 120.500 -0.130 0.000 2.080 65 R HA -0.003 4.337 4.340 -0.000 0.000 0.236 65 R C 2.151 178.360 176.300 -0.151 0.000 1.137 65 R CA 1.460 57.485 56.100 -0.124 0.000 0.943 65 R CB -0.969 29.266 30.300 -0.109 0.000 0.846 65 R HN 0.403 nan 8.270 nan 0.000 0.431 66 I N -0.242 120.224 120.570 -0.173 0.000 2.069 66 I HA -0.347 3.823 4.170 -0.000 0.000 0.237 66 I C 2.187 178.177 176.117 -0.213 0.000 1.053 66 I CA 1.857 63.042 61.300 -0.191 0.000 1.311 66 I CB -0.588 37.279 38.000 -0.221 0.000 1.030 66 I HN 0.040 nan 8.210 nan 0.000 0.398 67 V N 0.722 120.488 119.914 -0.247 0.000 2.219 67 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 67 V C 2.506 178.377 176.094 -0.372 0.000 1.053 67 V CA 2.761 64.876 62.300 -0.308 0.000 1.009 67 V CB -1.382 30.188 31.823 -0.421 0.000 0.636 67 V HN 0.517 nan 8.190 nan 0.000 0.445 68 T N 0.439 114.700 114.554 -0.488 0.000 2.597 68 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 68 T C 1.824 176.472 174.700 -0.087 0.000 1.053 68 T CA 2.287 64.204 62.100 -0.305 0.000 1.165 68 T CB -0.462 68.297 68.868 -0.183 0.000 0.863 68 T HN 0.340 nan 8.240 nan 0.000 0.427 69 I N 0.980 121.492 120.570 -0.098 0.000 2.248 69 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 69 I C 2.890 178.967 176.117 -0.066 0.000 1.107 69 I CA 1.515 62.779 61.300 -0.060 0.000 1.373 69 I CB -0.469 37.490 38.000 -0.067 0.000 1.055 69 I HN 0.380 nan 8.210 nan 0.000 0.418 70 Q N 0.689 120.424 119.800 -0.107 0.000 2.170 70 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 70 Q C 2.176 178.143 176.000 -0.055 0.000 0.976 70 Q CA 1.737 57.467 55.803 -0.122 0.000 0.858 70 Q CB -0.178 28.455 28.738 -0.175 0.000 0.907 70 Q HN 0.581 nan 8.270 nan 0.000 0.433 71 G N 0.249 109.025 108.800 -0.040 0.000 2.434 71 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.214 71 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.214 71 G C 1.166 175.975 174.900 -0.151 0.000 1.202 71 G CA 0.788 45.772 45.100 -0.194 0.000 0.788 71 G HN 0.385 nan 8.290 nan 0.000 0.539 72 Q N 0.000 119.799 119.800 -0.003 0.000 1.956 72 Q HA -0.069 4.271 4.340 -0.000 0.000 0.208 72 Q C 2.693 178.690 176.000 -0.005 0.000 0.998 72 Q CA 1.416 57.228 55.803 0.015 0.000 0.855 72 Q CB -0.538 28.217 28.738 0.028 0.000 0.928 72 Q HN 0.388 nan 8.270 nan 0.000 0.418 73 L N 1.376 122.594 121.223 -0.008 0.000 2.151 73 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 73 L C 2.777 179.659 176.870 0.021 0.000 1.084 73 L CA 1.284 56.128 54.840 0.007 0.000 0.764 73 L CB -1.041 41.017 42.059 -0.002 0.000 0.891 73 L HN 0.395 nan 8.230 nan 0.000 0.435 74 S N -0.432 115.266 115.700 -0.003 0.000 2.389 74 S HA -0.354 4.116 4.470 -0.000 0.000 0.231 74 S C 1.770 176.433 174.600 0.106 0.000 1.052 74 S CA 1.953 60.193 58.200 0.067 0.000 1.053 74 S CB -0.487 62.679 63.200 -0.056 0.000 0.886 74 S HN 0.616 nan 8.310 nan 0.000 0.456 75 E N 1.281 121.522 120.200 0.068 0.000 2.001 75 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 75 E C 2.442 179.101 176.600 0.099 0.000 1.002 75 E CA 1.129 57.587 56.400 0.096 0.000 0.819 75 E CB -0.274 29.473 29.700 0.078 0.000 0.769 75 E HN 0.558 nan 8.360 nan 0.000 0.454 76 R N 0.446 120.991 120.500 0.074 0.000 2.153 76 R HA -0.213 4.127 4.340 -0.000 0.000 0.252 76 R C 2.132 178.480 176.300 0.080 0.000 1.158 76 R CA 2.094 58.234 56.100 0.067 0.000 0.975 76 R CB -0.138 30.194 30.300 0.052 0.000 0.871 76 R HN 0.272 nan 8.270 nan 0.000 0.450 77 N N 0.499 119.255 118.700 0.094 0.000 2.022 77 N HA -0.216 4.524 4.740 -0.000 0.000 0.194 77 N C 1.804 177.399 175.510 0.142 0.000 1.057 77 N CA 1.431 54.544 53.050 0.105 0.000 0.849 77 N CB -0.609 37.953 38.487 0.125 0.000 1.044 77 N HN 0.222 nan 8.380 nan 0.000 0.424 78 L N 0.644 121.991 121.223 0.206 0.000 2.197 78 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 78 L C 2.351 179.354 176.870 0.222 0.000 1.095 78 L CA 0.909 55.922 54.840 0.289 0.000 0.764 78 L CB -0.088 42.148 42.059 0.294 0.000 0.897 78 L HN 0.209 nan 8.230 nan 0.000 0.436 79 M N -0.738 118.949 119.600 0.144 0.000 2.091 79 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 79 M C 2.556 178.903 176.300 0.079 0.000 1.076 79 M CA 2.593 57.948 55.300 0.091 0.000 1.111 79 M CB -1.395 31.242 32.600 0.062 0.000 1.291 79 M HN 0.434 nan 8.290 nan 0.000 0.417 80 T N -0.147 114.453 114.554 0.076 0.000 2.684 80 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 80 T C 1.991 176.735 174.700 0.073 0.000 1.036 80 T CA 1.115 63.263 62.100 0.081 0.000 1.148 80 T CB -0.800 68.099 68.868 0.052 0.000 0.863 80 T HN 0.153 nan 8.240 nan 0.000 0.436 81 L N 1.088 122.309 121.223 -0.003 0.000 2.043 81 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 81 L C 2.958 179.739 176.870 -0.149 0.000 1.075 81 L CA 1.435 56.152 54.840 -0.204 0.000 0.752 81 L CB -1.527 40.255 42.059 -0.462 0.000 0.891 81 L HN 0.266 nan 8.230 nan 0.000 0.432 82 V N -1.257 118.686 119.914 0.047 0.000 2.469 82 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 82 V C 2.375 178.628 176.094 0.264 0.000 1.064 82 V CA 1.639 64.070 62.300 0.217 0.000 1.066 82 V CB -0.739 31.239 31.823 0.258 0.000 0.667 82 V HN 0.542 nan 8.190 nan 0.000 0.461 83 H N -2.362 116.773 119.070 0.107 0.000 2.465 83 H HA -0.041 4.515 4.556 -0.000 0.000 0.289 83 H C 2.143 177.497 175.328 0.042 0.000 1.022 83 H CA 0.931 57.024 56.048 0.075 0.000 1.340 83 H CB 0.187 29.982 29.762 0.056 0.000 1.437 83 H HN 0.433 nan 8.280 nan 0.000 0.539 84 F N 1.046 120.997 119.950 0.002 0.000 2.095 84 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 84 F C -0.051 175.565 175.800 -0.307 0.000 1.104 84 F CA 1.184 59.062 58.000 -0.203 0.000 1.232 84 F CB -0.050 38.766 39.000 -0.307 0.000 0.987 84 F HN -0.027 nan 8.300 nan 0.000 0.475 85 Y N 0.784 121.150 120.300 0.110 0.000 2.323 85 Y HA 0.235 4.785 4.550 -0.000 0.000 0.331 85 Y C 0.164 176.094 175.900 0.051 0.000 1.092 85 Y CA -1.097 57.029 58.100 0.044 0.000 1.150 85 Y CB 0.160 38.668 38.460 0.079 0.000 1.200 85 Y HN -0.092 nan 8.280 nan 0.000 0.472 86 N N 4.714 123.506 118.700 0.152 0.000 2.423 86 N HA 0.104 4.844 4.740 -0.000 0.000 0.275 86 N C -1.098 174.532 175.510 0.199 0.000 1.283 86 N CA 0.092 53.219 53.050 0.129 0.000 0.932 86 N CB 0.191 38.717 38.487 0.066 0.000 1.185 86 N HN 0.432 nan 8.380 nan 0.000 0.483 87 K N 1.211 121.756 120.400 0.243 0.000 2.581 87 K HA 0.148 4.467 4.320 -0.000 0.000 0.249 87 K C -0.847 175.896 176.600 0.238 0.000 0.966 87 K CA -0.700 55.770 56.287 0.304 0.000 0.811 87 K CB 1.659 34.467 32.500 0.512 0.000 1.223 87 K HN 0.533 nan 8.250 nan 0.000 0.438 88 S N 2.904 118.695 115.700 0.151 0.000 2.498 88 S HA 0.067 4.537 4.470 -0.000 0.000 0.281 88 S C 1.036 175.629 174.600 -0.011 0.000 1.265 88 S CA -0.353 57.889 58.200 0.070 0.000 1.071 88 S CB 0.372 63.601 63.200 0.047 0.000 0.894 88 S HN 0.623 nan 8.310 nan 0.000 0.491 89 M N 1.920 121.515 119.600 -0.008 0.000 2.763 89 M HA -0.021 4.459 4.480 -0.000 0.000 0.244 89 M C 0.502 176.756 176.300 -0.078 0.000 1.065 89 M CA 0.599 55.866 55.300 -0.055 0.000 1.070 89 M CB -0.365 32.224 32.600 -0.018 0.000 1.494 89 M HN 0.621 nan 8.290 nan 0.000 0.546 90 D N 0.052 120.410 120.400 -0.069 0.000 2.367 90 D HA 0.049 4.689 4.640 -0.000 0.000 0.207 90 D C -0.328 175.924 176.300 -0.081 0.000 1.034 90 D CA 0.610 54.577 54.000 -0.054 0.000 0.861 90 D CB 0.262 41.049 40.800 -0.021 0.000 0.943 90 D HN 0.305 nan 8.370 nan 0.000 0.515 91 D N 0.158 120.466 120.400 -0.153 0.000 2.280 91 D HA 0.102 4.742 4.640 -0.000 0.000 0.236 91 D C -0.229 175.907 176.300 -0.274 0.000 1.082 91 D CA -0.170 53.739 54.000 -0.151 0.000 0.834 91 D CB 1.517 42.283 40.800 -0.058 0.000 1.100 91 D HN -0.276 nan 8.370 nan 0.000 0.486 92 S N 2.510 118.151 115.700 -0.099 0.000 2.599 92 S HA -0.029 4.440 4.470 -0.000 0.000 0.303 92 S C -0.486 174.170 174.600 0.093 0.000 1.267 92 S CA 0.516 58.694 58.200 -0.036 0.000 1.055 92 S CB 0.037 63.229 63.200 -0.013 0.000 0.790 92 S HN 0.440 nan 8.310 nan 0.000 0.500 93 H N 0.471 119.551 119.070 0.017 0.000 2.946 93 H HA 0.619 5.175 4.556 -0.000 0.000 0.365 93 H C -0.380 174.925 175.328 -0.039 0.000 1.197 93 H CA -0.969 55.062 56.048 -0.028 0.000 1.131 93 H CB 2.231 32.039 29.762 0.076 0.000 1.849 93 H HN 0.656 nan 8.280 nan 0.000 0.555 94 T N 1.191 115.706 114.554 -0.065 0.000 2.923 94 T HA 0.411 4.761 4.350 -0.000 0.000 0.311 94 T C -2.079 172.570 174.700 -0.086 0.000 1.183 94 T CA -0.798 61.297 62.100 -0.009 0.000 1.020 94 T CB 1.411 70.279 68.868 -0.001 0.000 1.165 94 T HN 0.315 nan 8.240 nan 0.000 0.482 95 L N 3.996 125.316 121.223 0.160 0.000 2.415 95 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 95 L C -0.757 176.336 176.870 0.371 0.000 0.984 95 L CA -0.161 54.818 54.840 0.232 0.000 0.853 95 L CB 1.602 43.871 42.059 0.350 0.000 1.215 95 L HN 0.772 nan 8.230 nan 0.000 0.419 96 Q N 4.516 124.480 119.800 0.274 0.000 2.257 96 Q HA 0.452 4.792 4.340 -0.000 0.000 0.255 96 Q C -1.477 174.747 176.000 0.374 0.000 0.920 96 Q CA -0.330 55.684 55.803 0.353 0.000 0.927 96 Q CB 2.168 31.040 28.738 0.224 0.000 1.229 96 Q HN 0.675 nan 8.270 nan 0.000 0.433 97 W N 4.116 125.551 121.300 0.224 0.000 3.032 97 W HA 0.619 5.279 4.660 -0.000 0.000 0.335 97 W C -2.316 174.235 176.519 0.053 0.000 1.154 97 W CA -1.251 56.128 57.345 0.057 0.000 1.204 97 W CB 1.639 31.027 29.460 -0.120 0.000 1.416 97 W HN 0.537 nan 8.180 nan 0.000 0.521 98 L N 5.645 127.244 121.223 0.627 0.000 2.516 98 L HA 0.437 4.777 4.340 -0.000 0.000 0.267 98 L C -1.007 175.938 176.870 0.125 0.000 0.957 98 L CA -0.366 54.577 54.840 0.173 0.000 0.860 98 L CB 1.499 43.442 42.059 -0.193 0.000 1.265 98 L HN 0.564 nan 8.230 nan 0.000 0.403 99 Q N 3.503 123.327 119.800 0.040 0.000 2.433 99 Q HA 1.013 5.353 4.340 -0.000 0.000 0.279 99 Q C -0.443 175.548 176.000 -0.014 0.000 1.105 99 Q CA -0.698 55.000 55.803 -0.175 0.000 0.815 99 Q CB 3.043 31.725 28.738 -0.094 0.000 1.403 99 Q HN 0.977 nan 8.270 nan 0.000 0.435 100 G N -0.327 108.400 108.800 -0.122 0.000 2.333 100 G HA2 0.451 4.411 3.960 -0.000 0.000 0.288 100 G HA3 0.451 4.411 3.960 -0.000 0.000 0.288 100 G C -1.216 173.890 174.900 0.344 0.000 1.286 100 G CA -0.153 45.129 45.100 0.303 0.000 0.865 100 G HN 1.363 nan 8.290 nan 0.000 0.506 101 c N -1.497 117.351 118.600 0.414 0.000 3.259 101 c HA 0.839 5.409 4.570 -0.000 0.000 0.344 101 c C -1.336 172.966 174.090 0.354 0.000 1.401 101 c CA -1.230 55.346 56.329 0.412 0.000 1.219 101 c CB 1.369 44.139 42.510 0.434 0.000 1.521 101 c HN 0.873 nan 8.230 nan 0.000 0.455 102 D N -0.600 119.987 120.400 0.313 0.000 2.449 102 D HA 0.868 5.508 4.640 -0.000 0.000 0.250 102 D C -0.953 175.474 176.300 0.211 0.000 1.050 102 D CA -0.152 54.005 54.000 0.261 0.000 1.024 102 D CB 2.103 43.062 40.800 0.265 0.000 1.218 102 D HN 0.575 nan 8.370 nan 0.000 0.566 103 V N 0.163 120.200 119.914 0.205 0.000 3.077 103 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 103 V C -1.242 174.974 176.094 0.203 0.000 1.276 103 V CA -0.601 61.806 62.300 0.179 0.000 0.993 103 V CB 2.541 34.459 31.823 0.158 0.000 1.076 103 V HN 0.685 nan 8.190 nan 0.000 0.434 104 E N 4.549 124.841 120.200 0.155 0.000 3.664 104 E HA 0.213 4.563 4.350 -0.000 0.000 0.378 104 E C -2.684 173.994 176.600 0.131 0.000 1.032 104 E CA -0.768 55.727 56.400 0.157 0.000 0.817 104 E CB 2.354 32.161 29.700 0.179 0.000 1.281 104 E HN 0.339 nan 8.360 nan 0.000 0.488 105 P HA -0.237 nan 4.420 nan 0.000 0.211 105 P C 0.983 178.418 177.300 0.225 0.000 1.181 105 P CA 1.475 64.665 63.100 0.150 0.000 0.929 105 P CB 0.121 31.880 31.700 0.098 0.000 0.789 106 D N -0.331 120.152 120.400 0.138 0.000 2.587 106 D HA -0.271 4.369 4.640 -0.000 0.000 0.487 106 D C 1.481 177.793 176.300 0.021 0.000 0.974 106 D CA 1.819 55.868 54.000 0.081 0.000 1.412 106 D CB -0.559 40.275 40.800 0.058 0.000 1.100 106 D HN 0.093 nan 8.370 nan 0.000 0.439 107 R N -0.831 119.680 120.500 0.018 0.000 2.328 107 R HA 0.071 4.411 4.340 -0.000 0.000 0.206 107 R C 0.112 176.426 176.300 0.024 0.000 0.990 107 R CA 0.298 56.371 56.100 -0.046 0.000 1.085 107 R CB -0.423 29.876 30.300 -0.002 0.000 0.998 107 R HN 0.539 nan 8.270 nan 0.000 0.484 108 H N -0.098 118.991 119.070 0.032 0.000 2.819 108 H HA -0.134 4.422 4.556 -0.000 0.000 0.323 108 H C -0.672 174.678 175.328 0.036 0.000 1.243 108 H CA -0.409 55.657 56.048 0.029 0.000 1.163 108 H CB -1.536 28.238 29.762 0.020 0.000 1.493 108 H HN 0.206 nan 8.280 nan 0.000 0.434 109 L N 0.699 122.018 121.223 0.159 0.000 2.410 109 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 109 L C 0.752 177.688 176.870 0.110 0.000 1.144 109 L CA 0.171 55.082 54.840 0.118 0.000 0.863 109 L CB 1.281 43.408 42.059 0.115 0.000 1.140 109 L HN 0.482 nan 8.230 nan 0.000 0.463 110 C N 5.633 124.990 119.300 0.095 0.000 3.280 110 C HA 0.411 4.871 4.460 -0.000 0.000 0.334 110 C C -0.744 174.296 174.990 0.083 0.000 0.977 110 C CA -0.658 58.416 59.018 0.094 0.000 1.264 110 C CB -0.467 27.317 27.740 0.073 0.000 1.688 110 C HN 0.615 nan 8.230 nan 0.000 0.592 111 L N 4.649 125.917 121.223 0.074 0.000 2.334 111 L HA 0.775 5.115 4.340 -0.000 0.000 0.275 111 L C -0.145 176.721 176.870 -0.008 0.000 1.036 111 L CA -0.283 54.548 54.840 -0.014 0.000 0.807 111 L CB 1.016 43.007 42.059 -0.114 0.000 1.231 111 L HN 0.735 nan 8.230 nan 0.000 0.438 112 W N 3.543 124.667 121.300 -0.292 0.000 2.600 112 W HA 0.470 5.130 4.660 -0.000 0.000 0.325 112 W C -2.094 174.228 176.519 -0.328 0.000 1.034 112 W CA -0.909 56.314 57.345 -0.202 0.000 1.226 112 W CB 1.039 30.470 29.460 -0.049 0.000 1.379 112 W HN 0.409 nan 8.180 nan 0.000 0.466 113 Y N 4.881 124.830 120.300 -0.585 0.000 2.330 113 Y HA 0.264 4.814 4.550 -0.000 0.000 0.336 113 Y C 0.406 175.661 175.900 -1.075 0.000 1.036 113 Y CA -0.540 57.166 58.100 -0.657 0.000 1.125 113 Y CB 1.069 39.333 38.460 -0.327 0.000 1.194 113 Y HN 0.383 nan 8.280 nan 0.000 0.469 114 N N 3.706 122.020 118.700 -0.644 0.000 2.577 114 N HA 0.242 4.982 4.740 -0.000 0.000 0.275 114 N C -1.731 173.649 175.510 -0.217 0.000 1.091 114 N CA -0.533 52.272 53.050 -0.410 0.000 0.843 114 N CB 0.857 39.238 38.487 -0.177 0.000 1.295 114 N HN 0.786 nan 8.380 nan 0.000 0.530 115 Q N 2.055 121.737 119.800 -0.197 0.000 2.347 115 Q HA 0.581 4.921 4.340 -0.000 0.000 0.271 115 Q C -1.065 174.726 176.000 -0.349 0.000 1.064 115 Q CA -0.863 54.798 55.803 -0.237 0.000 0.800 115 Q CB 2.537 31.196 28.738 -0.132 0.000 1.304 115 Q HN 0.337 nan 8.270 nan 0.000 0.438 116 L N 0.963 121.949 121.223 -0.396 0.000 2.323 116 L HA 0.941 5.281 4.340 -0.000 0.000 0.265 116 L C -0.967 175.815 176.870 -0.146 0.000 1.012 116 L CA -0.673 53.948 54.840 -0.365 0.000 0.820 116 L CB 2.135 43.814 42.059 -0.634 0.000 1.334 116 L HN 0.761 nan 8.230 nan 0.000 0.427 117 A N 0.917 123.714 122.820 -0.039 0.000 2.429 117 A HA 0.535 4.855 4.320 -0.000 0.000 0.289 117 A C -2.003 175.605 177.584 0.040 0.000 1.043 117 A CA -0.405 51.633 52.037 0.001 0.000 0.722 117 A CB 0.588 19.585 19.000 -0.006 0.000 1.243 117 A HN 0.505 nan 8.150 nan 0.000 0.415 118 Y N 2.396 122.651 120.300 -0.075 0.000 2.425 118 Y HA 0.376 4.926 4.550 -0.000 0.000 0.347 118 Y C 0.031 175.848 175.900 -0.138 0.000 0.976 118 Y CA 0.092 58.135 58.100 -0.094 0.000 1.190 118 Y CB 0.451 38.828 38.460 -0.138 0.000 1.136 118 Y HN 0.903 nan 8.280 nan 0.000 0.517 119 D N 3.207 123.198 120.400 -0.683 0.000 2.701 119 D HA -0.258 4.382 4.640 -0.000 0.000 0.235 119 D C 0.116 176.282 176.300 -0.223 0.000 1.155 119 D CA 1.695 55.414 54.000 -0.468 0.000 0.649 119 D CB -1.432 39.033 40.800 -0.557 0.000 1.050 119 D HN 0.608 nan 8.370 nan 0.000 0.425 120 S N -0.857 114.757 115.700 -0.143 0.000 3.926 120 S HA -0.225 4.245 4.470 -0.000 0.000 0.478 120 S C -0.576 173.981 174.600 -0.072 0.000 0.830 120 S CA 1.032 59.185 58.200 -0.077 0.000 1.318 120 S CB -0.910 62.249 63.200 -0.067 0.000 0.848 120 S HN 0.432 nan 8.310 nan 0.000 0.628 121 E N 1.627 121.795 120.200 -0.054 0.000 2.499 121 E HA 0.158 4.507 4.350 -0.000 0.000 0.327 121 E C -1.271 175.315 176.600 -0.023 0.000 0.929 121 E CA -0.832 55.542 56.400 -0.043 0.000 0.788 121 E CB 0.838 30.498 29.700 -0.067 0.000 1.452 121 E HN 0.615 nan 8.360 nan 0.000 0.387 122 D N 2.476 122.860 120.400 -0.027 0.000 2.583 122 D HA -0.039 4.601 4.640 -0.000 0.000 0.232 122 D C -0.285 175.996 176.300 -0.032 0.000 1.128 122 D CA 0.811 54.788 54.000 -0.038 0.000 0.859 122 D CB 0.633 41.412 40.800 -0.035 0.000 1.169 122 D HN 0.229 nan 8.370 nan 0.000 0.481 123 L N 4.619 125.802 121.223 -0.065 0.000 2.265 123 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 123 L C -1.938 174.874 176.870 -0.096 0.000 1.033 123 L CA -2.081 52.717 54.840 -0.070 0.000 0.814 123 L CB 0.976 42.967 42.059 -0.113 0.000 1.203 123 L HN 0.176 nan 8.230 nan 0.000 0.423 124 P HA -0.085 nan 4.420 nan 0.000 0.242 124 P C 0.044 177.289 177.300 -0.093 0.000 1.116 124 P CA 0.570 63.634 63.100 -0.061 0.000 0.954 124 P CB 0.025 31.704 31.700 -0.034 0.000 0.908 125 T N 2.263 116.760 114.554 -0.096 0.000 2.909 125 T HA 0.195 4.545 4.350 -0.000 0.000 0.286 125 T C 0.919 175.584 174.700 -0.059 0.000 1.002 125 T CA -0.763 61.277 62.100 -0.100 0.000 1.074 125 T CB 0.622 69.420 68.868 -0.116 0.000 0.984 125 T HN 0.059 nan 8.240 nan 0.000 0.495 126 L N 4.097 125.293 121.223 -0.045 0.000 2.072 126 L HA 0.260 4.600 4.340 -0.000 0.000 0.205 126 L C 1.244 178.107 176.870 -0.011 0.000 1.079 126 L CA 1.279 56.104 54.840 -0.025 0.000 0.752 126 L CB -0.902 41.146 42.059 -0.019 0.000 0.906 126 L HN 0.668 nan 8.230 nan 0.000 0.436 127 N N 1.751 120.449 118.700 -0.002 0.000 2.356 127 N HA -0.114 4.625 4.740 -0.000 0.000 0.252 127 N C -0.044 175.471 175.510 0.010 0.000 1.241 127 N CA 0.316 53.376 53.050 0.016 0.000 0.861 127 N CB 0.290 38.804 38.487 0.045 0.000 1.075 127 N HN 0.457 nan 8.380 nan 0.000 0.461 128 E N 2.498 122.705 120.200 0.012 0.000 2.461 128 E HA -0.145 4.204 4.350 -0.000 0.000 0.263 128 E C 0.470 177.073 176.600 0.005 0.000 1.143 128 E CA -0.163 56.241 56.400 0.007 0.000 0.994 128 E CB 0.588 30.293 29.700 0.009 0.000 0.973 128 E HN 0.465 nan 8.360 nan 0.000 0.457 129 N N 1.450 120.150 118.700 -0.000 0.000 2.135 129 N HA 0.063 4.803 4.740 -0.000 0.000 0.237 129 N C -2.051 173.438 175.510 -0.034 0.000 1.267 129 N CA -0.225 52.822 53.050 -0.006 0.000 0.953 129 N CB -1.122 37.373 38.487 0.014 0.000 1.094 129 N HN 0.380 nan 8.380 nan 0.000 0.414 130 P HA -0.012 nan 4.420 nan 0.000 0.227 130 P C -1.044 176.176 177.300 -0.133 0.000 1.036 130 P CA 0.709 63.681 63.100 -0.213 0.000 1.080 130 P CB -0.166 31.484 31.700 -0.084 0.000 1.046 131 S N 1.520 117.166 115.700 -0.090 0.000 2.541 131 S HA 0.427 4.897 4.470 -0.000 0.000 0.283 131 S C 0.561 175.179 174.600 0.031 0.000 1.196 131 S CA -0.618 57.594 58.200 0.021 0.000 1.062 131 S CB 0.763 64.034 63.200 0.118 0.000 1.009 131 S HN 0.403 nan 8.310 nan 0.000 0.502 132 S N 0.528 116.244 115.700 0.026 0.000 2.655 132 S HA 0.656 5.126 4.470 -0.000 0.000 0.265 132 S C -0.040 174.581 174.600 0.035 0.000 1.240 132 S CA -0.722 57.496 58.200 0.031 0.000 0.986 132 S CB 0.383 63.599 63.200 0.026 0.000 0.985 132 S HN 1.241 nan 8.310 nan 0.000 0.562 133 C N -1.197 118.120 119.300 0.028 0.000 3.087 133 C HA 0.624 5.083 4.460 -0.000 0.000 0.386 133 C C -0.443 174.548 174.990 0.002 0.000 1.013 133 C CA -0.575 58.442 59.018 -0.000 0.000 1.287 133 C CB -0.645 27.074 27.740 -0.036 0.000 1.615 133 C HN 0.913 nan 8.230 nan 0.000 0.536 149 G N 0.649 109.436 108.800 -0.021 0.000 2.760 149 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 149 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 149 G C -1.112 173.768 174.900 -0.033 0.000 1.427 149 G CA -0.618 44.465 45.100 -0.028 0.000 1.109 149 G HN 0.670 nan 8.290 nan 0.000 0.553 150 N N 0.447 119.119 118.700 -0.046 0.000 2.178 150 N HA 0.023 4.762 4.740 -0.000 0.000 0.220 150 N C 1.141 176.631 175.510 -0.034 0.000 1.292 150 N CA 0.792 53.817 53.050 -0.042 0.000 0.871 150 N CB 0.559 39.012 38.487 -0.057 0.000 1.085 150 N HN 0.708 nan 8.380 nan 0.000 0.438 151 S N -0.245 115.438 115.700 -0.028 0.000 2.523 151 S HA 0.233 4.703 4.470 -0.000 0.000 0.275 151 S C -0.116 174.470 174.600 -0.023 0.000 1.281 151 S CA -0.320 57.867 58.200 -0.022 0.000 1.050 151 S CB 0.390 63.579 63.200 -0.017 0.000 0.937 151 S HN 0.570 nan 8.310 nan 0.000 0.492 152 T N 0.987 115.529 114.554 -0.020 0.000 3.782 152 T HA -0.102 4.248 4.350 -0.000 0.000 0.383 152 T C -0.404 174.282 174.700 -0.024 0.000 0.762 152 T CA 0.739 62.828 62.100 -0.018 0.000 2.005 152 T CB -1.784 67.074 68.868 -0.016 0.000 1.765 152 T HN 1.047 nan 8.240 nan 0.000 0.774 153 V N 1.692 121.590 119.914 -0.027 0.000 2.629 153 V HA 0.285 4.405 4.120 -0.000 0.000 0.263 153 V C -2.170 173.909 176.094 -0.024 0.000 0.959 153 V CA -1.437 60.840 62.300 -0.038 0.000 0.869 153 V CB 1.542 33.326 31.823 -0.065 0.000 1.060 153 V HN 0.269 nan 8.190 nan 0.000 0.474 154 P HA 0.306 nan 4.420 nan 0.000 0.276 154 P C -0.182 177.157 177.300 0.065 0.000 1.235 154 P CA 0.046 63.158 63.100 0.021 0.000 0.772 154 P CB 0.291 32.004 31.700 0.021 0.000 0.871 155 H N 2.600 121.636 119.070 -0.056 0.000 2.452 155 H HA 0.264 4.820 4.556 -0.000 0.000 0.240 155 H C 0.874 176.180 175.328 -0.037 0.000 1.498 155 H CA -0.230 55.784 56.048 -0.056 0.000 1.142 155 H CB -0.132 29.576 29.762 -0.089 0.000 1.599 155 H HN 0.362 nan 8.280 nan 0.000 0.527 156 I N 0.707 121.354 120.570 0.127 0.000 3.164 156 I HA -0.145 4.025 4.170 -0.000 0.000 0.278 156 I C 1.149 177.343 176.117 0.128 0.000 1.320 156 I CA 0.190 61.561 61.300 0.119 0.000 1.422 156 I CB -0.366 37.689 38.000 0.092 0.000 1.066 156 I HN 0.373 nan 8.210 nan 0.000 0.503 157 S N 0.612 116.377 115.700 0.108 0.000 2.562 157 S HA 0.056 4.525 4.470 -0.000 0.000 0.281 157 S C 1.064 175.654 174.600 -0.017 0.000 1.333 157 S CA -0.621 57.614 58.200 0.058 0.000 1.052 157 S CB 1.130 64.410 63.200 0.133 0.000 0.884 157 S HN 0.366 nan 8.310 nan 0.000 0.506 158 Q N 0.819 120.602 119.800 -0.029 0.000 2.342 158 Q HA -0.265 4.074 4.340 -0.000 0.000 0.219 158 Q C 0.013 175.941 176.000 -0.119 0.000 1.030 158 Q CA 2.090 57.847 55.803 -0.076 0.000 0.982 158 Q CB -0.873 27.836 28.738 -0.049 0.000 1.014 158 Q HN 0.767 nan 8.270 nan 0.000 0.420 159 D N 0.163 120.489 120.400 -0.123 0.000 2.449 159 D HA -0.016 4.624 4.640 -0.000 0.000 0.236 159 D C 0.887 177.102 176.300 -0.142 0.000 1.149 159 D CA 0.061 53.968 54.000 -0.155 0.000 0.878 159 D CB 0.933 41.601 40.800 -0.221 0.000 1.198 159 D HN 0.024 nan 8.370 nan 0.000 0.446 160 L N 2.311 123.413 121.223 -0.202 0.000 2.463 160 L HA 0.038 4.378 4.340 -0.000 0.000 0.219 160 L C 1.881 178.532 176.870 -0.364 0.000 1.088 160 L CA 1.106 55.834 54.840 -0.187 0.000 0.849 160 L CB -0.404 41.572 42.059 -0.138 0.000 1.012 160 L HN 0.337 nan 8.230 nan 0.000 0.468 161 K N -0.343 119.547 120.400 -0.850 0.000 2.281 161 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 161 K C 1.586 177.824 176.600 -0.603 0.000 1.046 161 K CA 1.498 56.967 56.287 -1.362 0.000 0.938 161 K CB 0.009 31.571 32.500 -1.564 0.000 0.737 161 K HN 0.586 nan 8.250 nan 0.000 0.458 162 S N -1.705 113.775 115.700 -0.367 0.000 2.524 162 S HA 0.037 4.507 4.470 -0.000 0.000 0.215 162 S C 0.689 175.112 174.600 -0.296 0.000 0.986 162 S CA -0.250 57.771 58.200 -0.298 0.000 0.911 162 S CB -0.041 62.922 63.200 -0.394 0.000 0.805 162 S HN 0.386 nan 8.310 nan 0.000 0.501 163 H N -0.323 118.638 119.070 -0.181 0.000 2.542 163 H HA 0.427 4.983 4.556 -0.000 0.000 0.283 163 H C 1.648 176.950 175.328 -0.042 0.000 1.059 163 H CA -0.152 55.835 56.048 -0.103 0.000 1.162 163 H CB -0.073 29.638 29.762 -0.085 0.000 1.539 163 H HN 0.482 nan 8.280 nan 0.000 0.543 164 c N -0.304 118.337 118.600 0.068 0.000 2.610 164 c HA -0.115 4.455 4.570 -0.000 0.000 0.285 164 c C 2.685 176.825 174.090 0.084 0.000 1.267 164 c CA 1.382 57.799 56.329 0.147 0.000 1.716 164 c CB -0.720 41.917 42.510 0.211 0.000 2.117 164 c HN 0.549 nan 8.230 nan 0.000 0.481 165 S N 1.015 116.737 115.700 0.038 0.000 2.428 165 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 165 S C 1.287 175.864 174.600 -0.038 0.000 1.036 165 S CA 2.012 60.216 58.200 0.006 0.000 1.009 165 S CB -0.479 62.708 63.200 -0.022 0.000 0.803 165 S HN 0.690 nan 8.310 nan 0.000 0.486 166 D N 0.663 121.023 120.400 -0.067 0.000 2.214 166 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 166 D C 1.917 178.103 176.300 -0.190 0.000 0.973 166 D CA 0.497 54.411 54.000 -0.143 0.000 0.880 166 D CB -0.434 40.266 40.800 -0.167 0.000 1.031 166 D HN 0.273 nan 8.370 nan 0.000 0.468 167 L N 1.101 122.260 121.223 -0.108 0.000 2.275 167 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 167 L C 2.104 178.952 176.870 -0.037 0.000 1.119 167 L CA 0.444 55.198 54.840 -0.143 0.000 0.790 167 L CB 0.065 42.129 42.059 0.009 0.000 0.919 167 L HN -0.027 nan 8.230 nan 0.000 0.443 168 L N -0.269 120.994 121.223 0.067 0.000 2.007 168 L HA -0.197 4.143 4.340 -0.000 0.000 0.205 168 L C 2.417 179.327 176.870 0.068 0.000 1.073 168 L CA 1.903 56.831 54.840 0.146 0.000 0.744 168 L CB -0.960 41.191 42.059 0.154 0.000 0.898 168 L HN 0.276 nan 8.230 nan 0.000 0.435 169 Q N -0.317 119.477 119.800 -0.009 0.000 2.308 169 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 169 Q C 1.966 177.903 176.000 -0.105 0.000 0.985 169 Q CA 1.548 57.321 55.803 -0.049 0.000 0.881 169 Q CB -0.107 28.585 28.738 -0.076 0.000 0.917 169 Q HN 0.405 nan 8.270 nan 0.000 0.443 170 K N -1.120 119.159 120.400 -0.203 0.000 2.044 170 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 170 K C 1.853 178.326 176.600 -0.213 0.000 1.049 170 K CA 1.036 57.116 56.287 -0.344 0.000 0.945 170 K CB -0.349 31.746 32.500 -0.676 0.000 0.724 170 K HN 0.291 nan 8.250 nan 0.000 0.440 171 Y N 1.282 121.520 120.300 -0.104 0.000 2.352 171 Y HA -0.033 4.517 4.550 -0.000 0.000 0.292 171 Y C 1.897 177.779 175.900 -0.029 0.000 1.136 171 Y CA 0.736 58.792 58.100 -0.073 0.000 1.227 171 Y CB -0.287 38.151 38.460 -0.038 0.000 0.991 171 Y HN -0.060 nan 8.280 nan 0.000 0.545 172 L N -0.344 120.968 121.223 0.148 0.000 2.627 172 L HA 0.037 4.377 4.340 -0.000 0.000 0.232 172 L C 0.970 177.883 176.870 0.071 0.000 1.150 172 L CA 0.665 55.578 54.840 0.122 0.000 0.917 172 L CB -0.103 42.015 42.059 0.099 0.000 1.104 172 L HN 0.221 nan 8.230 nan 0.000 0.445 173 E N -0.610 119.615 120.200 0.042 0.000 2.606 173 E HA 0.075 4.425 4.350 -0.000 0.000 0.224 173 E C 0.748 177.365 176.600 0.029 0.000 0.930 173 E CA -0.081 56.334 56.400 0.025 0.000 1.125 173 E CB 0.706 30.403 29.700 -0.005 0.000 1.123 173 E HN 0.201 nan 8.360 nan 0.000 0.522 174 K N 0.284 120.702 120.400 0.030 0.000 2.399 174 K HA 0.229 4.549 4.320 -0.000 0.000 0.204 174 K C 0.736 177.353 176.600 0.029 0.000 1.023 174 K CA 0.152 56.452 56.287 0.021 0.000 1.127 174 K CB 1.624 34.124 32.500 -0.001 0.000 0.856 174 K HN 0.089 nan 8.250 nan 0.000 0.514 175 G N 1.180 110.029 108.800 0.082 0.000 5.540 175 G HA2 0.016 3.976 3.960 -0.000 0.000 0.197 175 G HA3 0.016 3.976 3.960 -0.000 0.000 0.197 175 G C 0.605 175.651 174.900 0.244 0.000 0.747 175 G CA -0.436 44.772 45.100 0.179 0.000 0.706 175 G HN -0.037 nan 8.290 nan 0.000 0.292 176 K N 0.374 120.861 120.400 0.146 0.000 2.127 176 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 176 K C 2.079 178.736 176.600 0.096 0.000 1.050 176 K CA 2.026 58.383 56.287 0.116 0.000 0.929 176 K CB 0.063 32.608 32.500 0.074 0.000 0.715 176 K HN 0.357 nan 8.250 nan 0.000 0.457 177 E N 0.431 120.681 120.200 0.083 0.000 2.055 177 E HA -0.209 4.141 4.350 -0.000 0.000 0.209 177 E C 1.709 178.289 176.600 -0.034 0.000 1.036 177 E CA 1.650 58.068 56.400 0.030 0.000 0.849 177 E CB -0.141 29.580 29.700 0.034 0.000 0.767 177 E HN 0.249 nan 8.360 nan 0.000 0.461 178 R N -0.127 120.353 120.500 -0.034 0.000 2.319 178 R HA 0.138 4.478 4.340 -0.000 0.000 0.204 178 R C 0.968 177.092 176.300 -0.293 0.000 0.954 178 R CA 0.312 56.233 56.100 -0.298 0.000 1.066 178 R CB 0.170 30.091 30.300 -0.632 0.000 0.991 178 R HN 0.211 nan 8.270 nan 0.000 0.486 179 L N -0.739 120.464 121.223 -0.034 0.000 3.217 179 L HA 0.197 4.537 4.340 -0.000 0.000 0.288 179 L C 1.005 177.930 176.870 0.092 0.000 1.202 179 L CA 0.139 55.011 54.840 0.053 0.000 1.027 179 L CB 0.566 42.769 42.059 0.239 0.000 1.427 179 L HN 0.126 nan 8.230 nan 0.000 0.600 180 L N -0.535 120.718 121.223 0.051 0.000 2.766 180 L HA 0.248 4.588 4.340 -0.000 0.000 0.242 180 L C 1.176 178.082 176.870 0.061 0.000 1.136 180 L CA -0.002 54.890 54.840 0.087 0.000 0.933 180 L CB 0.495 42.599 42.059 0.074 0.000 1.241 180 L HN 0.153 nan 8.230 nan 0.000 0.522 181 R N 0.069 120.562 120.500 -0.012 0.000 2.652 181 R HA 0.255 4.594 4.340 -0.000 0.000 0.272 181 R C 0.118 176.462 176.300 0.074 0.000 1.162 181 R CA 0.240 56.328 56.100 -0.020 0.000 1.199 181 R CB 0.881 31.099 30.300 -0.137 0.000 1.166 181 R HN -0.047 nan 8.270 nan 0.000 0.597 182 S N 0.977 116.732 115.700 0.092 0.000 2.689 182 S HA 0.094 4.564 4.470 -0.000 0.000 0.151 182 S C -1.804 172.866 174.600 0.115 0.000 1.155 182 S CA -0.770 57.533 58.200 0.171 0.000 1.144 182 S CB 0.207 63.502 63.200 0.158 0.000 1.526 182 S HN 0.581 nan 8.310 nan 0.000 0.419 183 D N 4.594 125.080 120.400 0.143 0.000 2.348 183 D HA 0.245 4.884 4.640 -0.000 0.000 0.259 183 D C -2.194 174.146 176.300 0.066 0.000 1.296 183 D CA -0.801 53.254 54.000 0.093 0.000 0.931 183 D CB 1.181 42.041 40.800 0.100 0.000 1.067 183 D HN 0.353 nan 8.370 nan 0.000 0.503 184 P HA 0.141 nan 4.420 nan 0.000 0.273 184 P C -2.609 174.675 177.300 -0.026 0.000 1.250 184 P CA -1.128 61.874 63.100 -0.163 0.000 0.793 184 P CB 0.104 31.733 31.700 -0.119 0.000 1.011 185 P HA 0.140 nan 4.420 nan 0.000 0.281 185 P C -0.602 176.752 177.300 0.090 0.000 1.252 185 P CA 0.055 63.206 63.100 0.084 0.000 0.778 185 P CB 0.244 31.939 31.700 -0.009 0.000 0.895 186 K N 3.456 123.951 120.400 0.159 0.000 2.299 186 K HA 0.601 4.921 4.320 -0.000 0.000 0.268 186 K C -1.090 175.638 176.600 0.214 0.000 1.075 186 K CA -0.381 55.988 56.287 0.137 0.000 0.936 186 K CB 0.422 32.988 32.500 0.110 0.000 1.228 186 K HN 0.470 nan 8.250 nan 0.000 0.454 187 A N 4.382 127.311 122.820 0.181 0.000 2.356 187 A HA 0.727 5.047 4.320 -0.000 0.000 0.323 187 A C -1.104 176.625 177.584 0.241 0.000 1.119 187 A CA -0.609 51.552 52.037 0.207 0.000 0.790 187 A CB 0.841 19.888 19.000 0.078 0.000 1.273 187 A HN 0.968 nan 8.150 nan 0.000 0.452 188 H N -0.752 118.372 119.070 0.090 0.000 3.094 188 H HA 0.551 5.106 4.556 -0.000 0.000 0.346 188 H C -1.912 173.428 175.328 0.021 0.000 1.238 188 H CA -0.629 55.431 56.048 0.019 0.000 1.209 188 H CB 0.026 29.755 29.762 -0.055 0.000 1.911 188 H HN 0.450 nan 8.280 nan 0.000 0.540 189 V N 1.836 121.650 119.914 -0.166 0.000 3.262 189 V HA 0.594 4.714 4.120 -0.000 0.000 0.313 189 V C 0.493 176.215 176.094 -0.620 0.000 1.070 189 V CA 0.177 62.410 62.300 -0.112 0.000 1.049 189 V CB 1.588 33.626 31.823 0.358 0.000 1.157 189 V HN 1.094 nan 8.190 nan 0.000 0.454 190 T N -0.050 114.321 114.554 -0.305 0.000 3.041 190 T HA 0.497 4.847 4.350 -0.000 0.000 0.321 190 T C -0.871 173.919 174.700 0.150 0.000 1.184 190 T CA -0.834 60.956 62.100 -0.517 0.000 1.050 190 T CB 1.514 70.362 68.868 -0.033 0.000 1.159 190 T HN 0.760 nan 8.240 nan 0.000 0.469 191 R N 1.531 122.267 120.500 0.394 0.000 2.368 191 R HA 0.579 4.919 4.340 -0.000 0.000 0.302 191 R C -1.391 174.856 176.300 -0.089 0.000 1.002 191 R CA -0.491 55.829 56.100 0.365 0.000 0.929 191 R CB 0.548 31.117 30.300 0.449 0.000 1.073 191 R HN 0.893 nan 8.270 nan 0.000 0.464 192 H N 3.767 122.890 119.070 0.088 0.000 3.240 192 H HA 0.289 4.845 4.556 -0.000 0.000 0.326 192 H C -2.485 172.851 175.328 0.014 0.000 1.015 192 H CA -1.539 54.534 56.048 0.042 0.000 1.504 192 H CB 1.774 31.542 29.762 0.009 0.000 1.754 192 H HN 0.581 nan 8.280 nan 0.000 0.505 193 P HA 0.059 nan 4.420 nan 0.000 0.266 193 P C -0.218 177.101 177.300 0.033 0.000 1.195 193 P CA -0.037 63.080 63.100 0.028 0.000 0.768 193 P CB 0.776 32.482 31.700 0.009 0.000 0.838 194 R N 4.829 125.335 120.500 0.011 0.000 2.265 194 R HA 0.242 4.582 4.340 -0.000 0.000 0.328 194 R C -1.739 174.562 176.300 0.002 0.000 0.969 194 R CA -1.998 54.106 56.100 0.007 0.000 0.832 194 R CB 0.812 31.108 30.300 -0.007 0.000 1.139 194 R HN 0.346 nan 8.270 nan 0.000 0.457 195 P HA -0.151 nan 4.420 nan 0.000 0.220 195 P C -0.033 177.266 177.300 -0.001 0.000 1.144 195 P CA 1.141 64.243 63.100 0.003 0.000 0.800 195 P CB 0.384 32.088 31.700 0.006 0.000 0.772 196 E N -1.875 118.324 120.200 -0.002 0.000 2.482 196 E HA 0.153 4.503 4.350 -0.000 0.000 0.196 196 E C 1.617 178.212 176.600 -0.009 0.000 1.047 196 E CA 0.876 57.273 56.400 -0.005 0.000 0.869 196 E CB -0.658 29.039 29.700 -0.005 0.000 0.836 196 E HN 0.219 nan 8.360 nan 0.000 0.520 197 G N -0.069 108.725 108.800 -0.011 0.000 2.238 197 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 197 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 197 G C -0.002 174.882 174.900 -0.026 0.000 0.996 197 G CA -0.004 45.086 45.100 -0.016 0.000 0.632 197 G HN 0.239 nan 8.290 nan 0.000 0.503 198 D N -0.107 120.275 120.400 -0.030 0.000 2.388 198 D HA 0.609 5.249 4.640 -0.000 0.000 0.254 198 D C 0.004 176.274 176.300 -0.049 0.000 1.111 198 D CA 0.002 53.973 54.000 -0.049 0.000 0.993 198 D CB 2.181 42.950 40.800 -0.051 0.000 1.118 198 D HN 0.201 nan 8.370 nan 0.000 0.502 199 V N 0.553 120.419 119.914 -0.081 0.000 2.577 199 V HA 0.256 4.376 4.120 -0.000 0.000 0.303 199 V C 0.183 176.218 176.094 -0.098 0.000 1.042 199 V CA -0.930 61.331 62.300 -0.066 0.000 0.872 199 V CB 1.684 33.464 31.823 -0.072 0.000 0.998 199 V HN 0.677 nan 8.190 nan 0.000 0.423 200 T N 3.381 117.911 114.554 -0.040 0.000 2.780 200 T HA 0.648 4.998 4.350 -0.000 0.000 0.294 200 T C -0.457 174.216 174.700 -0.045 0.000 0.949 200 T CA -0.403 61.657 62.100 -0.066 0.000 1.074 200 T CB 0.585 69.433 68.868 -0.033 0.000 0.910 200 T HN 0.426 nan 8.240 nan 0.000 0.501 201 L N 3.965 125.077 121.223 -0.185 0.000 2.283 201 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 201 L C 0.696 177.578 176.870 0.020 0.000 1.033 201 L CA -0.686 54.063 54.840 -0.151 0.000 0.848 201 L CB 1.051 42.783 42.059 -0.545 0.000 1.226 201 L HN 0.667 nan 8.230 nan 0.000 0.429 202 R N 2.826 123.428 120.500 0.169 0.000 2.230 202 R HA 0.217 4.557 4.340 -0.000 0.000 0.337 202 R C -0.576 175.850 176.300 0.210 0.000 1.063 202 R CA -0.347 55.833 56.100 0.134 0.000 0.935 202 R CB 0.778 30.952 30.300 -0.210 0.000 1.121 202 R HN 0.589 nan 8.270 nan 0.000 0.486 203 c N 7.466 126.304 118.600 0.397 0.000 2.345 203 c HA 0.310 4.880 4.570 -0.000 0.000 0.349 203 c C -0.312 173.739 174.090 -0.066 0.000 1.130 203 c CA -0.883 55.491 56.329 0.075 0.000 1.574 203 c CB -1.232 41.084 42.510 -0.324 0.000 2.108 203 c HN 0.803 nan 8.230 nan 0.000 0.516 204 W N 3.781 124.978 121.300 -0.173 0.000 2.215 204 W HA 0.537 5.197 4.660 -0.000 0.000 0.342 204 W C 0.225 176.749 176.519 0.009 0.000 1.237 204 W CA -0.275 57.032 57.345 -0.064 0.000 1.283 204 W CB 0.726 30.037 29.460 -0.248 0.000 1.131 204 W HN 0.770 nan 8.180 nan 0.000 0.606 205 A N 3.032 126.104 122.820 0.419 0.000 2.476 205 A HA 0.740 5.060 4.320 -0.000 0.000 0.280 205 A C -1.435 176.507 177.584 0.597 0.000 1.081 205 A CA -0.642 51.625 52.037 0.383 0.000 0.753 205 A CB 0.290 19.402 19.000 0.186 0.000 1.248 205 A HN 0.602 nan 8.150 nan 0.000 0.424 206 L N 1.131 122.650 121.223 0.494 0.000 2.301 206 L HA 0.863 5.203 4.340 -0.000 0.000 0.264 206 L C 0.972 178.001 176.870 0.266 0.000 1.016 206 L CA -0.769 54.289 54.840 0.363 0.000 0.821 206 L CB 1.664 43.870 42.059 0.246 0.000 1.346 206 L HN 1.269 nan 8.230 nan 0.000 0.429 207 G N 2.059 110.873 108.800 0.023 0.000 2.274 207 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 207 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 207 G C -0.833 174.133 174.900 0.110 0.000 0.836 207 G CA 0.347 45.429 45.100 -0.030 0.000 1.246 207 G HN 0.715 nan 8.290 nan 0.000 0.355 208 F N 0.118 120.133 119.950 0.108 0.000 2.615 208 F HA 0.653 5.180 4.527 -0.000 0.000 0.312 208 F C 0.186 176.134 175.800 0.246 0.000 1.119 208 F CA -2.101 55.998 58.000 0.164 0.000 0.979 208 F CB 0.606 39.727 39.000 0.202 0.000 1.266 208 F HN 0.103 nan 8.300 nan 0.000 0.444 209 Y N 2.783 123.280 120.300 0.328 0.000 2.222 209 Y HA 0.448 4.998 4.550 -0.000 0.000 0.290 209 Y C -1.785 174.398 175.900 0.473 0.000 1.123 209 Y CA 0.067 58.313 58.100 0.243 0.000 1.120 209 Y CB -0.647 37.871 38.460 0.098 0.000 1.060 209 Y HN 0.356 nan 8.280 nan 0.000 0.508 210 P HA 0.002 nan 4.420 nan 0.000 0.248 210 P C 0.243 177.600 177.300 0.095 0.000 1.254 210 P CA 0.906 64.050 63.100 0.073 0.000 1.252 210 P CB 0.085 31.888 31.700 0.172 0.000 1.465 211 A N 3.686 126.533 122.820 0.046 0.000 1.923 211 A HA -0.289 4.031 4.320 -0.000 0.000 0.222 211 A C 1.265 178.788 177.584 -0.103 0.000 1.258 211 A CA 1.880 53.895 52.037 -0.036 0.000 0.670 211 A CB -1.646 16.885 19.000 -0.782 0.000 0.834 211 A HN 0.480 nan 8.150 nan 0.000 0.470 212 D N -0.489 119.784 120.400 -0.211 0.000 2.419 212 D HA 0.247 4.887 4.640 -0.000 0.000 0.281 212 D C -0.208 175.891 176.300 -0.335 0.000 1.398 212 D CA 0.292 54.145 54.000 -0.245 0.000 1.047 212 D CB -0.232 40.436 40.800 -0.219 0.000 1.115 212 D HN 0.369 nan 8.370 nan 0.000 0.540 213 I N 2.578 122.966 120.570 -0.303 0.000 2.828 213 I HA 0.518 4.688 4.170 -0.000 0.000 0.302 213 I C -1.142 174.840 176.117 -0.224 0.000 1.101 213 I CA -0.646 60.456 61.300 -0.330 0.000 1.031 213 I CB 2.226 39.902 38.000 -0.539 0.000 1.231 213 I HN 0.392 nan 8.210 nan 0.000 0.427 214 T N 6.072 120.540 114.554 -0.143 0.000 3.011 214 T HA 0.568 4.918 4.350 -0.000 0.000 0.303 214 T C -0.983 173.700 174.700 -0.027 0.000 0.997 214 T CA -0.670 61.366 62.100 -0.107 0.000 1.007 214 T CB 0.842 69.631 68.868 -0.130 0.000 1.017 214 T HN 0.450 nan 8.240 nan 0.000 0.443 215 L N 2.380 123.562 121.223 -0.068 0.000 2.352 215 L HA 0.958 5.298 4.340 -0.000 0.000 0.269 215 L C 0.407 177.239 176.870 -0.063 0.000 1.034 215 L CA -0.934 53.866 54.840 -0.066 0.000 0.806 215 L CB 1.780 43.762 42.059 -0.128 0.000 1.244 215 L HN 0.780 nan 8.230 nan 0.000 0.447 216 T N -0.084 114.411 114.554 -0.099 0.000 3.225 216 T HA 0.366 4.716 4.350 -0.000 0.000 0.356 216 T C -2.103 172.544 174.700 -0.089 0.000 1.460 216 T CA -0.459 61.610 62.100 -0.053 0.000 1.126 216 T CB 0.568 69.444 68.868 0.013 0.000 1.321 216 T HN 0.485 nan 8.240 nan 0.000 0.478 217 W N 3.342 124.688 121.300 0.078 0.000 2.390 217 W HA 0.630 5.290 4.660 -0.000 0.000 0.312 217 W C 0.578 177.105 176.519 0.014 0.000 1.123 217 W CA -0.567 56.836 57.345 0.096 0.000 1.202 217 W CB 1.086 30.623 29.460 0.128 0.000 1.251 217 W HN 0.459 nan 8.180 nan 0.000 0.511 218 Q N 2.392 122.345 119.800 0.256 0.000 2.348 218 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 218 Q C -1.431 174.561 176.000 -0.013 0.000 1.067 218 Q CA -1.426 54.410 55.803 0.055 0.000 0.839 218 Q CB 2.711 31.405 28.738 -0.073 0.000 1.354 218 Q HN 0.337 nan 8.270 nan 0.000 0.447 219 L N 2.757 123.907 121.223 -0.122 0.000 2.490 219 L HA 0.302 4.642 4.340 -0.000 0.000 0.256 219 L C -0.514 176.264 176.870 -0.153 0.000 1.089 219 L CA 0.432 55.101 54.840 -0.284 0.000 0.916 219 L CB 0.167 41.975 42.059 -0.418 0.000 1.188 219 L HN 0.922 nan 8.230 nan 0.000 0.476 220 N N 3.507 122.152 118.700 -0.092 0.000 2.861 220 N HA -0.167 4.573 4.740 -0.000 0.000 0.247 220 N C 0.906 176.402 175.510 -0.024 0.000 1.117 220 N CA 0.687 53.712 53.050 -0.041 0.000 0.703 220 N CB -0.749 37.710 38.487 -0.047 0.000 1.052 220 N HN 1.268 nan 8.380 nan 0.000 0.555 221 G N 0.178 108.969 108.800 -0.015 0.000 2.176 221 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 221 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 221 G C -0.300 174.578 174.900 -0.037 0.000 0.979 221 G CA 0.696 45.788 45.100 -0.013 0.000 0.641 221 G HN 0.730 nan 8.290 nan 0.000 0.530 222 E N 1.226 121.397 120.200 -0.048 0.000 2.114 222 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 222 E C 0.289 176.856 176.600 -0.054 0.000 0.896 222 E CA -0.709 55.662 56.400 -0.049 0.000 0.750 222 E CB 0.495 30.170 29.700 -0.041 0.000 1.121 222 E HN 0.449 nan 8.360 nan 0.000 0.413 223 E N 3.857 124.019 120.200 -0.062 0.000 2.442 223 E HA -0.023 4.327 4.350 -0.000 0.000 0.262 223 E C 0.290 176.883 176.600 -0.012 0.000 1.004 223 E CA 0.261 56.630 56.400 -0.051 0.000 0.928 223 E CB 0.898 30.555 29.700 -0.072 0.000 0.937 223 E HN 0.634 nan 8.360 nan 0.000 0.446 224 L N 2.607 123.851 121.223 0.036 0.000 2.741 224 L HA 0.026 4.366 4.340 -0.000 0.000 0.237 224 L C 1.632 178.535 176.870 0.055 0.000 1.178 224 L CA -0.069 54.802 54.840 0.051 0.000 0.973 224 L CB -0.286 41.830 42.059 0.095 0.000 1.255 224 L HN 0.588 nan 8.230 nan 0.000 0.498 225 T N 0.597 115.167 114.554 0.028 0.000 2.572 225 T HA -0.389 3.961 4.350 -0.000 0.000 0.258 225 T C 1.644 176.347 174.700 0.006 0.000 1.154 225 T CA 2.548 64.653 62.100 0.009 0.000 1.157 225 T CB -0.422 68.426 68.868 -0.034 0.000 0.856 225 T HN 0.650 nan 8.240 nan 0.000 0.443 226 Q N 0.929 120.726 119.800 -0.005 0.000 2.472 226 Q HA 0.035 4.374 4.340 -0.000 0.000 0.208 226 Q C 0.138 176.139 176.000 0.002 0.000 0.958 226 Q CA 0.843 56.641 55.803 -0.009 0.000 0.932 226 Q CB 0.166 28.893 28.738 -0.018 0.000 1.007 226 Q HN 0.423 nan 8.270 nan 0.000 0.508 227 D N 1.524 121.934 120.400 0.017 0.000 2.891 227 D HA 0.242 4.882 4.640 -0.000 0.000 0.312 227 D C -0.087 176.236 176.300 0.038 0.000 1.354 227 D CA 0.002 54.014 54.000 0.021 0.000 0.838 227 D CB 0.382 41.194 40.800 0.019 0.000 1.117 227 D HN 0.444 nan 8.370 nan 0.000 0.473 228 M N -1.900 117.729 119.600 0.050 0.000 2.719 228 M HA 0.588 5.068 4.480 -0.000 0.000 0.291 228 M C -1.042 175.293 176.300 0.058 0.000 1.264 228 M CA -0.827 54.520 55.300 0.078 0.000 0.811 228 M CB 2.469 35.172 32.600 0.172 0.000 1.756 228 M HN -0.417 nan 8.290 nan 0.000 0.464 229 E N 1.763 122.012 120.200 0.081 0.000 2.249 229 E HA 0.663 5.013 4.350 -0.000 0.000 0.280 229 E C -1.300 175.291 176.600 -0.016 0.000 1.016 229 E CA -0.379 56.052 56.400 0.051 0.000 0.830 229 E CB 2.086 31.864 29.700 0.130 0.000 1.081 229 E HN 0.649 nan 8.360 nan 0.000 0.395 230 L N 1.651 122.783 121.223 -0.153 0.000 2.455 230 L HA 0.380 4.720 4.340 -0.000 0.000 0.264 230 L C -0.640 175.960 176.870 -0.450 0.000 0.968 230 L CA -1.214 53.445 54.840 -0.302 0.000 0.827 230 L CB 2.272 44.221 42.059 -0.184 0.000 1.317 230 L HN 0.320 nan 8.230 nan 0.000 0.407 231 V N -0.274 119.215 119.914 -0.709 0.000 2.547 231 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 231 V C 0.009 175.870 176.094 -0.388 0.000 1.040 231 V CA -0.820 61.101 62.300 -0.631 0.000 0.913 231 V CB 1.627 32.864 31.823 -0.976 0.000 0.992 231 V HN 0.860 nan 8.190 nan 0.000 0.449 232 E N 2.553 122.600 120.200 -0.254 0.000 2.585 232 E HA -0.036 4.314 4.350 -0.000 0.000 0.252 232 E C 0.557 177.061 176.600 -0.160 0.000 0.981 232 E CA 0.291 56.586 56.400 -0.176 0.000 0.943 232 E CB 0.558 30.183 29.700 -0.125 0.000 0.923 232 E HN 1.046 nan 8.360 nan 0.000 0.486 233 T N 5.547 120.018 114.554 -0.137 0.000 3.213 233 T HA 0.004 4.354 4.350 -0.000 0.000 0.235 233 T C -0.196 174.498 174.700 -0.011 0.000 0.979 233 T CA -0.540 61.526 62.100 -0.057 0.000 1.308 233 T CB -0.434 68.398 68.868 -0.061 0.000 1.040 233 T HN 0.388 nan 8.240 nan 0.000 0.664 234 R N 4.049 124.572 120.500 0.038 0.000 2.582 234 R HA 0.493 4.833 4.340 -0.000 0.000 0.271 234 R C -2.856 173.569 176.300 0.209 0.000 1.078 234 R CA -2.104 54.051 56.100 0.093 0.000 1.127 234 R CB -0.873 29.475 30.300 0.080 0.000 1.038 234 R HN 0.260 nan 8.270 nan 0.000 0.500 235 P HA 0.084 nan 4.420 nan 0.000 0.276 235 P C -0.098 177.225 177.300 0.039 0.000 1.253 235 P CA -0.040 63.221 63.100 0.269 0.000 0.766 235 P CB 1.346 33.188 31.700 0.237 0.000 0.845 236 A N 4.413 127.167 122.820 -0.110 0.000 1.869 236 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 236 A C 1.807 179.343 177.584 -0.079 0.000 1.203 236 A CA 2.362 54.333 52.037 -0.110 0.000 0.638 236 A CB -1.582 17.295 19.000 -0.204 0.000 0.831 236 A HN 0.679 nan 8.150 nan 0.000 0.450 237 G N -1.543 107.184 108.800 -0.121 0.000 2.205 237 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.180 237 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.180 237 G C 0.326 175.166 174.900 -0.100 0.000 1.004 237 G CA 1.124 46.177 45.100 -0.078 0.000 0.670 237 G HN 0.900 nan 8.290 nan 0.000 0.496 238 D N -1.381 118.935 120.400 -0.140 0.000 2.454 238 D HA 0.468 5.108 4.640 -0.000 0.000 0.214 238 D C 1.677 177.863 176.300 -0.189 0.000 1.088 238 D CA 1.081 54.998 54.000 -0.139 0.000 0.855 238 D CB 0.190 40.919 40.800 -0.118 0.000 1.025 238 D HN 1.336 nan 8.370 nan 0.000 0.502 239 G N -0.721 107.929 108.800 -0.250 0.000 3.987 239 G HA2 0.070 4.030 3.960 -0.000 0.000 0.220 239 G HA3 0.070 4.030 3.960 -0.000 0.000 0.220 239 G C 0.266 174.962 174.900 -0.341 0.000 0.871 239 G CA 0.163 45.096 45.100 -0.279 0.000 0.881 239 G HN 0.687 nan 8.290 nan 0.000 0.674 240 T N -1.265 112.995 114.554 -0.489 0.000 2.804 240 T HA 0.819 5.169 4.350 -0.000 0.000 0.290 240 T C -0.876 173.217 174.700 -1.011 0.000 1.099 240 T CA -0.960 60.724 62.100 -0.694 0.000 1.011 240 T CB 2.248 70.896 68.868 -0.367 0.000 1.291 240 T HN 0.319 nan 8.240 nan 0.000 0.523 241 F N 0.176 119.742 119.950 -0.640 0.000 2.556 241 F HA 0.704 5.231 4.527 -0.000 0.000 0.327 241 F C 0.245 175.283 175.800 -1.270 0.000 1.059 241 F CA -1.104 56.478 58.000 -0.697 0.000 0.953 241 F CB 1.979 40.792 39.000 -0.311 0.000 1.227 241 F HN 0.559 nan 8.300 nan 0.000 0.478 242 Q N 0.948 120.676 119.800 -0.120 0.000 2.387 242 Q HA 0.720 5.060 4.340 -0.000 0.000 0.273 242 Q C -1.298 174.967 176.000 0.441 0.000 1.089 242 Q CA -1.303 54.648 55.803 0.247 0.000 0.824 242 Q CB 3.363 32.277 28.738 0.294 0.000 1.367 242 Q HN 0.544 nan 8.270 nan 0.000 0.443 243 K N 1.650 122.335 120.400 0.475 0.000 2.583 243 K HA 0.345 4.664 4.320 -0.000 0.000 0.260 243 K C -2.155 174.491 176.600 0.077 0.000 0.931 243 K CA -0.586 55.791 56.287 0.150 0.000 0.849 243 K CB 1.599 34.172 32.500 0.123 0.000 1.347 243 K HN 0.827 nan 8.250 nan 0.000 0.425 244 W N 2.037 123.182 121.300 -0.258 0.000 2.998 244 W HA 0.793 5.453 4.660 -0.000 0.000 0.335 244 W C -1.761 174.584 176.519 -0.290 0.000 1.110 244 W CA -0.960 56.104 57.345 -0.467 0.000 1.230 244 W CB 1.263 29.969 29.460 -1.257 0.000 1.405 244 W HN 0.645 nan 8.180 nan 0.000 0.493 245 A N 2.366 125.266 122.820 0.133 0.000 2.342 245 A HA 0.944 5.264 4.320 -0.000 0.000 0.323 245 A C -0.979 176.967 177.584 0.603 0.000 1.125 245 A CA -0.384 51.774 52.037 0.202 0.000 0.785 245 A CB 1.404 20.458 19.000 0.090 0.000 1.221 245 A HN 1.241 nan 8.150 nan 0.000 0.463 246 A N 0.834 123.978 122.820 0.540 0.000 2.524 246 A HA 0.952 5.272 4.320 -0.000 0.000 0.286 246 A C -0.376 177.225 177.584 0.028 0.000 1.203 246 A CA -0.028 52.259 52.037 0.417 0.000 0.736 246 A CB 1.101 20.266 19.000 0.276 0.000 1.322 246 A HN 2.342 nan 8.150 nan 0.000 0.424 247 V N -2.782 116.964 119.914 -0.279 0.000 3.232 247 V HA 0.872 4.992 4.120 -0.000 0.000 0.303 247 V C -0.593 175.358 176.094 -0.240 0.000 1.311 247 V CA -0.355 61.773 62.300 -0.287 0.000 1.061 247 V CB 1.041 32.586 31.823 -0.463 0.000 1.085 247 V HN 1.899 nan 8.190 nan 0.000 0.447 248 V N -0.460 119.355 119.914 -0.166 0.000 2.513 248 V HA 0.990 5.110 4.120 -0.000 0.000 0.299 248 V C -0.571 175.398 176.094 -0.208 0.000 1.035 248 V CA -0.556 61.655 62.300 -0.149 0.000 0.889 248 V CB 1.186 32.964 31.823 -0.075 0.000 0.988 248 V HN 1.113 nan 8.190 nan 0.000 0.440 249 V N 4.215 123.962 119.914 -0.279 0.000 2.808 249 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 249 V C -2.567 173.372 176.094 -0.258 0.000 1.099 249 V CA -1.961 60.093 62.300 -0.410 0.000 0.920 249 V CB 2.207 33.465 31.823 -0.941 0.000 1.014 249 V HN 0.810 nan 8.190 nan 0.000 0.425 250 P HA -0.090 nan 4.420 nan 0.000 0.265 250 P C -0.338 176.904 177.300 -0.097 0.000 1.167 250 P CA 0.022 63.069 63.100 -0.087 0.000 0.760 250 P CB 0.262 31.941 31.700 -0.034 0.000 0.783 251 L N 3.630 124.816 121.223 -0.062 0.000 2.617 251 L HA 0.325 4.664 4.340 -0.000 0.000 0.282 251 L C 1.216 178.059 176.870 -0.044 0.000 1.174 251 L CA 1.703 56.510 54.840 -0.055 0.000 1.016 251 L CB -1.408 40.628 42.059 -0.038 0.000 1.337 251 L HN 0.723 nan 8.230 nan 0.000 0.460 252 G N 3.111 111.879 108.800 -0.053 0.000 3.898 252 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.196 252 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.196 252 G C 0.979 175.870 174.900 -0.016 0.000 1.322 252 G CA -0.141 44.941 45.100 -0.030 0.000 0.942 252 G HN 0.355 nan 8.290 nan 0.000 0.400 253 K N 1.447 121.843 120.400 -0.008 0.000 2.589 253 K HA -0.040 4.280 4.320 -0.000 0.000 0.195 253 K C 1.852 178.491 176.600 0.066 0.000 1.040 253 K CA 1.329 57.654 56.287 0.063 0.000 0.950 253 K CB -0.124 32.456 32.500 0.134 0.000 0.781 253 K HN 0.663 nan 8.250 nan 0.000 0.486 254 E N 1.221 121.389 120.200 -0.054 0.000 2.094 254 E HA -0.274 4.075 4.350 -0.000 0.000 0.232 254 E C 1.594 178.268 176.600 0.123 0.000 1.055 254 E CA 1.893 58.264 56.400 -0.050 0.000 0.923 254 E CB -0.372 29.305 29.700 -0.039 0.000 0.815 254 E HN 0.348 nan 8.360 nan 0.000 0.502 255 Q N 0.062 119.925 119.800 0.105 0.000 2.592 255 Q HA -0.133 4.207 4.340 -0.000 0.000 0.219 255 Q C 1.446 177.555 176.000 0.182 0.000 0.984 255 Q CA 0.943 56.823 55.803 0.127 0.000 0.911 255 Q CB -0.110 28.669 28.738 0.069 0.000 0.962 255 Q HN 0.164 nan 8.270 nan 0.000 0.532 256 S N -1.040 114.820 115.700 0.267 0.000 2.502 256 S HA 0.063 4.533 4.470 -0.000 0.000 0.215 256 S C -0.277 174.494 174.600 0.285 0.000 1.009 256 S CA -0.162 58.190 58.200 0.254 0.000 0.908 256 S CB 0.294 63.638 63.200 0.240 0.000 0.801 256 S HN 0.255 nan 8.310 nan 0.000 0.505 257 Y N 3.479 123.870 120.300 0.153 0.000 2.350 257 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 257 Y C 1.062 177.226 175.900 0.440 0.000 1.006 257 Y CA -1.300 56.949 58.100 0.248 0.000 1.166 257 Y CB 0.185 38.711 38.460 0.110 0.000 1.168 257 Y HN 0.032 nan 8.280 nan 0.000 0.502 258 T N -0.795 114.082 114.554 0.538 0.000 2.952 258 T HA 0.480 4.830 4.350 -0.000 0.000 0.286 258 T C -0.669 174.219 174.700 0.313 0.000 1.024 258 T CA -0.896 61.456 62.100 0.421 0.000 1.029 258 T CB 1.617 70.664 68.868 0.299 0.000 1.094 258 T HN 0.726 nan 8.240 nan 0.000 0.515 259 c N 3.185 121.749 118.600 -0.059 0.000 2.521 259 c HA 0.492 5.062 4.570 -0.000 0.000 0.291 259 c C -0.632 173.340 174.090 -0.197 0.000 1.074 259 c CA -0.618 55.433 56.329 -0.463 0.000 1.495 259 c CB -2.145 39.739 42.510 -1.042 0.000 1.862 259 c HN 0.993 nan 8.230 nan 0.000 0.418 260 H N 2.831 121.784 119.070 -0.195 0.000 2.878 260 H HA 0.287 4.843 4.556 -0.000 0.000 0.290 260 H C 0.212 175.471 175.328 -0.114 0.000 1.065 260 H CA 0.210 56.165 56.048 -0.155 0.000 1.477 260 H CB 0.706 30.484 29.762 0.026 0.000 1.484 260 H HN 0.428 nan 8.280 nan 0.000 0.504 261 V N 6.358 126.202 119.914 -0.116 0.000 2.220 261 V HA 0.104 4.224 4.120 -0.000 0.000 0.265 261 V C -0.470 175.609 176.094 -0.024 0.000 1.078 261 V CA -0.669 61.604 62.300 -0.046 0.000 0.872 261 V CB -1.185 30.585 31.823 -0.088 0.000 1.121 261 V HN 0.630 nan 8.190 nan 0.000 0.460 262 Y N 2.392 122.676 120.300 -0.026 0.000 2.385 262 Y HA 0.543 5.093 4.550 -0.000 0.000 0.346 262 Y C 0.735 176.661 175.900 0.045 0.000 1.270 262 Y CA 0.253 58.354 58.100 0.002 0.000 1.472 262 Y CB 0.307 38.760 38.460 -0.013 0.000 1.354 262 Y HN 0.579 nan 8.280 nan 0.000 0.611 263 H N -0.051 119.077 119.070 0.096 0.000 2.930 263 H HA 0.045 4.601 4.556 -0.000 0.000 0.278 263 H C -0.529 174.819 175.328 0.033 0.000 1.185 263 H CA -0.867 55.191 56.048 0.017 0.000 1.662 263 H CB 0.698 30.435 29.762 -0.042 0.000 2.032 263 H HN 0.855 nan 8.280 nan 0.000 0.496 264 E N 2.129 122.541 120.200 0.353 0.000 2.358 264 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 264 E C 1.523 178.282 176.600 0.265 0.000 1.010 264 E CA 0.656 57.198 56.400 0.238 0.000 0.856 264 E CB 0.286 30.062 29.700 0.126 0.000 0.795 264 E HN 0.595 nan 8.360 nan 0.000 0.504 265 G N 0.964 110.018 108.800 0.422 0.000 3.155 265 G HA2 0.109 4.069 3.960 -0.000 0.000 0.213 265 G HA3 0.109 4.069 3.960 -0.000 0.000 0.213 265 G C 0.207 175.076 174.900 -0.051 0.000 1.196 265 G CA 0.015 45.165 45.100 0.083 0.000 0.846 265 G HN 0.016 nan 8.290 nan 0.000 0.516 266 L N -0.278 120.951 121.223 0.011 0.000 2.491 266 L HA 0.262 4.602 4.340 -0.000 0.000 0.267 266 L C -1.816 175.063 176.870 0.015 0.000 0.971 266 L CA -1.740 53.088 54.840 -0.020 0.000 0.857 266 L CB 2.677 44.706 42.059 -0.051 0.000 1.226 266 L HN -0.088 nan 8.230 nan 0.000 0.408 267 P HA -0.159 nan 4.420 nan 0.000 0.206 267 P C -0.019 177.284 177.300 0.005 0.000 1.142 267 P CA 1.352 64.460 63.100 0.014 0.000 0.946 267 P CB 0.299 32.003 31.700 0.006 0.000 0.777 268 E N -1.355 118.832 120.200 -0.022 0.000 2.232 268 E HA 0.312 4.662 4.350 -0.000 0.000 0.265 268 E C -2.250 174.283 176.600 -0.113 0.000 1.001 268 E CA -2.491 53.881 56.400 -0.046 0.000 0.870 268 E CB -0.848 28.827 29.700 -0.041 0.000 1.175 268 E HN -0.009 nan 8.360 nan 0.000 0.407 269 P HA -0.070 nan 4.420 nan 0.000 0.253 269 P C -0.470 176.643 177.300 -0.312 0.000 1.159 269 P CA 0.139 63.004 63.100 -0.392 0.000 0.779 269 P CB 0.052 31.488 31.700 -0.440 0.000 0.745 270 L N 5.888 126.939 121.223 -0.285 0.000 2.367 270 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 270 L C -0.015 176.689 176.870 -0.278 0.000 1.129 270 L CA 0.388 55.105 54.840 -0.204 0.000 0.839 270 L CB 0.112 42.087 42.059 -0.140 0.000 1.133 270 L HN 0.279 nan 8.230 nan 0.000 0.453 271 I N 5.456 125.878 120.570 -0.246 0.000 2.499 271 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 271 I C -0.726 175.300 176.117 -0.151 0.000 1.048 271 I CA -0.297 60.819 61.300 -0.307 0.000 1.062 271 I CB 1.622 39.367 38.000 -0.425 0.000 1.238 271 I HN 0.392 nan 8.210 nan 0.000 0.426 272 L N 5.722 126.876 121.223 -0.116 0.000 2.286 272 L HA 0.788 5.128 4.340 -0.000 0.000 0.265 272 L C -0.320 176.608 176.870 0.098 0.000 1.012 272 L CA -0.886 53.956 54.840 0.004 0.000 0.818 272 L CB 1.712 43.775 42.059 0.007 0.000 1.337 272 L HN 0.530 nan 8.230 nan 0.000 0.438 273 R N -0.521 120.106 120.500 0.212 0.000 2.716 273 R HA 0.607 4.947 4.340 -0.000 0.000 0.271 273 R C -2.038 174.519 176.300 0.430 0.000 1.028 273 R CA -0.838 55.449 56.100 0.312 0.000 0.883 273 R CB 2.365 32.793 30.300 0.213 0.000 1.250 273 R HN 0.648 nan 8.270 nan 0.000 0.465 274 W N -1.308 120.109 121.300 0.194 0.000 2.900 274 W HA 0.457 5.117 4.660 -0.000 0.000 0.382 274 W C -0.530 176.064 176.519 0.125 0.000 1.108 274 W CA 0.690 58.128 57.345 0.155 0.000 1.132 274 W CB 0.688 30.261 29.460 0.188 0.000 1.474 274 W HN 0.780 nan 8.180 nan 0.000 0.566 275 G N 0.311 108.971 108.800 -0.234 0.000 4.444 275 G HA2 0.517 4.476 3.960 -0.000 0.000 0.158 275 G HA3 0.517 4.476 3.960 -0.000 0.000 0.158 275 G C 0.191 174.665 174.900 -0.710 0.000 1.789 275 G CA 0.905 45.884 45.100 -0.201 0.000 0.886 275 G HN 1.924 nan 8.290 nan 0.000 0.284 276 G N 0.000 108.370 108.800 -0.716 0.000 5.446 276 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 276 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 276 G CA 0.000 44.749 45.100 -0.586 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925