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 1ed3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFYT AVSRPGLGEP RFIAVGYVDD TEFVRFDSDA ENPRMEPRAR DATA SEQUENCE WMEREGPEYW EQQTRIAKEW EQIYRVDLRT LRGYYNQSEG GSHTIQEMYG DATA SEQUENCE cDVGSDGSLL RGYRQDAYDG RDYIALNEDL KTWTAADFAA QITRNKWERA DATA SEQUENCE RYAERLRAYL EGTcVEWLSR YLELGKETLL RSDPPEAHVT LHPRPEGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEDLTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VEHEGLPKPL SQRWE 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 0.001 0.000 0.244 1 G C 0.000 174.750 174.900 -0.250 0.000 0.946 1 G CA 0.000 44.996 45.100 -0.173 0.000 0.502 2 S N -0.259 115.188 115.700 -0.422 0.000 2.596 2 S HA 0.842 5.312 4.470 0.001 0.000 0.270 2 S C -1.472 172.745 174.600 -0.639 0.000 1.155 2 S CA -0.664 57.311 58.200 -0.375 0.000 0.827 2 S CB 2.475 65.585 63.200 -0.150 0.000 1.130 2 S HN 0.804 nan 8.310 nan 0.000 0.467 3 H N 0.035 119.131 119.070 0.043 0.000 2.960 3 H HA 0.828 5.384 4.556 0.000 0.000 0.338 3 H C -0.889 174.494 175.328 0.091 0.000 1.261 3 H CA -0.466 55.621 56.048 0.065 0.000 1.136 3 H CB 1.700 31.495 29.762 0.056 0.000 1.875 3 H HN 1.019 nan 8.280 nan 0.000 0.550 4 S N 0.752 116.613 115.700 0.268 0.000 2.537 4 S HA 0.455 4.925 4.470 0.001 0.000 0.270 4 S C -1.657 173.083 174.600 0.234 0.000 1.142 4 S CA -0.889 57.449 58.200 0.229 0.000 0.870 4 S CB 2.193 65.544 63.200 0.252 0.000 1.112 4 S HN 0.377 nan 8.310 nan 0.000 0.466 5 L N 2.087 123.441 121.223 0.217 0.000 2.325 5 L HA 0.726 5.066 4.340 0.001 0.000 0.281 5 L C -0.576 176.422 176.870 0.213 0.000 1.004 5 L CA -0.228 54.749 54.840 0.229 0.000 0.823 5 L CB 0.974 43.204 42.059 0.285 0.000 1.236 5 L HN 0.882 nan 8.230 nan 0.000 0.415 6 R N 4.141 124.754 120.500 0.189 0.000 2.795 6 R HA 0.561 4.901 4.340 0.001 0.000 0.275 6 R C -1.709 174.545 176.300 -0.076 0.000 0.981 6 R CA -0.827 55.353 56.100 0.134 0.000 0.917 6 R CB 2.226 32.718 30.300 0.319 0.000 1.202 6 R HN 0.471 nan 8.270 nan 0.000 0.469 7 Y N 0.712 120.872 120.300 -0.233 0.000 2.462 7 Y HA 0.471 5.021 4.550 0.000 0.000 0.346 7 Y C -0.684 174.894 175.900 -0.538 0.000 0.976 7 Y CA -0.639 57.262 58.100 -0.332 0.000 1.044 7 Y CB 1.817 39.816 38.460 -0.768 0.000 1.230 7 Y HN 0.408 nan 8.280 nan 0.000 0.455 8 F N 3.012 122.897 119.950 -0.108 0.000 2.477 8 F HA 0.480 5.007 4.527 0.000 0.000 0.335 8 F C -1.074 174.756 175.800 0.050 0.000 1.130 8 F CA -1.035 56.913 58.000 -0.087 0.000 0.948 8 F CB 1.143 40.169 39.000 0.042 0.000 1.154 8 F HN 0.296 nan 8.300 nan 0.000 0.439 9 Y N 1.053 121.339 120.300 -0.023 0.000 2.420 9 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 9 Y C 0.127 175.965 175.900 -0.103 0.000 1.094 9 Y CA -1.877 56.098 58.100 -0.209 0.000 1.126 9 Y CB 2.160 40.464 38.460 -0.260 0.000 1.217 9 Y HN 0.391 nan 8.280 nan 0.000 0.462 10 T N 1.823 116.315 114.554 -0.103 0.000 2.971 10 T HA 0.782 5.132 4.350 0.001 0.000 0.304 10 T C -1.169 173.540 174.700 0.015 0.000 1.038 10 T CA -0.768 61.350 62.100 0.029 0.000 1.007 10 T CB 1.586 70.461 68.868 0.012 0.000 1.055 10 T HN 0.700 nan 8.240 nan 0.000 0.451 11 A N 2.438 125.413 122.820 0.258 0.000 2.381 11 A HA 0.802 5.122 4.320 0.001 0.000 0.299 11 A C -1.091 176.647 177.584 0.258 0.000 1.049 11 A CA -0.651 51.602 52.037 0.361 0.000 0.715 11 A CB 1.287 20.717 19.000 0.717 0.000 1.222 11 A HN 0.671 nan 8.150 nan 0.000 0.428 12 V N 2.859 122.888 119.914 0.191 0.000 2.443 12 V HA 0.456 4.577 4.120 0.001 0.000 0.293 12 V C 0.518 176.688 176.094 0.127 0.000 1.021 12 V CA -0.408 61.972 62.300 0.133 0.000 0.848 12 V CB 1.700 33.569 31.823 0.076 0.000 0.998 12 V HN 1.106 nan 8.190 nan 0.000 0.424 13 S N 5.126 120.904 115.700 0.130 0.000 2.564 13 S HA 0.452 4.922 4.470 0.001 0.000 0.278 13 S C 0.128 174.770 174.600 0.069 0.000 1.333 13 S CA -0.521 57.748 58.200 0.114 0.000 1.048 13 S CB 0.676 63.962 63.200 0.142 0.000 0.900 13 S HN 0.703 nan 8.310 nan 0.000 0.505 14 R N 1.775 122.311 120.500 0.061 0.000 2.835 14 R HA 0.296 4.636 4.340 0.001 0.000 0.290 14 R C -2.645 173.676 176.300 0.034 0.000 1.410 14 R CA -1.799 54.323 56.100 0.038 0.000 1.590 14 R CB 0.701 31.023 30.300 0.036 0.000 1.288 14 R HN 0.600 nan 8.270 nan 0.000 0.637 15 P HA -0.116 nan 4.420 nan 0.000 0.261 15 P C 0.819 178.133 177.300 0.023 0.000 1.173 15 P CA 1.459 64.580 63.100 0.035 0.000 0.760 15 P CB 1.007 32.731 31.700 0.040 0.000 0.783 16 G N 2.986 111.799 108.800 0.023 0.000 2.320 16 G HA2 -0.297 3.664 3.960 0.001 0.000 0.242 16 G HA3 -0.297 3.664 3.960 0.001 0.000 0.242 16 G C 0.629 175.538 174.900 0.015 0.000 1.033 16 G CA 0.253 45.363 45.100 0.017 0.000 0.620 16 G HN 0.509 nan 8.290 nan 0.000 0.517 17 L N 1.132 122.364 121.223 0.016 0.000 2.769 17 L HA 0.559 4.899 4.340 0.001 0.000 0.240 17 L C 1.507 178.388 176.870 0.019 0.000 1.163 17 L CA 0.599 55.447 54.840 0.015 0.000 0.962 17 L CB 0.189 42.255 42.059 0.012 0.000 1.258 17 L HN 1.158 nan 8.230 nan 0.000 0.513 18 G N -0.209 108.605 108.800 0.023 0.000 2.378 18 G HA2 -0.137 3.823 3.960 0.001 0.000 0.198 18 G HA3 -0.137 3.823 3.960 0.001 0.000 0.198 18 G C -0.872 174.050 174.900 0.037 0.000 1.223 18 G CA -0.874 44.242 45.100 0.027 0.000 1.088 18 G HN -0.033 nan 8.290 nan 0.000 0.530 19 E N 2.194 122.419 120.200 0.041 0.000 2.366 19 E HA 0.404 4.755 4.350 0.001 0.000 0.266 19 E C -1.684 174.960 176.600 0.073 0.000 1.051 19 E CA -1.077 55.356 56.400 0.055 0.000 0.884 19 E CB 0.972 30.704 29.700 0.054 0.000 1.006 19 E HN 0.417 nan 8.360 nan 0.000 0.417 20 P HA 0.063 nan 4.420 nan 0.000 0.271 20 P C -0.264 177.122 177.300 0.143 0.000 1.233 20 P CA -0.105 63.069 63.100 0.124 0.000 0.789 20 P CB 0.827 32.623 31.700 0.160 0.000 0.951 21 R N 1.101 121.688 120.500 0.145 0.000 2.486 21 R HA 0.559 4.900 4.340 0.001 0.000 0.286 21 R C -1.392 175.050 176.300 0.236 0.000 0.999 21 R CA -0.565 55.623 56.100 0.146 0.000 0.993 21 R CB 0.444 30.790 30.300 0.077 0.000 1.084 21 R HN 0.455 nan 8.270 nan 0.000 0.487 22 F N 5.782 125.778 119.950 0.078 0.000 2.562 22 F HA 0.484 5.011 4.527 0.000 0.000 0.319 22 F C -1.630 174.229 175.800 0.097 0.000 1.154 22 F CA -0.868 57.180 58.000 0.080 0.000 0.931 22 F CB 1.179 40.230 39.000 0.085 0.000 1.198 22 F HN 0.492 nan 8.300 nan 0.000 0.444 23 I N 5.680 125.845 120.570 -0.673 0.000 2.498 23 I HA 0.849 5.020 4.170 0.001 0.000 0.290 23 I C -1.609 174.143 176.117 -0.608 0.000 1.032 23 I CA -0.601 60.434 61.300 -0.441 0.000 1.073 23 I CB 1.654 39.544 38.000 -0.183 0.000 1.251 23 I HN 0.792 nan 8.210 nan 0.000 0.426 24 A N 7.501 130.161 122.820 -0.266 0.000 2.335 24 A HA 0.757 5.077 4.320 0.001 0.000 0.304 24 A C -1.423 176.226 177.584 0.108 0.000 1.118 24 A CA -0.462 51.552 52.037 -0.038 0.000 0.757 24 A CB 1.403 20.395 19.000 -0.014 0.000 1.188 24 A HN 0.470 nan 8.150 nan 0.000 0.460 25 V N 1.373 121.379 119.914 0.153 0.000 2.628 25 V HA 0.841 4.961 4.120 0.001 0.000 0.306 25 V C 0.701 176.816 176.094 0.035 0.000 1.045 25 V CA -0.292 62.014 62.300 0.009 0.000 0.905 25 V CB 2.004 33.792 31.823 -0.057 0.000 0.997 25 V HN 1.143 nan 8.190 nan 0.000 0.436 26 G N 1.699 110.272 108.800 -0.378 0.000 2.416 26 G HA2 0.706 4.667 3.960 0.001 0.000 0.329 26 G HA3 0.706 4.667 3.960 0.001 0.000 0.329 26 G C -1.877 172.636 174.900 -0.646 0.000 1.173 26 G CA -0.358 44.327 45.100 -0.691 0.000 0.929 26 G HN 0.467 nan 8.290 nan 0.000 0.475 27 Y N 0.055 120.394 120.300 0.065 0.000 2.524 27 Y HA 0.513 5.063 4.550 0.000 0.000 0.347 27 Y C -0.277 175.855 175.900 0.386 0.000 1.005 27 Y CA -0.875 57.435 58.100 0.349 0.000 1.025 27 Y CB 2.928 41.497 38.460 0.181 0.000 1.275 27 Y HN 0.363 nan 8.280 nan 0.000 0.460 28 V N 4.170 124.365 119.914 0.469 0.000 2.350 28 V HA 0.316 4.436 4.120 0.001 0.000 0.285 28 V C -0.366 175.929 176.094 0.335 0.000 1.014 28 V CA -0.654 61.792 62.300 0.244 0.000 0.831 28 V CB 0.636 32.492 31.823 0.054 0.000 1.000 28 V HN 0.984 nan 8.190 nan 0.000 0.433 29 D N 3.294 123.879 120.400 0.308 0.000 3.798 29 D HA -0.217 4.424 4.640 0.001 0.000 0.150 29 D C 0.476 176.964 176.300 0.313 0.000 0.953 29 D CA 1.592 55.767 54.000 0.292 0.000 1.089 29 D CB -0.299 40.695 40.800 0.323 0.000 0.535 29 D HN 0.656 nan 8.370 nan 0.000 0.563 30 D N 0.698 121.315 120.400 0.360 0.000 2.427 30 D HA 0.149 4.789 4.640 0.001 0.000 0.224 30 D C -0.311 176.363 176.300 0.623 0.000 1.157 30 D CA 0.434 54.672 54.000 0.397 0.000 0.828 30 D CB 0.186 41.181 40.800 0.325 0.000 0.974 30 D HN 0.038 nan 8.370 nan 0.000 0.498 31 T N 0.848 115.772 114.554 0.616 0.000 2.772 31 T HA 0.163 4.513 4.350 0.001 0.000 0.288 31 T C 0.068 175.011 174.700 0.405 0.000 0.994 31 T CA -0.650 61.748 62.100 0.497 0.000 0.951 31 T CB 2.277 71.403 68.868 0.430 0.000 0.933 31 T HN 0.043 nan 8.240 nan 0.000 0.447 32 E N 2.902 123.152 120.200 0.083 0.000 2.344 32 E HA 0.202 4.553 4.350 0.001 0.000 0.270 32 E C -0.095 176.398 176.600 -0.179 0.000 1.021 32 E CA -0.373 55.711 56.400 -0.526 0.000 0.887 32 E CB 0.340 29.650 29.700 -0.651 0.000 0.997 32 E HN 0.688 nan 8.360 nan 0.000 0.429 33 F N 3.077 122.805 119.950 -0.371 0.000 2.778 33 F HA 0.382 4.910 4.527 0.001 0.000 0.314 33 F C -0.437 175.197 175.800 -0.276 0.000 1.073 33 F CA -0.482 57.276 58.000 -0.404 0.000 1.218 33 F CB 0.469 39.176 39.000 -0.488 0.000 1.037 33 F HN 0.253 nan 8.300 nan 0.000 0.594 34 V N 1.914 121.296 119.914 -0.886 0.000 3.049 34 V HA 0.799 4.920 4.120 0.001 0.000 0.309 34 V C -1.577 174.325 176.094 -0.318 0.000 1.148 34 V CA -0.595 61.436 62.300 -0.449 0.000 0.990 34 V CB 2.211 33.828 31.823 -0.344 0.000 1.039 34 V HN 0.541 nan 8.190 nan 0.000 0.430 35 R N 4.408 124.852 120.500 -0.094 0.000 2.629 35 R HA 0.452 4.792 4.340 0.001 0.000 0.266 35 R C -2.806 173.553 176.300 0.100 0.000 1.051 35 R CA -0.511 55.566 56.100 -0.038 0.000 0.895 35 R CB 1.555 31.779 30.300 -0.127 0.000 1.246 35 R HN 0.763 nan 8.270 nan 0.000 0.459 36 F N 2.964 122.891 119.950 -0.038 0.000 2.557 36 F HA 0.456 4.984 4.527 0.000 0.000 0.316 36 F C -1.473 174.306 175.800 -0.035 0.000 1.141 36 F CA -0.591 57.408 58.000 -0.001 0.000 0.922 36 F CB 1.779 40.816 39.000 0.062 0.000 1.194 36 F HN 0.562 nan 8.300 nan 0.000 0.443 37 D N 3.216 123.254 120.400 -0.603 0.000 2.620 37 D HA 0.148 4.788 4.640 0.001 0.000 0.252 37 D C 0.530 176.508 176.300 -0.538 0.000 1.207 37 D CA -0.058 53.709 54.000 -0.389 0.000 0.884 37 D CB 2.131 42.791 40.800 -0.233 0.000 1.262 37 D HN 0.561 nan 8.370 nan 0.000 0.552 38 S N 2.487 118.037 115.700 -0.250 0.000 2.500 38 S HA -0.142 4.329 4.470 0.001 0.000 0.239 38 S C 0.785 175.332 174.600 -0.089 0.000 0.989 38 S CA 0.737 58.874 58.200 -0.105 0.000 0.951 38 S CB 0.077 63.392 63.200 0.191 0.000 0.759 38 S HN 0.339 nan 8.310 nan 0.000 0.523 39 D N 1.690 122.030 120.400 -0.099 0.000 2.328 39 D HA 0.489 5.129 4.640 0.001 0.000 0.221 39 D C 0.803 177.046 176.300 -0.095 0.000 1.072 39 D CA 0.314 54.273 54.000 -0.069 0.000 0.850 39 D CB 0.390 41.163 40.800 -0.045 0.000 0.922 39 D HN 0.603 nan 8.370 nan 0.000 0.516 40 A N 0.695 123.425 122.820 -0.150 0.000 2.310 40 A HA 0.190 4.510 4.320 0.001 0.000 0.260 40 A C 1.333 178.857 177.584 -0.100 0.000 1.112 40 A CA -0.297 51.657 52.037 -0.139 0.000 0.804 40 A CB 0.411 19.294 19.000 -0.196 0.000 1.081 40 A HN 0.025 nan 8.150 nan 0.000 0.499 41 E N 0.299 120.450 120.200 -0.081 0.000 2.284 41 E HA -0.121 4.229 4.350 0.001 0.000 0.200 41 E C -0.014 176.557 176.600 -0.049 0.000 1.008 41 E CA 1.554 57.921 56.400 -0.056 0.000 0.829 41 E CB -0.242 29.428 29.700 -0.050 0.000 0.744 41 E HN 0.426 nan 8.360 nan 0.000 0.491 42 N N -0.470 118.191 118.700 -0.065 0.000 4.389 42 N HA 0.100 4.840 4.740 0.001 0.000 0.182 42 N C -2.976 172.493 175.510 -0.068 0.000 1.101 42 N CA -1.184 51.840 53.050 -0.044 0.000 1.036 42 N CB 1.098 39.576 38.487 -0.015 0.000 1.596 42 N HN -0.204 nan 8.380 nan 0.000 0.880 43 P HA -0.078 nan 4.420 nan 0.000 0.255 43 P C -0.607 176.737 177.300 0.075 0.000 1.141 43 P CA 0.885 63.874 63.100 -0.185 0.000 0.767 43 P CB 0.108 31.873 31.700 0.108 0.000 0.726 44 R N 2.550 123.037 120.500 -0.023 0.000 2.579 44 R HA 0.531 4.872 4.340 0.001 0.000 0.260 44 R C -1.127 175.355 176.300 0.304 0.000 1.103 44 R CA -1.182 55.071 56.100 0.255 0.000 0.942 44 R CB 0.585 30.955 30.300 0.116 0.000 1.251 44 R HN 0.132 nan 8.270 nan 0.000 0.450 45 M N 2.601 122.493 119.600 0.488 0.000 2.252 45 M HA 0.139 4.619 4.480 0.001 0.000 0.348 45 M C -0.953 175.510 176.300 0.272 0.000 1.334 45 M CA 1.280 56.852 55.300 0.453 0.000 1.071 45 M CB 0.488 33.377 32.600 0.482 0.000 1.763 45 M HN 0.671 nan 8.290 nan 0.000 0.452 46 E N 6.332 126.580 120.200 0.079 0.000 2.312 46 E HA 0.557 4.907 4.350 0.001 0.000 0.267 46 E C -2.590 173.829 176.600 -0.302 0.000 0.894 46 E CA -2.072 54.170 56.400 -0.264 0.000 0.773 46 E CB 1.261 30.828 29.700 -0.223 0.000 1.241 46 E HN 0.442 nan 8.360 nan 0.000 0.432 47 P HA 0.161 nan 4.420 nan 0.000 0.275 47 P C -0.325 176.824 177.300 -0.251 0.000 1.227 47 P CA -0.351 62.563 63.100 -0.309 0.000 0.781 47 P CB 1.051 32.523 31.700 -0.380 0.000 0.906 48 R N 0.802 121.161 120.500 -0.235 0.000 2.531 48 R HA 0.420 4.760 4.340 0.001 0.000 0.316 48 R C 0.177 176.319 176.300 -0.263 0.000 0.955 48 R CA -0.245 55.712 56.100 -0.238 0.000 1.120 48 R CB 0.664 30.813 30.300 -0.252 0.000 1.361 48 R HN 0.517 nan 8.270 nan 0.000 0.534 49 A N 0.699 123.294 122.820 -0.376 0.000 2.356 49 A HA 0.467 4.787 4.320 0.001 0.000 0.310 49 A C 0.841 178.122 177.584 -0.505 0.000 1.075 49 A CA -0.624 51.063 52.037 -0.583 0.000 0.746 49 A CB 1.806 20.035 19.000 -1.284 0.000 1.221 49 A HN 0.106 nan 8.150 nan 0.000 0.443 50 R N 2.081 122.402 120.500 -0.298 0.000 2.152 50 R HA -0.105 4.236 4.340 0.001 0.000 0.232 50 R C 1.181 177.458 176.300 -0.038 0.000 1.117 50 R CA 2.313 58.339 56.100 -0.123 0.000 0.981 50 R CB -0.089 30.196 30.300 -0.024 0.000 0.870 50 R HN 0.933 nan 8.270 nan 0.000 0.451 51 W N -1.316 120.014 121.300 0.051 0.000 3.077 51 W HA 0.039 4.700 4.660 0.001 0.000 0.245 51 W C 0.568 177.152 176.519 0.108 0.000 1.316 51 W CA -0.199 57.184 57.345 0.063 0.000 1.537 51 W CB -0.259 29.226 29.460 0.041 0.000 1.131 51 W HN 0.074 nan 8.180 nan 0.000 0.695 52 M N 0.926 120.476 119.600 -0.083 0.000 2.461 52 M HA 0.049 4.530 4.480 0.001 0.000 0.255 52 M C 1.518 177.966 176.300 0.246 0.000 1.137 52 M CA 0.681 56.031 55.300 0.084 0.000 1.086 52 M CB -0.498 32.089 32.600 -0.023 0.000 1.356 52 M HN 0.058 nan 8.290 nan 0.000 0.487 53 E N 0.501 120.775 120.200 0.124 0.000 2.331 53 E HA -0.110 4.241 4.350 0.001 0.000 0.199 53 E C 0.446 177.165 176.600 0.197 0.000 1.008 53 E CA 0.647 57.121 56.400 0.124 0.000 0.843 53 E CB 0.176 29.887 29.700 0.018 0.000 0.761 53 E HN 0.278 nan 8.360 nan 0.000 0.507 54 R N 0.781 121.398 120.500 0.195 0.000 2.755 54 R HA 0.115 4.456 4.340 0.001 0.000 0.268 54 R C 0.038 176.441 176.300 0.171 0.000 1.295 54 R CA 0.122 56.325 56.100 0.173 0.000 1.379 54 R CB 0.943 31.327 30.300 0.139 0.000 1.170 54 R HN 0.035 nan 8.270 nan 0.000 0.584 55 E N 0.364 120.686 120.200 0.203 0.000 2.550 55 E HA 0.182 4.533 4.350 0.001 0.000 0.206 55 E C -0.043 176.625 176.600 0.114 0.000 0.845 55 E CA 0.765 57.212 56.400 0.078 0.000 1.461 55 E CB 1.122 30.684 29.700 -0.230 0.000 1.452 55 E HN 0.689 nan 8.360 nan 0.000 0.780 56 G N 1.007 109.941 108.800 0.223 0.000 2.674 56 G HA2 -0.107 3.854 3.960 0.001 0.000 0.686 56 G HA3 -0.107 3.854 3.960 0.001 0.000 0.686 56 G C -2.120 172.944 174.900 0.273 0.000 1.195 56 G CA -0.346 44.881 45.100 0.210 0.000 0.776 56 G HN -0.046 nan 8.290 nan 0.000 0.654 57 P HA -0.133 nan 4.420 nan 0.000 0.216 57 P C 1.365 178.794 177.300 0.216 0.000 1.150 57 P CA 1.925 65.204 63.100 0.298 0.000 0.837 57 P CB 0.106 31.926 31.700 0.200 0.000 0.786 58 E N -0.596 119.693 120.200 0.149 0.000 2.065 58 E HA -0.257 4.093 4.350 0.001 0.000 0.201 58 E C 2.279 178.912 176.600 0.055 0.000 1.016 58 E CA 1.336 57.796 56.400 0.099 0.000 0.818 58 E CB -1.118 28.642 29.700 0.100 0.000 0.749 58 E HN 0.280 nan 8.360 nan 0.000 0.453 59 Y N 0.268 120.488 120.300 -0.133 0.000 2.030 59 Y HA -0.299 4.251 4.550 0.000 0.000 0.274 59 Y C 1.989 177.661 175.900 -0.381 0.000 1.153 59 Y CA 2.047 59.935 58.100 -0.353 0.000 1.115 59 Y CB -0.485 37.599 38.460 -0.627 0.000 0.969 59 Y HN 0.083 nan 8.280 nan 0.000 0.488 60 W N 0.480 121.962 121.300 0.303 0.000 2.342 60 W HA -0.181 4.479 4.660 0.000 0.000 0.297 60 W C 2.498 179.059 176.519 0.070 0.000 1.213 60 W CA 1.295 58.751 57.345 0.185 0.000 1.251 60 W CB -0.550 29.023 29.460 0.188 0.000 1.136 60 W HN 0.248 nan 8.180 nan 0.000 0.526 61 E N 0.448 120.774 120.200 0.211 0.000 2.028 61 E HA -0.272 4.079 4.350 0.001 0.000 0.191 61 E C 2.261 178.877 176.600 0.027 0.000 0.988 61 E CA 1.561 58.033 56.400 0.121 0.000 0.799 61 E CB -0.538 29.222 29.700 0.100 0.000 0.755 61 E HN 0.087 nan 8.360 nan 0.000 0.447 62 Q N -0.231 119.542 119.800 -0.046 0.000 2.030 62 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 62 Q C 2.243 178.145 176.000 -0.164 0.000 0.986 62 Q CA 1.846 57.580 55.803 -0.115 0.000 0.843 62 Q CB -0.172 28.464 28.738 -0.170 0.000 0.904 62 Q HN 0.415 nan 8.270 nan 0.000 0.420 63 Q N -0.532 119.112 119.800 -0.261 0.000 2.170 63 Q HA -0.098 4.242 4.340 0.001 0.000 0.203 63 Q C 2.088 178.034 176.000 -0.091 0.000 0.976 63 Q CA 1.897 57.556 55.803 -0.240 0.000 0.858 63 Q CB -0.587 27.932 28.738 -0.366 0.000 0.907 63 Q HN 0.622 nan 8.270 nan 0.000 0.433 64 T N -1.869 112.695 114.554 0.017 0.000 2.867 64 T HA -0.080 4.271 4.350 0.001 0.000 0.268 64 T C 1.888 176.551 174.700 -0.062 0.000 1.057 64 T CA 0.867 63.000 62.100 0.055 0.000 1.136 64 T CB -0.005 68.979 68.868 0.193 0.000 0.874 64 T HN 0.156 nan 8.240 nan 0.000 0.466 65 R N 0.391 120.856 120.500 -0.058 0.000 2.062 65 R HA 0.020 4.360 4.340 0.001 0.000 0.231 65 R C 2.368 178.585 176.300 -0.138 0.000 1.136 65 R CA 1.345 57.396 56.100 -0.082 0.000 0.948 65 R CB -0.311 29.951 30.300 -0.064 0.000 0.845 65 R HN 0.304 nan 8.270 nan 0.000 0.430 66 I N 1.024 121.513 120.570 -0.135 0.000 2.264 66 I HA -0.230 3.940 4.170 0.001 0.000 0.248 66 I C 2.478 178.526 176.117 -0.115 0.000 1.111 66 I CA 1.430 62.656 61.300 -0.124 0.000 1.382 66 I CB -1.501 36.453 38.000 -0.076 0.000 1.060 66 I HN 0.255 nan 8.210 nan 0.000 0.418 67 A N 1.052 123.736 122.820 -0.228 0.000 1.877 67 A HA -0.205 4.115 4.320 0.001 0.000 0.216 67 A C 2.337 179.559 177.584 -0.605 0.000 1.186 67 A CA 1.488 53.242 52.037 -0.473 0.000 0.620 67 A CB -0.524 17.906 19.000 -0.950 0.000 0.822 67 A HN 0.355 nan 8.150 nan 0.000 0.443 68 K N -0.510 119.593 120.400 -0.495 0.000 2.280 68 K HA -0.146 4.174 4.320 0.001 0.000 0.202 68 K C 1.981 178.423 176.600 -0.263 0.000 1.047 68 K CA 1.297 57.407 56.287 -0.295 0.000 0.942 68 K CB -0.062 32.375 32.500 -0.105 0.000 0.739 68 K HN 0.696 nan 8.250 nan 0.000 0.457 69 E N 0.072 120.106 120.200 -0.276 0.000 2.028 69 E HA -0.175 4.176 4.350 0.001 0.000 0.191 69 E C 1.609 177.986 176.600 -0.372 0.000 0.988 69 E CA 1.092 57.308 56.400 -0.306 0.000 0.799 69 E CB -0.044 29.446 29.700 -0.351 0.000 0.755 69 E HN 0.339 nan 8.360 nan 0.000 0.447 70 W N 1.464 122.518 121.300 -0.410 0.000 2.338 70 W HA -0.201 4.460 4.660 0.000 0.000 0.304 70 W C 2.353 178.389 176.519 -0.806 0.000 1.212 70 W CA 1.554 58.588 57.345 -0.519 0.000 1.264 70 W CB -0.184 28.853 29.460 -0.706 0.000 1.142 70 W HN 0.303 nan 8.180 nan 0.000 0.512 71 E N 0.197 119.876 120.200 -0.868 0.000 2.118 71 E HA -0.342 4.008 4.350 0.001 0.000 0.195 71 E C 2.018 178.456 176.600 -0.271 0.000 0.992 71 E CA 1.721 57.628 56.400 -0.821 0.000 0.804 71 E CB -0.232 29.232 29.700 -0.394 0.000 0.741 71 E HN 0.180 nan 8.360 nan 0.000 0.458 72 Q N 0.369 120.051 119.800 -0.198 0.000 2.016 72 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 72 Q C 2.163 178.132 176.000 -0.051 0.000 0.978 72 Q CA 1.477 57.219 55.803 -0.101 0.000 0.833 72 Q CB -0.244 28.423 28.738 -0.119 0.000 0.895 72 Q HN 0.376 nan 8.270 nan 0.000 0.427 73 I N -0.042 120.492 120.570 -0.061 0.000 2.145 73 I HA -0.329 3.842 4.170 0.001 0.000 0.244 73 I C 1.919 178.113 176.117 0.128 0.000 1.075 73 I CA 1.725 63.033 61.300 0.014 0.000 1.332 73 I CB -1.043 36.969 38.000 0.020 0.000 1.033 73 I HN 0.298 nan 8.210 nan 0.000 0.410 74 Y N 0.879 121.185 120.300 0.011 0.000 2.242 74 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 74 Y C 2.773 178.708 175.900 0.058 0.000 1.137 74 Y CA 1.097 59.253 58.100 0.093 0.000 1.181 74 Y CB -0.518 38.034 38.460 0.153 0.000 0.989 74 Y HN 0.119 nan 8.280 nan 0.000 0.527 75 R N -0.775 119.809 120.500 0.139 0.000 2.091 75 R HA -0.154 4.186 4.340 0.001 0.000 0.238 75 R C 2.146 178.462 176.300 0.026 0.000 1.136 75 R CA 1.754 57.904 56.100 0.082 0.000 0.959 75 R CB -0.726 29.601 30.300 0.045 0.000 0.856 75 R HN 0.180 nan 8.270 nan 0.000 0.437 76 V N 1.322 121.232 119.914 -0.007 0.000 2.270 76 V HA -0.229 3.891 4.120 0.001 0.000 0.245 76 V C 1.623 177.659 176.094 -0.096 0.000 1.043 76 V CA 1.902 64.171 62.300 -0.051 0.000 1.014 76 V CB -0.450 31.337 31.823 -0.060 0.000 0.645 76 V HN 0.252 nan 8.190 nan 0.000 0.447 77 D N 0.149 120.483 120.400 -0.111 0.000 2.149 77 D HA -0.154 4.486 4.640 0.001 0.000 0.198 77 D C 2.119 178.292 176.300 -0.212 0.000 0.990 77 D CA 1.221 55.103 54.000 -0.196 0.000 0.839 77 D CB -0.266 40.379 40.800 -0.258 0.000 0.948 77 D HN 0.339 nan 8.370 nan 0.000 0.460 78 L N 0.149 121.312 121.223 -0.101 0.000 2.083 78 L HA -0.149 4.191 4.340 0.001 0.000 0.209 78 L C 2.584 179.405 176.870 -0.081 0.000 1.083 78 L CA 1.115 55.935 54.840 -0.033 0.000 0.752 78 L CB -0.158 41.953 42.059 0.088 0.000 0.899 78 L HN -0.050 nan 8.230 nan 0.000 0.433 79 R N -0.821 119.628 120.500 -0.085 0.000 2.066 79 R HA -0.118 4.222 4.340 0.001 0.000 0.232 79 R C 2.312 178.494 176.300 -0.196 0.000 1.131 79 R CA 1.915 57.957 56.100 -0.097 0.000 0.955 79 R CB -0.701 29.555 30.300 -0.074 0.000 0.851 79 R HN 0.281 nan 8.270 nan 0.000 0.432 80 T N 1.697 116.080 114.554 -0.286 0.000 2.684 80 T HA -0.118 4.232 4.350 0.001 0.000 0.267 80 T C 1.731 175.988 174.700 -0.738 0.000 1.036 80 T CA 1.037 62.834 62.100 -0.507 0.000 1.148 80 T CB -0.133 68.411 68.868 -0.541 0.000 0.863 80 T HN 0.058 nan 8.240 nan 0.000 0.436 81 L N 0.986 121.847 121.223 -0.603 0.000 2.131 81 L HA -0.034 4.306 4.340 0.001 0.000 0.210 81 L C 2.750 179.487 176.870 -0.222 0.000 1.092 81 L CA 1.372 55.892 54.840 -0.533 0.000 0.759 81 L CB -0.986 40.556 42.059 -0.861 0.000 0.903 81 L HN 0.259 nan 8.230 nan 0.000 0.435 82 R N 0.482 120.870 120.500 -0.187 0.000 2.120 82 R HA -0.135 4.205 4.340 0.001 0.000 0.234 82 R C 2.043 178.340 176.300 -0.005 0.000 1.123 82 R CA 1.494 57.556 56.100 -0.064 0.000 0.975 82 R CB -0.187 30.082 30.300 -0.052 0.000 0.866 82 R HN 0.376 nan 8.270 nan 0.000 0.446 83 G N -0.496 108.246 108.800 -0.098 0.000 2.395 83 G HA2 -0.222 3.738 3.960 0.001 0.000 0.214 83 G HA3 -0.222 3.738 3.960 0.001 0.000 0.214 83 G C 1.051 175.990 174.900 0.067 0.000 1.177 83 G CA 0.155 45.227 45.100 -0.046 0.000 0.794 83 G HN 0.246 nan 8.290 nan 0.000 0.532 84 Y N 0.272 120.522 120.300 -0.083 0.000 2.151 84 Y HA -0.098 4.452 4.550 0.000 0.000 0.284 84 Y C 2.214 178.034 175.900 -0.134 0.000 1.166 84 Y CA 0.360 58.349 58.100 -0.185 0.000 1.163 84 Y CB -0.864 37.326 38.460 -0.449 0.000 0.974 84 Y HN 0.333 nan 8.280 nan 0.000 0.511 85 Y N -0.348 120.091 120.300 0.231 0.000 2.466 85 Y HA 0.100 4.651 4.550 0.001 0.000 0.272 85 Y C 0.950 176.968 175.900 0.197 0.000 1.169 85 Y CA -0.007 58.260 58.100 0.279 0.000 1.285 85 Y CB -0.443 38.152 38.460 0.225 0.000 1.078 85 Y HN 0.098 nan 8.280 nan 0.000 0.523 86 N N 1.727 120.571 118.700 0.239 0.000 2.705 86 N HA -0.244 4.496 4.740 0.001 0.000 0.255 86 N C -0.974 174.632 175.510 0.160 0.000 1.008 86 N CA 0.540 53.684 53.050 0.156 0.000 0.742 86 N CB -0.851 37.710 38.487 0.124 0.000 0.906 86 N HN 0.501 nan 8.380 nan 0.000 0.541 87 Q N -0.099 119.799 119.800 0.162 0.000 2.205 87 Q HA 0.504 4.844 4.340 0.001 0.000 0.249 87 Q C 0.277 176.355 176.000 0.131 0.000 0.948 87 Q CA -0.793 55.106 55.803 0.159 0.000 0.895 87 Q CB 1.125 29.958 28.738 0.158 0.000 1.249 87 Q HN 0.336 nan 8.270 nan 0.000 0.458 88 S N 0.751 116.535 115.700 0.141 0.000 2.580 88 S HA -0.106 4.365 4.470 0.001 0.000 0.261 88 S C 0.917 175.588 174.600 0.118 0.000 1.366 88 S CA -0.100 58.166 58.200 0.111 0.000 0.996 88 S CB 0.479 63.737 63.200 0.096 0.000 0.902 88 S HN 0.747 nan 8.310 nan 0.000 0.566 89 E N 0.331 120.581 120.200 0.083 0.000 2.385 89 E HA 0.070 4.420 4.350 0.001 0.000 0.194 89 E C 0.778 177.422 176.600 0.074 0.000 1.013 89 E CA 0.038 56.483 56.400 0.075 0.000 0.866 89 E CB -0.014 29.715 29.700 0.049 0.000 0.832 89 E HN 0.710 nan 8.360 nan 0.000 0.500 90 G N 0.373 109.211 108.800 0.063 0.000 3.818 90 G HA2 0.547 4.507 3.960 0.001 0.000 0.338 90 G HA3 0.547 4.507 3.960 0.001 0.000 0.338 90 G C -0.455 174.461 174.900 0.028 0.000 1.318 90 G CA 0.055 45.181 45.100 0.043 0.000 1.242 90 G HN 0.207 nan 8.290 nan 0.000 0.493 91 G N -0.186 108.628 108.800 0.023 0.000 2.658 91 G HA2 0.432 4.393 3.960 0.001 0.000 0.301 91 G HA3 0.432 4.393 3.960 0.001 0.000 0.301 91 G C -0.684 174.122 174.900 -0.156 0.000 1.481 91 G CA -0.399 44.659 45.100 -0.070 0.000 0.931 91 G HN 0.517 nan 8.290 nan 0.000 0.573 92 S N 0.498 116.069 115.700 -0.215 0.000 2.593 92 S HA 0.643 5.113 4.470 0.001 0.000 0.269 92 S C -0.128 174.174 174.600 -0.496 0.000 1.334 92 S CA -0.267 57.813 58.200 -0.198 0.000 1.015 92 S CB 0.361 63.492 63.200 -0.116 0.000 0.912 92 S HN 0.571 nan 8.310 nan 0.000 0.541 93 H N 0.260 119.314 119.070 -0.027 0.000 3.017 93 H HA 0.423 4.980 4.556 0.001 0.000 0.346 93 H C -1.013 174.281 175.328 -0.057 0.000 1.286 93 H CA -0.532 55.454 56.048 -0.102 0.000 1.120 93 H CB 1.679 31.401 29.762 -0.066 0.000 1.860 93 H HN 0.568 nan 8.280 nan 0.000 0.542 94 T N 2.046 116.598 114.554 -0.002 0.000 2.893 94 T HA 0.556 4.906 4.350 0.001 0.000 0.293 94 T C 0.053 174.826 174.700 0.122 0.000 1.027 94 T CA -0.594 61.544 62.100 0.062 0.000 0.988 94 T CB 1.411 70.292 68.868 0.022 0.000 1.043 94 T HN 0.288 nan 8.240 nan 0.000 0.461 95 I N 2.608 123.325 120.570 0.244 0.000 2.466 95 I HA 0.386 4.556 4.170 0.001 0.000 0.289 95 I C -0.433 175.904 176.117 0.367 0.000 1.026 95 I CA -0.724 60.755 61.300 0.298 0.000 1.078 95 I CB 2.028 40.186 38.000 0.263 0.000 1.249 95 I HN 0.428 nan 8.210 nan 0.000 0.429 96 Q N 5.381 125.359 119.800 0.298 0.000 2.353 96 Q HA 0.555 4.896 4.340 0.001 0.000 0.268 96 Q C -1.123 175.047 176.000 0.285 0.000 1.045 96 Q CA -0.729 55.240 55.803 0.277 0.000 0.811 96 Q CB 3.372 32.222 28.738 0.188 0.000 1.305 96 Q HN 0.506 nan 8.270 nan 0.000 0.447 97 E N 2.508 122.864 120.200 0.260 0.000 2.340 97 E HA 0.550 4.900 4.350 0.001 0.000 0.273 97 E C -1.664 174.870 176.600 -0.110 0.000 0.891 97 E CA -0.717 55.784 56.400 0.168 0.000 0.757 97 E CB 1.818 31.702 29.700 0.308 0.000 1.231 97 E HN 0.402 nan 8.360 nan 0.000 0.439 98 M N 4.479 123.979 119.600 -0.167 0.000 2.324 98 M HA 0.334 4.814 4.480 0.001 0.000 0.288 98 M C -2.215 173.983 176.300 -0.170 0.000 1.097 98 M CA -0.601 54.404 55.300 -0.491 0.000 0.928 98 M CB 1.493 33.711 32.600 -0.638 0.000 1.648 98 M HN 0.648 nan 8.290 nan 0.000 0.460 99 Y N 1.687 121.868 120.300 -0.199 0.000 2.597 99 Y HA 0.935 5.485 4.550 0.000 0.000 0.340 99 Y C -0.569 175.356 175.900 0.042 0.000 1.097 99 Y CA -0.513 57.582 58.100 -0.008 0.000 1.037 99 Y CB 1.247 39.666 38.460 -0.067 0.000 1.305 99 Y HN 0.917 nan 8.280 nan 0.000 0.463 100 G N -0.475 108.375 108.800 0.084 0.000 2.317 100 G HA2 0.481 4.442 3.960 0.001 0.000 0.293 100 G HA3 0.481 4.442 3.960 0.001 0.000 0.293 100 G C -1.641 172.857 174.900 -0.671 0.000 1.287 100 G CA -0.428 44.638 45.100 -0.056 0.000 0.850 100 G HN 1.623 nan 8.290 nan 0.000 0.515 101 c N -0.888 117.511 118.600 -0.335 0.000 2.802 101 c HA 0.904 5.474 4.570 0.001 0.000 0.307 101 c C -1.337 172.737 174.090 -0.027 0.000 1.222 101 c CA -1.227 54.922 56.329 -0.300 0.000 1.580 101 c CB 1.896 44.322 42.510 -0.141 0.000 2.119 101 c HN 0.680 nan 8.230 nan 0.000 0.479 102 D N 1.592 122.027 120.400 0.058 0.000 2.391 102 D HA 0.638 5.278 4.640 0.001 0.000 0.245 102 D C -0.508 175.836 176.300 0.074 0.000 1.069 102 D CA 0.020 54.104 54.000 0.139 0.000 0.831 102 D CB 2.170 43.090 40.800 0.200 0.000 1.204 102 D HN 0.552 nan 8.370 nan 0.000 0.503 103 V N 0.664 120.621 119.914 0.073 0.000 2.815 103 V HA 0.769 4.889 4.120 0.001 0.000 0.314 103 V C 0.858 176.970 176.094 0.031 0.000 1.064 103 V CA -0.946 61.383 62.300 0.047 0.000 0.952 103 V CB 2.144 34.000 31.823 0.055 0.000 1.020 103 V HN 0.568 nan 8.190 nan 0.000 0.439 104 G N 0.449 109.257 108.800 0.013 0.000 2.451 104 G HA2 0.426 4.386 3.960 0.001 0.000 0.303 104 G HA3 0.426 4.386 3.960 0.001 0.000 0.303 104 G C 1.015 175.916 174.900 0.003 0.000 1.166 104 G CA 0.286 45.380 45.100 -0.010 0.000 0.884 104 G HN 1.018 nan 8.290 nan 0.000 0.514 105 S N -0.161 115.530 115.700 -0.015 0.000 2.488 105 S HA -0.200 4.271 4.470 0.001 0.000 0.246 105 S C 1.472 176.083 174.600 0.018 0.000 0.992 105 S CA 1.879 60.089 58.200 0.016 0.000 0.963 105 S CB -0.211 62.988 63.200 -0.002 0.000 0.754 105 S HN 0.715 nan 8.310 nan 0.000 0.519 106 D N 0.190 120.593 120.400 0.005 0.000 2.333 106 D HA 0.190 4.830 4.640 0.001 0.000 0.208 106 D C 1.505 177.804 176.300 -0.001 0.000 0.984 106 D CA 0.848 54.847 54.000 -0.000 0.000 0.873 106 D CB -0.604 40.192 40.800 -0.006 0.000 0.935 106 D HN 0.678 nan 8.370 nan 0.000 0.521 107 G N 0.086 108.889 108.800 0.005 0.000 2.192 107 G HA2 -0.215 3.745 3.960 0.001 0.000 0.193 107 G HA3 -0.215 3.745 3.960 0.001 0.000 0.193 107 G C 0.138 175.035 174.900 -0.005 0.000 0.999 107 G CA 0.222 45.322 45.100 0.000 0.000 0.659 107 G HN 0.582 nan 8.290 nan 0.000 0.503 108 S N 0.219 115.916 115.700 -0.004 0.000 2.537 108 S HA 0.613 5.083 4.470 0.001 0.000 0.275 108 S C 0.481 175.080 174.600 -0.002 0.000 1.272 108 S CA -0.458 57.738 58.200 -0.007 0.000 1.050 108 S CB 0.940 64.136 63.200 -0.008 0.000 0.961 108 S HN 1.282 nan 8.310 nan 0.000 0.496 109 L N 6.452 127.671 121.223 -0.007 0.000 2.477 109 L HA 0.189 4.529 4.340 0.001 0.000 0.272 109 L C 0.603 177.476 176.870 0.005 0.000 1.157 109 L CA 0.218 55.055 54.840 -0.005 0.000 0.889 109 L CB 0.222 42.269 42.059 -0.020 0.000 1.158 109 L HN 0.734 nan 8.230 nan 0.000 0.473 110 L N 4.930 126.166 121.223 0.020 0.000 2.202 110 L HA 0.241 4.582 4.340 0.001 0.000 0.205 110 L C 0.876 177.773 176.870 0.044 0.000 1.083 110 L CA 1.060 55.917 54.840 0.030 0.000 0.790 110 L CB -0.910 41.173 42.059 0.040 0.000 0.942 110 L HN 0.903 nan 8.230 nan 0.000 0.452 111 R N -1.917 118.620 120.500 0.062 0.000 2.833 111 R HA 0.490 4.830 4.340 0.001 0.000 0.259 111 R C -0.826 175.509 176.300 0.058 0.000 1.047 111 R CA -0.349 55.803 56.100 0.087 0.000 0.916 111 R CB 0.342 30.731 30.300 0.149 0.000 1.259 111 R HN -0.064 nan 8.270 nan 0.000 0.482 112 G N 1.572 110.377 108.800 0.009 0.000 2.454 112 G HA2 0.759 4.719 3.960 0.001 0.000 0.329 112 G HA3 0.759 4.719 3.960 0.001 0.000 0.329 112 G C -1.558 173.335 174.900 -0.012 0.000 1.177 112 G CA -0.836 44.169 45.100 -0.158 0.000 0.951 112 G HN 0.644 nan 8.290 nan 0.000 0.485 113 Y N -1.419 118.917 120.300 0.061 0.000 2.558 113 Y HA 0.783 5.333 4.550 0.001 0.000 0.333 113 Y C -0.732 175.228 175.900 0.101 0.000 1.125 113 Y CA -1.673 56.459 58.100 0.053 0.000 1.039 113 Y CB 1.768 40.252 38.460 0.040 0.000 1.331 113 Y HN 0.571 nan 8.280 nan 0.000 0.456 114 R N 3.321 123.986 120.500 0.274 0.000 2.695 114 R HA 0.273 4.614 4.340 0.001 0.000 0.288 114 R C -1.870 174.608 176.300 0.297 0.000 1.344 114 R CA -0.263 55.998 56.100 0.269 0.000 1.005 114 R CB 1.611 32.012 30.300 0.169 0.000 1.233 114 R HN 1.088 nan 8.270 nan 0.000 0.442 115 Q N 1.962 121.919 119.800 0.261 0.000 2.394 115 Q HA 0.542 4.882 4.340 0.001 0.000 0.273 115 Q C -1.240 174.908 176.000 0.245 0.000 1.089 115 Q CA -0.961 54.994 55.803 0.254 0.000 0.812 115 Q CB 2.801 31.642 28.738 0.173 0.000 1.353 115 Q HN 0.472 nan 8.270 nan 0.000 0.438 116 D N 0.343 120.919 120.400 0.294 0.000 2.614 116 D HA 0.806 5.446 4.640 0.001 0.000 0.264 116 D C -1.417 175.049 176.300 0.277 0.000 1.092 116 D CA -0.941 53.233 54.000 0.290 0.000 1.071 116 D CB 1.514 42.528 40.800 0.357 0.000 1.443 116 D HN 0.786 nan 8.370 nan 0.000 0.528 117 A N -0.845 122.125 122.820 0.249 0.000 2.547 117 A HA 0.534 4.854 4.320 0.001 0.000 0.297 117 A C -2.168 175.538 177.584 0.204 0.000 1.056 117 A CA -0.855 51.319 52.037 0.228 0.000 0.688 117 A CB 1.259 20.358 19.000 0.164 0.000 1.282 117 A HN 0.549 nan 8.150 nan 0.000 0.400 118 Y N 1.712 122.020 120.300 0.012 0.000 2.334 118 Y HA 0.465 5.016 4.550 0.002 0.000 0.336 118 Y C -0.059 175.808 175.900 -0.054 0.000 0.960 118 Y CA -0.753 57.289 58.100 -0.097 0.000 1.164 118 Y CB 0.883 39.195 38.460 -0.247 0.000 1.155 118 Y HN 0.872 nan 8.280 nan 0.000 0.478 119 D N 4.475 124.650 120.400 -0.375 0.000 2.772 119 D HA -0.186 4.455 4.640 0.001 0.000 0.233 119 D C 1.164 177.390 176.300 -0.123 0.000 1.143 119 D CA 1.846 55.657 54.000 -0.315 0.000 0.700 119 D CB -1.219 39.294 40.800 -0.477 0.000 1.076 119 D HN 1.219 nan 8.370 nan 0.000 0.430 120 G N -0.408 108.370 108.800 -0.037 0.000 2.176 120 G HA2 -0.366 3.594 3.960 0.001 0.000 0.253 120 G HA3 -0.366 3.594 3.960 0.001 0.000 0.253 120 G C 0.339 175.261 174.900 0.036 0.000 0.979 120 G CA 0.474 45.578 45.100 0.007 0.000 0.641 120 G HN 0.640 nan 8.290 nan 0.000 0.530 121 R N 0.838 121.370 120.500 0.054 0.000 2.637 121 R HA 0.450 4.791 4.340 0.001 0.000 0.291 121 R C -0.617 175.775 176.300 0.154 0.000 0.963 121 R CA -0.813 55.342 56.100 0.092 0.000 0.901 121 R CB 0.700 31.053 30.300 0.089 0.000 1.160 121 R HN 0.101 nan 8.270 nan 0.000 0.457 122 D N 2.483 122.970 120.400 0.145 0.000 2.601 122 D HA -0.137 4.504 4.640 0.001 0.000 0.229 122 D C -0.218 176.236 176.300 0.256 0.000 1.140 122 D CA 0.972 55.078 54.000 0.176 0.000 0.862 122 D CB 0.579 41.456 40.800 0.128 0.000 1.192 122 D HN 0.486 nan 8.370 nan 0.000 0.480 123 Y N 1.683 122.052 120.300 0.114 0.000 3.154 123 Y HA 0.396 4.946 4.550 0.000 0.000 0.179 123 Y C -0.043 175.896 175.900 0.065 0.000 0.900 123 Y CA -0.141 58.013 58.100 0.089 0.000 1.743 123 Y CB 0.421 38.942 38.460 0.102 0.000 1.362 123 Y HN 0.389 nan 8.280 nan 0.000 0.414 124 I N 1.268 121.946 120.570 0.181 0.000 2.608 124 I HA 0.693 4.864 4.170 0.001 0.000 0.295 124 I C -1.568 174.754 176.117 0.342 0.000 1.049 124 I CA -0.972 60.401 61.300 0.122 0.000 1.063 124 I CB 1.886 39.855 38.000 -0.051 0.000 1.248 124 I HN 0.347 nan 8.210 nan 0.000 0.424 125 A N 6.605 129.653 122.820 0.379 0.000 2.422 125 A HA 0.617 4.937 4.320 0.001 0.000 0.302 125 A C -1.635 176.184 177.584 0.391 0.000 1.041 125 A CA -0.533 51.731 52.037 0.377 0.000 0.708 125 A CB 1.622 20.757 19.000 0.226 0.000 1.257 125 A HN 0.616 nan 8.150 nan 0.000 0.414 126 L N 2.376 123.749 121.223 0.250 0.000 2.360 126 L HA 0.296 4.636 4.340 0.001 0.000 0.276 126 L C 0.075 176.900 176.870 -0.076 0.000 1.121 126 L CA -0.100 54.646 54.840 -0.156 0.000 0.845 126 L CB 0.102 41.938 42.059 -0.373 0.000 1.143 126 L HN 0.704 nan 8.230 nan 0.000 0.452 127 N N 3.273 121.896 118.700 -0.128 0.000 2.371 127 N HA -0.036 4.704 4.740 0.001 0.000 0.243 127 N C 0.623 176.097 175.510 -0.059 0.000 1.287 127 N CA -0.040 52.977 53.050 -0.054 0.000 0.911 127 N CB 0.470 38.925 38.487 -0.053 0.000 1.142 127 N HN 0.681 nan 8.380 nan 0.000 0.451 128 E N -0.014 120.178 120.200 -0.014 0.000 2.401 128 E HA -0.173 4.178 4.350 0.001 0.000 0.199 128 E C 0.372 176.953 176.600 -0.031 0.000 1.023 128 E CA 0.642 57.041 56.400 -0.001 0.000 0.859 128 E CB 0.139 29.853 29.700 0.023 0.000 0.780 128 E HN 0.497 nan 8.360 nan 0.000 0.523 129 D N -0.230 120.137 120.400 -0.055 0.000 2.347 129 D HA -0.153 4.487 4.640 0.001 0.000 0.215 129 D C 0.808 177.051 176.300 -0.094 0.000 0.976 129 D CA 0.155 54.118 54.000 -0.061 0.000 0.884 129 D CB 0.007 40.773 40.800 -0.056 0.000 0.915 129 D HN 0.093 nan 8.370 nan 0.000 0.526 130 L N -1.151 119.988 121.223 -0.141 0.000 4.232 130 L HA -0.250 4.090 4.340 0.001 0.000 0.415 130 L C 0.974 177.708 176.870 -0.225 0.000 1.168 130 L CA 0.949 55.674 54.840 -0.191 0.000 0.966 130 L CB -2.104 39.881 42.059 -0.123 0.000 2.052 130 L HN 0.212 nan 8.230 nan 0.000 0.887 131 K N -2.131 118.128 120.400 -0.235 0.000 2.493 131 K HA 0.290 4.611 4.320 0.001 0.000 0.201 131 K C 0.901 177.351 176.600 -0.251 0.000 1.355 131 K CA 0.819 56.992 56.287 -0.189 0.000 0.953 131 K CB 0.990 33.438 32.500 -0.087 0.000 1.316 131 K HN 0.456 nan 8.250 nan 0.000 0.522 132 T N -1.477 112.908 114.554 -0.282 0.000 2.940 132 T HA 0.574 4.924 4.350 0.001 0.000 0.288 132 T C -1.069 173.420 174.700 -0.353 0.000 1.045 132 T CA -0.841 61.133 62.100 -0.210 0.000 1.018 132 T CB 1.160 70.013 68.868 -0.026 0.000 1.151 132 T HN 0.093 nan 8.240 nan 0.000 0.529 133 W N -0.446 120.902 121.300 0.080 0.000 2.799 133 W HA 0.623 5.283 4.660 0.000 0.000 0.349 133 W C -0.474 176.072 176.519 0.045 0.000 1.100 133 W CA -0.828 56.569 57.345 0.087 0.000 1.174 133 W CB 1.734 31.270 29.460 0.127 0.000 1.427 133 W HN 0.597 nan 8.180 nan 0.000 0.547 134 T N 2.097 116.833 114.554 0.302 0.000 2.786 134 T HA 0.664 5.015 4.350 0.001 0.000 0.283 134 T C -0.553 174.211 174.700 0.106 0.000 0.992 134 T CA -0.426 61.768 62.100 0.157 0.000 0.954 134 T CB 0.776 69.715 68.868 0.117 0.000 0.934 134 T HN 0.503 nan 8.240 nan 0.000 0.440 135 A N 2.142 124.973 122.820 0.018 0.000 2.276 135 A HA 0.760 5.080 4.320 0.001 0.000 0.316 135 A C 1.245 178.784 177.584 -0.075 0.000 1.229 135 A CA -0.534 51.441 52.037 -0.103 0.000 0.851 135 A CB 0.672 19.562 19.000 -0.184 0.000 1.165 135 A HN 0.949 nan 8.150 nan 0.000 0.513 136 A N 2.182 124.951 122.820 -0.084 0.000 2.016 136 A HA 0.306 4.626 4.320 0.001 0.000 0.217 136 A C 0.691 178.273 177.584 -0.004 0.000 1.162 136 A CA 1.786 53.819 52.037 -0.006 0.000 0.662 136 A CB -0.353 18.680 19.000 0.056 0.000 0.812 136 A HN 0.956 nan 8.150 nan 0.000 0.450 137 D N -4.149 116.199 120.400 -0.086 0.000 2.759 137 D HA 0.328 4.968 4.640 0.001 0.000 0.321 137 D C 0.620 176.807 176.300 -0.189 0.000 1.267 137 D CA -0.178 53.797 54.000 -0.041 0.000 0.933 137 D CB -0.388 40.449 40.800 0.062 0.000 1.431 137 D HN 0.123 nan 8.370 nan 0.000 0.504 138 F N -0.267 119.598 119.950 -0.142 0.000 2.126 138 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 138 F C 2.167 177.748 175.800 -0.365 0.000 1.096 138 F CA 1.452 59.320 58.000 -0.219 0.000 1.255 138 F CB -1.092 37.799 39.000 -0.182 0.000 0.997 138 F HN 0.357 nan 8.300 nan 0.000 0.479 139 A N 1.462 123.207 122.820 -1.791 0.000 1.851 139 A HA -0.059 4.262 4.320 0.001 0.000 0.216 139 A C 2.538 179.538 177.584 -0.973 0.000 1.195 139 A CA 2.395 53.571 52.037 -1.435 0.000 0.622 139 A CB -1.652 16.474 19.000 -1.457 0.000 0.831 139 A HN 0.638 nan 8.150 nan 0.000 0.444 140 A N -1.020 121.187 122.820 -1.022 0.000 1.948 140 A HA -0.265 4.055 4.320 0.001 0.000 0.220 140 A C 2.101 179.218 177.584 -0.779 0.000 1.177 140 A CA 1.886 53.114 52.037 -1.348 0.000 0.636 140 A CB -0.623 17.641 19.000 -1.227 0.000 0.815 140 A HN 0.690 nan 8.150 nan 0.000 0.449 141 Q N -0.654 118.813 119.800 -0.555 0.000 2.170 141 Q HA -0.098 4.243 4.340 0.001 0.000 0.203 141 Q C 1.970 177.732 176.000 -0.398 0.000 0.976 141 Q CA 1.338 56.919 55.803 -0.370 0.000 0.858 141 Q CB -0.298 28.303 28.738 -0.228 0.000 0.907 141 Q HN 0.772 nan 8.270 nan 0.000 0.433 142 I N 0.031 120.287 120.570 -0.525 0.000 2.127 142 I HA -0.302 3.868 4.170 0.001 0.000 0.241 142 I C 2.127 177.958 176.117 -0.477 0.000 1.075 142 I CA 1.346 62.332 61.300 -0.523 0.000 1.334 142 I CB -0.490 36.982 38.000 -0.879 0.000 1.040 142 I HN 0.237 nan 8.210 nan 0.000 0.405 143 T N 0.413 114.612 114.554 -0.591 0.000 2.674 143 T HA -0.213 4.137 4.350 0.001 0.000 0.265 143 T C 1.979 176.226 174.700 -0.755 0.000 1.039 143 T CA 1.322 62.994 62.100 -0.714 0.000 1.150 143 T CB -0.390 67.918 68.868 -0.934 0.000 0.864 143 T HN 0.299 nan 8.240 nan 0.000 0.427 144 R N 1.542 121.639 120.500 -0.671 0.000 2.162 144 R HA -0.264 4.077 4.340 0.001 0.000 0.245 144 R C 2.330 178.458 176.300 -0.286 0.000 1.129 144 R CA 2.243 58.041 56.100 -0.504 0.000 0.940 144 R CB -0.739 29.379 30.300 -0.303 0.000 0.875 144 R HN 0.460 nan 8.270 nan 0.000 0.437 145 N N 0.660 119.227 118.700 -0.221 0.000 2.069 145 N HA -0.237 4.503 4.740 0.001 0.000 0.191 145 N C 1.849 177.317 175.510 -0.070 0.000 1.031 145 N CA 1.865 54.849 53.050 -0.109 0.000 0.852 145 N CB -0.169 38.248 38.487 -0.117 0.000 1.018 145 N HN 0.333 nan 8.380 nan 0.000 0.423 146 K N -0.336 119.986 120.400 -0.130 0.000 2.032 146 K HA -0.152 4.168 4.320 0.001 0.000 0.209 146 K C 1.881 178.552 176.600 0.119 0.000 1.048 146 K CA 1.360 57.620 56.287 -0.045 0.000 0.927 146 K CB -0.226 32.203 32.500 -0.118 0.000 0.712 146 K HN 0.246 nan 8.250 nan 0.000 0.441 147 W N 1.787 122.973 121.300 -0.190 0.000 2.425 147 W HA -0.044 4.616 4.660 0.001 0.000 0.277 147 W C 1.723 178.265 176.519 0.038 0.000 1.231 147 W CA 0.658 57.912 57.345 -0.153 0.000 1.248 147 W CB -0.399 28.803 29.460 -0.430 0.000 1.117 147 W HN 0.296 nan 8.180 nan 0.000 0.568 148 E N -0.281 120.065 120.200 0.244 0.000 2.076 148 E HA -0.138 4.212 4.350 0.001 0.000 0.190 148 E C 2.098 178.810 176.600 0.187 0.000 0.979 148 E CA 0.710 57.276 56.400 0.276 0.000 0.807 148 E CB -0.331 29.499 29.700 0.216 0.000 0.761 148 E HN 0.121 nan 8.360 nan 0.000 0.454 149 R N 0.521 121.097 120.500 0.127 0.000 2.189 149 R HA -0.043 4.298 4.340 0.001 0.000 0.223 149 R C 1.653 178.008 176.300 0.091 0.000 1.092 149 R CA 1.056 57.208 56.100 0.088 0.000 0.989 149 R CB 0.056 30.388 30.300 0.053 0.000 0.876 149 R HN 0.106 nan 8.270 nan 0.000 0.457 150 A N -0.211 122.681 122.820 0.120 0.000 2.348 150 A HA 0.179 4.499 4.320 0.001 0.000 0.224 150 A C 0.435 178.095 177.584 0.126 0.000 1.227 150 A CA -0.096 51.997 52.037 0.093 0.000 0.885 150 A CB 0.160 19.193 19.000 0.056 0.000 0.933 150 A HN 0.390 nan 8.150 nan 0.000 0.506 151 R N -2.481 118.130 120.500 0.184 0.000 3.641 151 R HA -0.282 4.058 4.340 0.001 0.000 0.286 151 R C 0.749 177.199 176.300 0.250 0.000 1.153 151 R CA 0.940 57.160 56.100 0.199 0.000 0.775 151 R CB -2.736 27.637 30.300 0.123 0.000 1.215 151 R HN 0.787 nan 8.270 nan 0.000 0.474 152 Y N 0.466 120.834 120.300 0.114 0.000 2.102 152 Y HA -0.365 4.185 4.550 0.000 0.000 0.280 152 Y C 2.473 178.451 175.900 0.129 0.000 1.178 152 Y CA 1.624 59.736 58.100 0.020 0.000 1.146 152 Y CB -0.172 38.151 38.460 -0.229 0.000 0.968 152 Y HN 0.451 nan 8.280 nan 0.000 0.504 153 A N 0.456 123.505 122.820 0.381 0.000 1.940 153 A HA -0.337 3.984 4.320 0.001 0.000 0.221 153 A C 1.893 179.437 177.584 -0.067 0.000 1.190 153 A CA 2.333 54.386 52.037 0.026 0.000 0.647 153 A CB -0.870 18.090 19.000 -0.066 0.000 0.821 153 A HN 0.710 nan 8.150 nan 0.000 0.457 154 E N -0.858 119.353 120.200 0.018 0.000 2.110 154 E HA -0.207 4.143 4.350 0.001 0.000 0.193 154 E C 2.349 178.940 176.600 -0.015 0.000 0.988 154 E CA 1.227 57.627 56.400 0.001 0.000 0.804 154 E CB -0.180 29.540 29.700 0.034 0.000 0.745 154 E HN 0.609 nan 8.360 nan 0.000 0.458 155 R N 0.464 120.958 120.500 -0.010 0.000 2.073 155 R HA -0.093 4.248 4.340 0.001 0.000 0.234 155 R C 2.508 178.765 176.300 -0.072 0.000 1.134 155 R CA 0.969 57.057 56.100 -0.020 0.000 0.952 155 R CB -0.327 29.983 30.300 0.017 0.000 0.850 155 R HN 0.160 nan 8.270 nan 0.000 0.433 156 L N 0.214 121.321 121.223 -0.193 0.000 2.046 156 L HA -0.192 4.149 4.340 0.001 0.000 0.208 156 L C 2.812 179.645 176.870 -0.061 0.000 1.077 156 L CA 1.371 56.095 54.840 -0.193 0.000 0.747 156 L CB -0.409 41.452 42.059 -0.331 0.000 0.896 156 L HN 0.201 nan 8.230 nan 0.000 0.432 157 R N 0.279 120.727 120.500 -0.086 0.000 2.105 157 R HA -0.203 4.137 4.340 0.001 0.000 0.239 157 R C 2.292 178.585 176.300 -0.012 0.000 1.135 157 R CA 1.447 57.513 56.100 -0.057 0.000 0.967 157 R CB -0.233 30.027 30.300 -0.067 0.000 0.861 157 R HN 0.353 nan 8.270 nan 0.000 0.442 158 A N 0.203 123.029 122.820 0.010 0.000 1.883 158 A HA -0.236 4.084 4.320 0.001 0.000 0.217 158 A C 2.012 179.641 177.584 0.076 0.000 1.186 158 A CA 1.472 53.531 52.037 0.036 0.000 0.624 158 A CB -0.936 18.091 19.000 0.044 0.000 0.822 158 A HN 0.629 nan 8.150 nan 0.000 0.444 159 Y N 0.668 120.949 120.300 -0.031 0.000 2.089 159 Y HA -0.165 4.385 4.550 0.001 0.000 0.282 159 Y C 2.003 177.910 175.900 0.012 0.000 1.139 159 Y CA 1.951 60.050 58.100 -0.002 0.000 1.123 159 Y CB -0.505 37.929 38.460 -0.044 0.000 0.980 159 Y HN 0.199 nan 8.280 nan 0.000 0.493 160 L N 0.112 121.333 121.223 -0.003 0.000 2.081 160 L HA -0.245 4.095 4.340 0.001 0.000 0.212 160 L C 2.154 178.942 176.870 -0.135 0.000 1.080 160 L CA 1.995 56.765 54.840 -0.117 0.000 0.754 160 L CB -0.566 41.471 42.059 -0.038 0.000 0.893 160 L HN 0.364 nan 8.230 nan 0.000 0.433 161 E N -0.741 119.409 120.200 -0.084 0.000 2.340 161 E HA 0.016 4.367 4.350 0.001 0.000 0.194 161 E C 1.788 178.349 176.600 -0.064 0.000 0.996 161 E CA 0.519 56.881 56.400 -0.064 0.000 0.869 161 E CB 0.214 29.890 29.700 -0.040 0.000 0.835 161 E HN 0.533 nan 8.360 nan 0.000 0.493 162 G N 0.614 109.372 108.800 -0.070 0.000 2.529 162 G HA2 -0.076 3.884 3.960 0.001 0.000 0.220 162 G HA3 -0.076 3.884 3.960 0.001 0.000 0.220 162 G C 1.334 176.198 174.900 -0.060 0.000 1.976 162 G CA 0.528 45.602 45.100 -0.044 0.000 0.789 162 G HN 0.031 nan 8.290 nan 0.000 0.695 163 T N 0.701 115.244 114.554 -0.019 0.000 2.602 163 T HA -0.357 3.993 4.350 0.001 0.000 0.264 163 T C 2.274 176.972 174.700 -0.003 0.000 1.085 163 T CA 1.880 64.031 62.100 0.086 0.000 1.164 163 T CB -1.046 67.930 68.868 0.179 0.000 0.860 163 T HN 0.390 nan 8.240 nan 0.000 0.442 164 c N 1.028 119.339 118.600 -0.482 0.000 2.388 164 c HA -0.109 4.461 4.570 0.001 0.000 0.277 164 c C 2.849 176.920 174.090 -0.032 0.000 1.210 164 c CA 1.110 57.246 56.329 -0.321 0.000 1.743 164 c CB -1.340 40.863 42.510 -0.512 0.000 2.047 164 c HN 0.464 nan 8.230 nan 0.000 0.458 165 V N 0.409 120.277 119.914 -0.077 0.000 2.287 165 V HA -0.191 3.929 4.120 0.001 0.000 0.248 165 V C 2.489 178.566 176.094 -0.028 0.000 1.053 165 V CA 2.521 64.802 62.300 -0.031 0.000 1.027 165 V CB -0.863 30.931 31.823 -0.048 0.000 0.646 165 V HN 0.546 nan 8.190 nan 0.000 0.447 166 E N -0.815 119.354 120.200 -0.052 0.000 2.051 166 E HA -0.217 4.134 4.350 0.001 0.000 0.192 166 E C 1.878 178.336 176.600 -0.236 0.000 0.991 166 E CA 1.783 58.095 56.400 -0.146 0.000 0.799 166 E CB -0.332 29.263 29.700 -0.175 0.000 0.748 166 E HN 0.693 nan 8.360 nan 0.000 0.449 167 W N -0.073 121.151 121.300 -0.128 0.000 2.388 167 W HA -0.069 4.591 4.660 0.001 0.000 0.294 167 W C 2.038 178.335 176.519 -0.371 0.000 1.212 167 W CA 0.616 57.784 57.345 -0.296 0.000 1.271 167 W CB -0.481 28.903 29.460 -0.126 0.000 1.126 167 W HN 0.171 nan 8.180 nan 0.000 0.535 168 L N 0.125 121.436 121.223 0.147 0.000 2.042 168 L HA -0.214 4.127 4.340 0.001 0.000 0.210 168 L C 2.492 179.374 176.870 0.019 0.000 1.076 168 L CA 2.422 57.377 54.840 0.192 0.000 0.749 168 L CB -1.388 40.768 42.059 0.162 0.000 0.893 168 L HN -0.077 nan 8.230 nan 0.000 0.432 169 S N -0.825 114.836 115.700 -0.065 0.000 2.399 169 S HA -0.239 4.231 4.470 0.001 0.000 0.231 169 S C 2.296 176.793 174.600 -0.171 0.000 1.022 169 S CA 1.444 59.578 58.200 -0.109 0.000 0.983 169 S CB -0.357 62.771 63.200 -0.121 0.000 0.803 169 S HN 0.606 nan 8.310 nan 0.000 0.480 170 R N -1.172 119.165 120.500 -0.272 0.000 2.073 170 R HA -0.054 4.287 4.340 0.001 0.000 0.229 170 R C 1.934 178.127 176.300 -0.180 0.000 1.120 170 R CA 1.500 57.418 56.100 -0.303 0.000 0.967 170 R CB -0.470 29.524 30.300 -0.511 0.000 0.862 170 R HN 0.463 nan 8.270 nan 0.000 0.436 171 Y N 1.186 121.478 120.300 -0.014 0.000 2.181 171 Y HA -0.179 4.371 4.550 0.001 0.000 0.288 171 Y C 2.171 177.825 175.900 -0.411 0.000 1.146 171 Y CA 1.087 59.129 58.100 -0.098 0.000 1.164 171 Y CB -0.611 37.792 38.460 -0.094 0.000 0.982 171 Y HN 0.037 nan 8.280 nan 0.000 0.515 172 L N -0.480 120.637 121.223 -0.178 0.000 2.079 172 L HA -0.200 4.141 4.340 0.001 0.000 0.210 172 L C 2.536 179.219 176.870 -0.311 0.000 1.081 172 L CA 1.322 55.972 54.840 -0.316 0.000 0.752 172 L CB -0.399 41.501 42.059 -0.265 0.000 0.896 172 L HN 0.181 nan 8.230 nan 0.000 0.433 173 E N 0.345 120.415 120.200 -0.217 0.000 2.072 173 E HA -0.140 4.210 4.350 0.001 0.000 0.190 173 E C 2.350 178.846 176.600 -0.174 0.000 0.982 173 E CA 1.046 57.343 56.400 -0.172 0.000 0.803 173 E CB -0.111 29.511 29.700 -0.129 0.000 0.755 173 E HN 0.453 nan 8.360 nan 0.000 0.453 174 L N -0.507 120.624 121.223 -0.152 0.000 2.046 174 L HA -0.120 4.221 4.340 0.001 0.000 0.208 174 L C 1.963 178.697 176.870 -0.226 0.000 1.077 174 L CA 1.404 56.215 54.840 -0.049 0.000 0.747 174 L CB -0.253 41.943 42.059 0.227 0.000 0.896 174 L HN 0.112 nan 8.230 nan 0.000 0.432 175 G N -1.274 107.044 108.800 -0.803 0.000 3.820 175 G HA2 0.116 4.076 3.960 0.001 0.000 0.293 175 G HA3 0.116 4.076 3.960 0.001 0.000 0.293 175 G C 0.979 175.486 174.900 -0.655 0.000 1.152 175 G CA -0.359 44.009 45.100 -1.219 0.000 0.921 175 G HN 0.170 nan 8.290 nan 0.000 0.544 176 K N 0.679 120.851 120.400 -0.381 0.000 2.030 176 K HA -0.245 4.076 4.320 0.001 0.000 0.222 176 K C 2.067 178.560 176.600 -0.178 0.000 1.056 176 K CA 2.005 58.149 56.287 -0.237 0.000 0.957 176 K CB -0.144 32.269 32.500 -0.146 0.000 0.727 176 K HN 0.354 nan 8.250 nan 0.000 0.452 177 E N -0.411 119.711 120.200 -0.130 0.000 2.136 177 E HA -0.296 4.054 4.350 0.001 0.000 0.208 177 E C 2.281 178.837 176.600 -0.072 0.000 1.035 177 E CA 2.148 58.505 56.400 -0.071 0.000 0.838 177 E CB -0.260 29.420 29.700 -0.034 0.000 0.748 177 E HN 0.581 nan 8.360 nan 0.000 0.459 178 T N -0.737 113.749 114.554 -0.114 0.000 2.925 178 T HA 0.028 4.378 4.350 0.001 0.000 0.245 178 T C 2.047 176.664 174.700 -0.139 0.000 1.025 178 T CA 0.175 62.214 62.100 -0.102 0.000 1.149 178 T CB -0.304 68.563 68.868 -0.002 0.000 0.866 178 T HN 0.046 nan 8.240 nan 0.000 0.437 179 L N 0.623 121.715 121.223 -0.219 0.000 2.042 179 L HA 0.101 4.442 4.340 0.001 0.000 0.210 179 L C 2.192 179.042 176.870 -0.033 0.000 1.076 179 L CA 1.289 56.040 54.840 -0.149 0.000 0.749 179 L CB -0.399 41.434 42.059 -0.378 0.000 0.893 179 L HN 0.341 nan 8.230 nan 0.000 0.432 180 L N -0.117 121.057 121.223 -0.081 0.000 2.653 180 L HA 0.111 4.452 4.340 0.001 0.000 0.231 180 L C 1.145 178.064 176.870 0.082 0.000 1.153 180 L CA -0.342 54.498 54.840 -0.000 0.000 0.933 180 L CB -0.514 41.511 42.059 -0.057 0.000 1.175 180 L HN 0.304 nan 8.230 nan 0.000 0.473 181 R N -0.669 119.895 120.500 0.106 0.000 2.726 181 R HA 0.346 4.686 4.340 0.001 0.000 0.272 181 R C -0.004 176.445 176.300 0.249 0.000 1.097 181 R CA -0.344 55.839 56.100 0.139 0.000 1.198 181 R CB 0.734 31.093 30.300 0.098 0.000 1.114 181 R HN -0.097 nan 8.270 nan 0.000 0.550 182 S N 0.436 116.274 115.700 0.231 0.000 2.381 182 S HA 0.135 4.605 4.470 0.001 0.000 0.193 182 S C -1.660 173.115 174.600 0.292 0.000 1.287 182 S CA -0.821 57.534 58.200 0.259 0.000 1.199 182 S CB 0.410 63.702 63.200 0.154 0.000 1.214 182 S HN 0.590 nan 8.310 nan 0.000 0.444 183 D N 5.734 126.367 120.400 0.388 0.000 2.374 183 D HA 0.276 4.916 4.640 0.001 0.000 0.240 183 D C -2.039 174.459 176.300 0.331 0.000 1.229 183 D CA -1.347 52.839 54.000 0.309 0.000 0.895 183 D CB 1.121 42.086 40.800 0.276 0.000 1.046 183 D HN 0.335 nan 8.370 nan 0.000 0.498 184 P HA 0.131 nan 4.420 nan 0.000 0.269 184 P C -2.638 174.718 177.300 0.092 0.000 1.215 184 P CA -1.205 62.019 63.100 0.206 0.000 0.780 184 P CB 0.267 32.068 31.700 0.168 0.000 0.898 185 P HA 0.302 nan 4.420 nan 0.000 0.286 185 P C -0.462 176.903 177.300 0.108 0.000 1.261 185 P CA -0.311 62.842 63.100 0.088 0.000 0.821 185 P CB 1.229 32.873 31.700 -0.094 0.000 1.013 186 E N 0.601 120.899 120.200 0.163 0.000 2.283 186 E HA 0.540 4.890 4.350 0.001 0.000 0.278 186 E C -0.474 176.250 176.600 0.206 0.000 1.027 186 E CA -0.631 55.855 56.400 0.143 0.000 0.843 186 E CB 1.185 30.957 29.700 0.120 0.000 1.062 186 E HN 0.485 nan 8.360 nan 0.000 0.401 187 A N 3.719 126.654 122.820 0.191 0.000 2.414 187 A HA 0.620 4.940 4.320 0.001 0.000 0.306 187 A C -1.174 176.605 177.584 0.325 0.000 1.054 187 A CA -0.734 51.451 52.037 0.245 0.000 0.724 187 A CB 1.265 20.335 19.000 0.116 0.000 1.267 187 A HN 0.780 nan 8.150 nan 0.000 0.418 188 H N -0.783 118.403 119.070 0.194 0.000 3.042 188 H HA 0.665 5.222 4.556 0.001 0.000 0.346 188 H C -2.231 173.296 175.328 0.331 0.000 1.294 188 H CA -0.906 55.260 56.048 0.197 0.000 1.141 188 H CB 0.626 30.468 29.762 0.133 0.000 1.872 188 H HN 0.485 nan 8.280 nan 0.000 0.541 189 V N 1.986 122.081 119.914 0.302 0.000 2.513 189 V HA 0.509 4.629 4.120 0.001 0.000 0.299 189 V C 0.279 176.621 176.094 0.413 0.000 1.035 189 V CA -0.241 62.279 62.300 0.367 0.000 0.889 189 V CB 1.605 33.710 31.823 0.469 0.000 0.988 189 V HN 1.030 nan 8.190 nan 0.000 0.440 190 T N 2.577 117.356 114.554 0.375 0.000 2.863 190 T HA 0.758 5.108 4.350 0.001 0.000 0.285 190 T C -0.840 173.825 174.700 -0.060 0.000 1.009 190 T CA -0.620 61.630 62.100 0.251 0.000 0.989 190 T CB 1.782 70.855 68.868 0.342 0.000 1.004 190 T HN 0.472 nan 8.240 nan 0.000 0.455 191 L N 2.758 123.663 121.223 -0.530 0.000 2.309 191 L HA 0.557 4.897 4.340 0.001 0.000 0.282 191 L C -0.692 175.630 176.870 -0.913 0.000 1.036 191 L CA -0.652 53.701 54.840 -0.812 0.000 0.806 191 L CB 0.765 41.914 42.059 -1.517 0.000 1.220 191 L HN 0.778 nan 8.230 nan 0.000 0.429 192 H N 3.955 122.852 119.070 -0.288 0.000 3.108 192 H HA 0.286 4.843 4.556 0.001 0.000 0.301 192 H C -2.501 172.714 175.328 -0.188 0.000 1.139 192 H CA -1.713 54.219 56.048 -0.193 0.000 1.552 192 H CB 1.393 31.061 29.762 -0.156 0.000 1.663 192 H HN 0.396 nan 8.280 nan 0.000 0.517 193 P HA 0.058 nan 4.420 nan 0.000 0.265 193 P C 0.225 177.492 177.300 -0.055 0.000 1.193 193 P CA 0.240 63.282 63.100 -0.097 0.000 0.765 193 P CB 1.025 32.674 31.700 -0.086 0.000 0.823 194 R N 4.386 124.846 120.500 -0.066 0.000 2.758 194 R HA 0.347 4.688 4.340 0.001 0.000 0.265 194 R C -1.696 174.578 176.300 -0.043 0.000 1.016 194 R CA -1.741 54.328 56.100 -0.052 0.000 1.040 194 R CB -0.113 30.148 30.300 -0.065 0.000 1.152 194 R HN 0.275 nan 8.270 nan 0.000 0.503 195 P HA -0.085 nan 4.420 nan 0.000 0.219 195 P C 0.450 177.732 177.300 -0.030 0.000 1.150 195 P CA 0.983 64.067 63.100 -0.027 0.000 0.814 195 P CB 0.351 32.039 31.700 -0.021 0.000 0.787 196 E N -1.050 119.129 120.200 -0.035 0.000 2.114 196 E HA -0.107 4.243 4.350 0.001 0.000 0.199 196 E C 1.746 178.324 176.600 -0.036 0.000 1.008 196 E CA 2.046 58.425 56.400 -0.035 0.000 0.810 196 E CB -0.845 28.830 29.700 -0.042 0.000 0.739 196 E HN 0.320 nan 8.360 nan 0.000 0.456 197 G N -0.199 108.574 108.800 -0.044 0.000 2.624 197 G HA2 -0.181 3.779 3.960 0.001 0.000 0.190 197 G HA3 -0.181 3.779 3.960 0.001 0.000 0.190 197 G C -0.087 174.779 174.900 -0.057 0.000 1.008 197 G CA 0.060 45.134 45.100 -0.043 0.000 0.731 197 G HN 0.392 nan 8.290 nan 0.000 0.478 198 D N -0.011 120.347 120.400 -0.071 0.000 2.507 198 D HA 0.711 5.351 4.640 0.001 0.000 0.280 198 D C 0.153 176.379 176.300 -0.125 0.000 1.219 198 D CA -0.433 53.510 54.000 -0.096 0.000 1.085 198 D CB 1.281 42.020 40.800 -0.101 0.000 1.134 198 D HN 0.709 nan 8.370 nan 0.000 0.583 199 V N -1.659 118.150 119.914 -0.174 0.000 2.962 199 V HA 0.509 4.629 4.120 0.001 0.000 0.313 199 V C -1.063 174.877 176.094 -0.256 0.000 1.099 199 V CA -0.519 61.653 62.300 -0.214 0.000 0.971 199 V CB 2.185 33.844 31.823 -0.274 0.000 1.028 199 V HN 0.695 nan 8.190 nan 0.000 0.430 200 T N 6.901 121.322 114.554 -0.223 0.000 2.749 200 T HA 0.525 4.875 4.350 0.001 0.000 0.287 200 T C -0.649 173.889 174.700 -0.269 0.000 0.970 200 T CA -0.095 61.862 62.100 -0.240 0.000 0.980 200 T CB 0.792 69.562 68.868 -0.162 0.000 0.924 200 T HN 0.377 nan 8.240 nan 0.000 0.456 201 L N 4.086 125.061 121.223 -0.414 0.000 2.257 201 L HA 0.523 4.863 4.340 0.001 0.000 0.290 201 L C 0.250 176.988 176.870 -0.221 0.000 1.044 201 L CA -0.259 54.345 54.840 -0.392 0.000 0.810 201 L CB 0.919 42.533 42.059 -0.740 0.000 1.193 201 L HN 0.465 nan 8.230 nan 0.000 0.425 202 R N 2.956 123.491 120.500 0.058 0.000 2.387 202 R HA 0.494 4.835 4.340 0.001 0.000 0.314 202 R C -1.174 175.277 176.300 0.253 0.000 0.958 202 R CA -0.298 55.816 56.100 0.024 0.000 0.846 202 R CB 1.161 31.287 30.300 -0.289 0.000 1.147 202 R HN 0.697 nan 8.270 nan 0.000 0.447 203 c N 6.698 125.475 118.600 0.294 0.000 2.273 203 c HA 0.611 5.181 4.570 0.001 0.000 0.328 203 c C -1.188 172.886 174.090 -0.026 0.000 1.275 203 c CA -0.629 55.784 56.329 0.141 0.000 1.704 203 c CB -0.679 41.753 42.510 -0.130 0.000 2.326 203 c HN 0.877 nan 8.230 nan 0.000 0.517 204 W N 4.235 125.540 121.300 0.009 0.000 2.606 204 W HA 0.635 5.295 4.660 0.000 0.000 0.332 204 W C -0.113 176.492 176.519 0.144 0.000 1.052 204 W CA -0.539 56.861 57.345 0.092 0.000 1.223 204 W CB 1.405 30.834 29.460 -0.052 0.000 1.383 204 W HN 0.904 nan 8.180 nan 0.000 0.524 205 A N 3.751 126.831 122.820 0.432 0.000 2.311 205 A HA 0.836 5.156 4.320 0.001 0.000 0.306 205 A C -1.583 176.356 177.584 0.592 0.000 1.189 205 A CA -0.511 51.739 52.037 0.354 0.000 0.791 205 A CB 0.358 19.407 19.000 0.082 0.000 1.172 205 A HN 0.549 nan 8.150 nan 0.000 0.481 206 L N 1.099 122.619 121.223 0.494 0.000 2.341 206 L HA 0.782 5.123 4.340 0.001 0.000 0.267 206 L C 1.115 178.153 176.870 0.280 0.000 1.009 206 L CA 0.579 55.649 54.840 0.384 0.000 0.819 206 L CB 1.701 43.931 42.059 0.285 0.000 1.323 206 L HN 1.284 nan 8.230 nan 0.000 0.425 207 G N 1.635 110.485 108.800 0.083 0.000 2.371 207 G HA2 -0.276 3.685 3.960 0.001 0.000 0.299 207 G HA3 -0.276 3.685 3.960 0.001 0.000 0.299 207 G C -0.316 174.632 174.900 0.080 0.000 1.014 207 G CA 0.765 45.871 45.100 0.009 0.000 1.097 207 G HN 0.569 nan 8.290 nan 0.000 0.512 208 F N -1.542 118.459 119.950 0.085 0.000 2.523 208 F HA 0.889 5.417 4.527 0.000 0.000 0.329 208 F C -0.356 175.622 175.800 0.297 0.000 1.061 208 F CA -2.919 55.100 58.000 0.033 0.000 0.967 208 F CB 1.493 40.298 39.000 -0.325 0.000 1.218 208 F HN 0.194 nan 8.300 nan 0.000 0.480 209 Y N 2.653 123.239 120.300 0.477 0.000 2.436 209 Y HA 0.450 5.000 4.550 0.000 0.000 0.327 209 Y C -2.892 173.336 175.900 0.547 0.000 1.138 209 Y CA -2.267 56.135 58.100 0.503 0.000 1.042 209 Y CB 2.244 40.868 38.460 0.274 0.000 1.302 209 Y HN 0.543 nan 8.280 nan 0.000 0.439 210 P HA 0.105 nan 4.420 nan 0.000 0.280 210 P C -0.103 177.280 177.300 0.138 0.000 1.278 210 P CA 0.648 63.398 63.100 -0.584 0.000 0.787 210 P CB 0.786 32.237 31.700 -0.414 0.000 1.163 211 A N -0.973 121.818 122.820 -0.047 0.000 2.119 211 A HA -0.041 4.279 4.320 0.001 0.000 0.216 211 A C 0.921 178.549 177.584 0.073 0.000 1.152 211 A CA 0.783 52.750 52.037 -0.116 0.000 0.708 211 A CB -1.118 17.321 19.000 -0.935 0.000 0.805 211 A HN 0.521 nan 8.150 nan 0.000 0.460 212 D N -0.182 120.225 120.400 0.012 0.000 2.383 212 D HA 0.451 5.091 4.640 0.001 0.000 0.252 212 D C -0.502 175.823 176.300 0.042 0.000 1.166 212 D CA 0.610 54.602 54.000 -0.013 0.000 0.879 212 D CB 0.272 41.031 40.800 -0.068 0.000 1.164 212 D HN 0.293 nan 8.370 nan 0.000 0.462 213 I N 1.712 122.262 120.570 -0.033 0.000 2.984 213 I HA 0.333 4.503 4.170 0.001 0.000 0.303 213 I C -1.328 174.724 176.117 -0.109 0.000 1.381 213 I CA -0.444 60.792 61.300 -0.107 0.000 0.988 213 I CB 2.340 40.084 38.000 -0.425 0.000 1.307 213 I HN 0.217 nan 8.210 nan 0.000 0.460 214 T N 6.012 120.500 114.554 -0.110 0.000 2.937 214 T HA 0.542 4.892 4.350 0.001 0.000 0.297 214 T C -0.960 173.682 174.700 -0.098 0.000 0.991 214 T CA -0.354 61.693 62.100 -0.087 0.000 0.990 214 T CB 1.120 69.951 68.868 -0.062 0.000 0.991 214 T HN 0.255 nan 8.240 nan 0.000 0.440 215 L N 3.330 124.499 121.223 -0.089 0.000 2.313 215 L HA 0.670 5.011 4.340 0.001 0.000 0.283 215 L C -0.144 176.685 176.870 -0.068 0.000 1.013 215 L CA -0.658 54.120 54.840 -0.103 0.000 0.816 215 L CB 1.812 43.816 42.059 -0.090 0.000 1.236 215 L HN 0.591 nan 8.230 nan 0.000 0.419 216 T N 0.756 115.250 114.554 -0.101 0.000 3.031 216 T HA 0.263 4.613 4.350 0.001 0.000 0.305 216 T C -0.868 173.812 174.700 -0.033 0.000 0.985 216 T CA -0.571 61.516 62.100 -0.021 0.000 1.008 216 T CB 0.655 69.521 68.868 -0.002 0.000 1.005 216 T HN 0.293 nan 8.240 nan 0.000 0.444 217 W N 2.587 123.919 121.300 0.053 0.000 2.170 217 W HA 0.439 5.099 4.660 0.000 0.000 0.336 217 W C 0.681 177.254 176.519 0.090 0.000 1.283 217 W CA -0.129 57.268 57.345 0.085 0.000 1.224 217 W CB 0.638 30.156 29.460 0.098 0.000 1.132 217 W HN 0.465 nan 8.180 nan 0.000 0.571 218 Q N 2.498 122.540 119.800 0.403 0.000 2.345 218 Q HA 0.459 4.800 4.340 0.001 0.000 0.275 218 Q C -1.631 174.487 176.000 0.196 0.000 1.063 218 Q CA -1.396 54.548 55.803 0.234 0.000 0.819 218 Q CB 2.585 31.391 28.738 0.113 0.000 1.356 218 Q HN 0.327 nan 8.270 nan 0.000 0.418 219 L N 2.942 124.194 121.223 0.048 0.000 2.356 219 L HA 0.349 4.690 4.340 0.001 0.000 0.264 219 L C -0.189 176.610 176.870 -0.118 0.000 1.029 219 L CA 0.475 55.205 54.840 -0.183 0.000 0.897 219 L CB 0.232 42.122 42.059 -0.281 0.000 1.256 219 L HN 0.897 nan 8.230 nan 0.000 0.444 220 N N 3.680 122.327 118.700 -0.088 0.000 2.754 220 N HA -0.213 4.528 4.740 0.001 0.000 0.248 220 N C 0.950 176.447 175.510 -0.022 0.000 1.093 220 N CA 0.686 53.705 53.050 -0.052 0.000 0.699 220 N CB -0.702 37.744 38.487 -0.069 0.000 1.016 220 N HN 1.222 nan 8.380 nan 0.000 0.552 221 G N -0.540 108.258 108.800 -0.003 0.000 2.284 221 G HA2 -0.310 3.651 3.960 0.001 0.000 0.230 221 G HA3 -0.310 3.651 3.960 0.001 0.000 0.230 221 G C -0.214 174.696 174.900 0.017 0.000 1.021 221 G CA 0.344 45.449 45.100 0.008 0.000 0.619 221 G HN 0.585 nan 8.290 nan 0.000 0.510 222 E N 1.611 121.819 120.200 0.013 0.000 2.493 222 E HA 0.283 4.633 4.350 0.001 0.000 0.255 222 E C -0.737 175.897 176.600 0.058 0.000 0.999 222 E CA 0.123 56.539 56.400 0.026 0.000 0.934 222 E CB 0.400 30.108 29.700 0.014 0.000 0.940 222 E HN 0.290 nan 8.360 nan 0.000 0.473 223 D N 3.451 123.883 120.400 0.053 0.000 2.435 223 D HA 0.030 4.671 4.640 0.001 0.000 0.230 223 D C -0.066 176.285 176.300 0.084 0.000 1.215 223 D CA -0.174 53.867 54.000 0.069 0.000 0.947 223 D CB 0.385 41.212 40.800 0.044 0.000 1.048 223 D HN 0.209 nan 8.370 nan 0.000 0.512 224 L N 3.033 124.334 121.223 0.129 0.000 2.873 224 L HA 0.036 4.376 4.340 0.001 0.000 0.252 224 L C 1.733 178.674 176.870 0.118 0.000 1.266 224 L CA 0.519 55.436 54.840 0.129 0.000 1.111 224 L CB -1.501 40.663 42.059 0.176 0.000 1.440 224 L HN 0.353 nan 8.230 nan 0.000 0.427 225 T N -1.175 113.435 114.554 0.093 0.000 2.674 225 T HA -0.187 4.163 4.350 0.001 0.000 0.265 225 T C 1.864 176.595 174.700 0.053 0.000 1.039 225 T CA 1.085 63.230 62.100 0.075 0.000 1.150 225 T CB 0.091 68.988 68.868 0.050 0.000 0.864 225 T HN 0.347 nan 8.240 nan 0.000 0.427 226 Q N 1.370 121.194 119.800 0.040 0.000 2.133 226 Q HA -0.143 4.198 4.340 0.001 0.000 0.208 226 Q C 0.565 176.579 176.000 0.024 0.000 0.991 226 Q CA 1.335 57.154 55.803 0.026 0.000 0.867 226 Q CB -0.349 28.403 28.738 0.022 0.000 0.911 226 Q HN 0.725 nan 8.270 nan 0.000 0.417 227 D N -0.892 119.527 120.400 0.031 0.000 2.683 227 D HA 0.294 4.934 4.640 0.001 0.000 0.309 227 D C -0.052 176.261 176.300 0.021 0.000 1.238 227 D CA -0.030 53.982 54.000 0.020 0.000 0.936 227 D CB 0.027 40.836 40.800 0.015 0.000 1.001 227 D HN 0.081 nan 8.370 nan 0.000 0.505 228 M N 0.136 119.755 119.600 0.031 0.000 2.622 228 M HA 0.350 4.830 4.480 0.001 0.000 0.276 228 M C -1.985 174.343 176.300 0.048 0.000 1.265 228 M CA -0.573 54.755 55.300 0.047 0.000 0.850 228 M CB 3.529 36.199 32.600 0.117 0.000 1.720 228 M HN 0.001 nan 8.290 nan 0.000 0.465 229 E N 3.107 123.353 120.200 0.077 0.000 2.155 229 E HA 0.555 4.905 4.350 0.001 0.000 0.264 229 E C -2.076 174.569 176.600 0.076 0.000 0.886 229 E CA -0.458 55.990 56.400 0.081 0.000 0.752 229 E CB 1.457 31.235 29.700 0.129 0.000 1.133 229 E HN 0.686 nan 8.360 nan 0.000 0.414 230 L N 3.653 124.837 121.223 -0.065 0.000 2.330 230 L HA 0.594 4.935 4.340 0.001 0.000 0.271 230 L C -0.378 176.246 176.870 -0.410 0.000 1.013 230 L CA -1.025 53.696 54.840 -0.198 0.000 0.816 230 L CB 1.997 43.987 42.059 -0.115 0.000 1.287 230 L HN 0.347 nan 8.230 nan 0.000 0.435 231 V N 1.405 120.937 119.914 -0.636 0.000 2.815 231 V HA 0.307 4.427 4.120 0.001 0.000 0.314 231 V C -0.212 175.659 176.094 -0.372 0.000 1.064 231 V CA -0.534 61.372 62.300 -0.657 0.000 0.952 231 V CB 2.136 33.226 31.823 -1.222 0.000 1.020 231 V HN 0.816 nan 8.190 nan 0.000 0.439 232 E N 2.294 122.341 120.200 -0.255 0.000 2.415 232 E HA 0.089 4.439 4.350 0.001 0.000 0.263 232 E C -0.298 176.232 176.600 -0.116 0.000 0.995 232 E CA -0.140 56.169 56.400 -0.151 0.000 0.915 232 E CB 0.607 30.244 29.700 -0.106 0.000 0.951 232 E HN 0.804 nan 8.360 nan 0.000 0.449 233 T N 5.160 119.674 114.554 -0.068 0.000 2.933 233 T HA 0.017 4.367 4.350 0.001 0.000 0.306 233 T C 0.209 174.931 174.700 0.038 0.000 1.045 233 T CA 0.368 62.478 62.100 0.017 0.000 1.143 233 T CB 0.155 69.027 68.868 0.007 0.000 1.003 233 T HN 0.463 nan 8.240 nan 0.000 0.540 234 R N 3.262 123.840 120.500 0.130 0.000 2.795 234 R HA 0.580 4.920 4.340 0.001 0.000 0.275 234 R C -3.272 173.207 176.300 0.298 0.000 0.981 234 R CA -2.473 53.729 56.100 0.169 0.000 0.917 234 R CB 1.560 31.919 30.300 0.098 0.000 1.202 234 R HN 0.274 nan 8.270 nan 0.000 0.469 235 P HA 0.109 nan 4.420 nan 0.000 0.287 235 P C 0.033 177.311 177.300 -0.038 0.000 1.281 235 P CA -0.127 63.016 63.100 0.071 0.000 0.781 235 P CB 1.756 33.514 31.700 0.097 0.000 0.903 236 A N 3.897 126.630 122.820 -0.145 0.000 1.969 236 A HA 0.188 4.508 4.320 0.001 0.000 0.218 236 A C 1.684 179.218 177.584 -0.084 0.000 1.169 236 A CA 1.626 53.611 52.037 -0.087 0.000 0.635 236 A CB -1.343 17.586 19.000 -0.118 0.000 0.810 236 A HN 0.685 nan 8.150 nan 0.000 0.445 237 G N -0.565 108.155 108.800 -0.135 0.000 2.163 237 G HA2 -0.200 3.760 3.960 0.001 0.000 0.213 237 G HA3 -0.200 3.760 3.960 0.001 0.000 0.213 237 G C 0.154 174.989 174.900 -0.109 0.000 0.991 237 G CA 0.834 45.875 45.100 -0.100 0.000 0.653 237 G HN 0.886 nan 8.290 nan 0.000 0.518 238 D N -0.781 119.534 120.400 -0.142 0.000 2.513 238 D HA 0.448 5.088 4.640 0.001 0.000 0.222 238 D C 1.586 177.792 176.300 -0.157 0.000 1.210 238 D CA 0.648 54.575 54.000 -0.121 0.000 0.825 238 D CB -0.176 40.567 40.800 -0.094 0.000 1.037 238 D HN 1.490 nan 8.370 nan 0.000 0.506 239 G N 0.323 108.986 108.800 -0.228 0.000 2.284 239 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 239 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 239 G C 0.572 175.236 174.900 -0.393 0.000 1.009 239 G CA 0.256 45.195 45.100 -0.268 0.000 0.625 239 G HN 0.791 nan 8.290 nan 0.000 0.501 240 T N -1.064 113.258 114.554 -0.387 0.000 2.849 240 T HA 0.784 5.134 4.350 0.001 0.000 0.276 240 T C -0.072 174.141 174.700 -0.812 0.000 0.971 240 T CA -0.481 61.377 62.100 -0.404 0.000 0.949 240 T CB 1.934 70.680 68.868 -0.204 0.000 1.093 240 T HN 0.417 nan 8.240 nan 0.000 0.545 241 F N -0.380 119.276 119.950 -0.490 0.000 2.631 241 F HA 0.625 5.153 4.527 0.000 0.000 0.328 241 F C 0.332 175.517 175.800 -1.026 0.000 1.067 241 F CA -0.918 56.665 58.000 -0.695 0.000 0.969 241 F CB 2.294 40.879 39.000 -0.692 0.000 1.332 241 F HN 0.640 nan 8.300 nan 0.000 0.490 242 Q N 0.655 120.329 119.800 -0.210 0.000 2.501 242 Q HA 0.685 5.026 4.340 0.001 0.000 0.288 242 Q C -1.583 174.660 176.000 0.404 0.000 1.051 242 Q CA -1.372 54.537 55.803 0.177 0.000 0.788 242 Q CB 3.897 32.777 28.738 0.237 0.000 1.469 242 Q HN 0.539 nan 8.270 nan 0.000 0.416 243 K N 0.909 121.586 120.400 0.461 0.000 2.675 243 K HA 0.360 4.680 4.320 0.001 0.000 0.280 243 K C -2.104 174.613 176.600 0.195 0.000 0.993 243 K CA -0.539 55.878 56.287 0.217 0.000 0.863 243 K CB 1.715 34.343 32.500 0.214 0.000 1.438 243 K HN 0.794 nan 8.250 nan 0.000 0.389 244 W N 1.109 122.345 121.300 -0.107 0.000 3.062 244 W HA 0.837 5.497 4.660 -0.000 0.000 0.336 244 W C -1.903 174.507 176.519 -0.182 0.000 1.224 244 W CA -1.060 56.114 57.345 -0.286 0.000 1.159 244 W CB 1.472 30.428 29.460 -0.840 0.000 1.454 244 W HN 0.706 nan 8.180 nan 0.000 0.569 245 A N 1.927 125.018 122.820 0.452 0.000 2.486 245 A HA 0.769 5.089 4.320 0.001 0.000 0.300 245 A C -0.839 177.150 177.584 0.676 0.000 1.048 245 A CA -0.400 51.926 52.037 0.482 0.000 0.696 245 A CB 1.736 20.910 19.000 0.289 0.000 1.278 245 A HN 1.011 nan 8.150 nan 0.000 0.405 246 S N 0.013 116.000 115.700 0.478 0.000 2.627 246 S HA 0.892 5.363 4.470 0.001 0.000 0.283 246 S C -0.577 173.882 174.600 -0.235 0.000 1.127 246 S CA -0.100 58.145 58.200 0.074 0.000 0.863 246 S CB 1.344 64.505 63.200 -0.065 0.000 1.121 246 S HN 2.154 nan 8.310 nan 0.000 0.479 247 V N -1.428 118.118 119.914 -0.614 0.000 3.049 247 V HA 0.852 4.972 4.120 0.001 0.000 0.309 247 V C -0.870 174.921 176.094 -0.504 0.000 1.148 247 V CA -0.941 61.033 62.300 -0.544 0.000 0.990 247 V CB 1.357 32.751 31.823 -0.715 0.000 1.039 247 V HN 0.836 nan 8.190 nan 0.000 0.430 248 V N 2.979 122.682 119.914 -0.352 0.000 2.407 248 V HA 0.671 4.791 4.120 0.001 0.000 0.278 248 V C -0.025 175.853 176.094 -0.359 0.000 1.037 248 V CA -0.235 61.880 62.300 -0.308 0.000 0.900 248 V CB 1.353 33.063 31.823 -0.189 0.000 0.983 248 V HN 0.780 nan 8.190 nan 0.000 0.459 249 V N 6.857 126.525 119.914 -0.410 0.000 2.914 249 V HA 0.509 4.630 4.120 0.001 0.000 0.314 249 V C -2.513 173.438 176.094 -0.238 0.000 1.084 249 V CA -2.187 59.858 62.300 -0.426 0.000 0.963 249 V CB 2.741 34.094 31.823 -0.784 0.000 1.025 249 V HN 0.692 nan 8.190 nan 0.000 0.432 250 P HA 0.307 nan 4.420 nan 0.000 0.278 250 P C -0.615 176.644 177.300 -0.068 0.000 1.238 250 P CA -0.341 62.715 63.100 -0.073 0.000 0.794 250 P CB 0.495 32.185 31.700 -0.017 0.000 0.955 251 L N 2.155 123.340 121.223 -0.063 0.000 2.499 251 L HA 0.221 4.561 4.340 0.001 0.000 0.273 251 L C 1.688 178.555 176.870 -0.005 0.000 1.195 251 L CA 1.123 55.933 54.840 -0.050 0.000 0.882 251 L CB -0.662 41.370 42.059 -0.045 0.000 1.133 251 L HN 0.815 nan 8.230 nan 0.000 0.483 252 G N 2.110 110.922 108.800 0.021 0.000 2.238 252 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 252 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 252 G C 0.883 175.832 174.900 0.082 0.000 0.996 252 G CA -0.282 44.849 45.100 0.052 0.000 0.632 252 G HN 0.537 nan 8.290 nan 0.000 0.503 253 K N 0.529 120.985 120.400 0.095 0.000 2.358 253 K HA 0.292 4.612 4.320 0.001 0.000 0.200 253 K C 1.721 178.485 176.600 0.274 0.000 1.030 253 K CA 0.680 57.076 56.287 0.182 0.000 1.097 253 K CB 0.540 33.182 32.500 0.237 0.000 0.862 253 K HN 0.444 nan 8.250 nan 0.000 0.534 254 E N 1.671 121.966 120.200 0.159 0.000 2.086 254 E HA -0.206 4.144 4.350 0.001 0.000 0.200 254 E C 1.565 178.385 176.600 0.366 0.000 1.012 254 E CA 1.435 57.937 56.400 0.169 0.000 0.812 254 E CB -0.177 29.564 29.700 0.069 0.000 0.743 254 E HN 0.282 nan 8.360 nan 0.000 0.453 255 Q N 0.116 120.116 119.800 0.333 0.000 2.541 255 Q HA -0.046 4.295 4.340 0.001 0.000 0.215 255 Q C 0.891 177.033 176.000 0.237 0.000 0.977 255 Q CA 0.599 56.576 55.803 0.290 0.000 0.934 255 Q CB -0.304 28.556 28.738 0.205 0.000 0.988 255 Q HN 0.479 nan 8.270 nan 0.000 0.521 256 N N -0.618 118.233 118.700 0.251 0.000 2.412 256 N HA -0.016 4.725 4.740 0.001 0.000 0.184 256 N C -0.678 174.788 175.510 -0.073 0.000 1.101 256 N CA 0.024 53.094 53.050 0.032 0.000 0.881 256 N CB 0.359 38.766 38.487 -0.134 0.000 0.969 256 N HN 0.110 nan 8.380 nan 0.000 0.459 257 Y N 0.208 120.620 120.300 0.186 0.000 2.409 257 Y HA 0.386 4.937 4.550 0.001 0.000 0.339 257 Y C 0.158 176.297 175.900 0.399 0.000 1.033 257 Y CA -0.802 57.473 58.100 0.293 0.000 1.094 257 Y CB 1.710 40.332 38.460 0.270 0.000 1.210 257 Y HN -0.282 nan 8.280 nan 0.000 0.456 258 T N 1.926 116.757 114.554 0.462 0.000 2.841 258 T HA 0.303 4.654 4.350 0.001 0.000 0.283 258 T C -1.161 173.515 174.700 -0.039 0.000 1.000 258 T CA -0.576 61.647 62.100 0.205 0.000 0.977 258 T CB 1.141 70.067 68.868 0.097 0.000 0.979 258 T HN 0.782 nan 8.240 nan 0.000 0.446 259 c N 4.294 122.642 118.600 -0.421 0.000 2.273 259 c HA 0.617 5.187 4.570 0.001 0.000 0.328 259 c C 0.478 174.361 174.090 -0.345 0.000 1.275 259 c CA -0.754 55.116 56.329 -0.765 0.000 1.704 259 c CB -0.656 41.141 42.510 -1.188 0.000 2.326 259 c HN 0.929 nan 8.230 nan 0.000 0.517 260 R N 5.120 125.468 120.500 -0.253 0.000 2.215 260 R HA 0.597 4.937 4.340 0.001 0.000 0.336 260 R C -1.230 174.987 176.300 -0.139 0.000 0.996 260 R CA -0.283 55.734 56.100 -0.139 0.000 0.847 260 R CB 0.797 31.049 30.300 -0.079 0.000 1.127 260 R HN 0.704 nan 8.270 nan 0.000 0.465 261 V N 4.536 124.383 119.914 -0.112 0.000 2.370 261 V HA 0.318 4.439 4.120 0.001 0.000 0.283 261 V C -0.308 175.747 176.094 -0.066 0.000 1.023 261 V CA -0.637 61.600 62.300 -0.104 0.000 0.857 261 V CB 1.533 33.298 31.823 -0.097 0.000 0.985 261 V HN 0.790 nan 8.190 nan 0.000 0.443 262 E N 3.077 123.238 120.200 -0.066 0.000 2.187 262 E HA 0.700 5.051 4.350 0.001 0.000 0.268 262 E C -1.171 175.436 176.600 0.011 0.000 0.896 262 E CA -0.665 55.718 56.400 -0.029 0.000 0.766 262 E CB 2.312 31.988 29.700 -0.040 0.000 1.142 262 E HN 0.842 nan 8.360 nan 0.000 0.408 263 H N 0.539 119.554 119.070 -0.092 0.000 3.068 263 H HA 0.097 4.653 4.556 0.000 0.000 0.342 263 H C 0.297 175.604 175.328 -0.035 0.000 1.284 263 H CA -0.457 55.538 56.048 -0.088 0.000 1.181 263 H CB 1.477 31.168 29.762 -0.118 0.000 1.898 263 H HN 0.555 nan 8.280 nan 0.000 0.540 264 E N 2.232 122.046 120.200 -0.643 0.000 2.065 264 E HA -0.171 4.179 4.350 0.001 0.000 0.201 264 E C 1.587 178.087 176.600 -0.165 0.000 1.016 264 E CA 1.794 57.952 56.400 -0.403 0.000 0.818 264 E CB -0.474 28.938 29.700 -0.480 0.000 0.749 264 E HN 0.807 nan 8.360 nan 0.000 0.453 265 G N 0.424 109.199 108.800 -0.041 0.000 2.625 265 G HA2 -0.048 3.912 3.960 0.001 0.000 0.214 265 G HA3 -0.048 3.912 3.960 0.001 0.000 0.214 265 G C 0.591 175.595 174.900 0.174 0.000 1.132 265 G CA -0.071 45.145 45.100 0.195 0.000 0.782 265 G HN 0.093 nan 8.290 nan 0.000 0.538 266 L N 1.648 122.962 121.223 0.152 0.000 2.257 266 L HA 0.230 4.570 4.340 0.001 0.000 0.290 266 L C -0.733 176.166 176.870 0.047 0.000 1.044 266 L CA -1.767 53.131 54.840 0.097 0.000 0.810 266 L CB 1.921 44.035 42.059 0.092 0.000 1.193 266 L HN -0.007 nan 8.230 nan 0.000 0.425 267 P HA -0.143 nan 4.420 nan 0.000 0.215 267 P C -0.256 177.052 177.300 0.014 0.000 1.157 267 P CA 1.337 64.451 63.100 0.022 0.000 0.868 267 P CB 0.187 31.901 31.700 0.023 0.000 0.788 268 K N -0.662 119.748 120.400 0.016 0.000 2.375 268 K HA 0.634 4.954 4.320 0.001 0.000 0.249 268 K C -3.103 173.502 176.600 0.009 0.000 0.942 268 K CA -2.754 53.538 56.287 0.008 0.000 0.806 268 K CB 1.290 33.794 32.500 0.007 0.000 1.227 268 K HN -0.255 nan 8.250 nan 0.000 0.430 269 P HA 0.031 nan 4.420 nan 0.000 0.267 269 P C -0.592 176.703 177.300 -0.009 0.000 1.205 269 P CA -0.078 63.018 63.100 -0.008 0.000 0.765 269 P CB 0.433 32.123 31.700 -0.017 0.000 0.828 270 L N 1.994 123.209 121.223 -0.013 0.000 2.439 270 L HA 0.352 4.693 4.340 0.001 0.000 0.261 270 L C 0.377 177.229 176.870 -0.031 0.000 1.153 270 L CA 0.133 54.965 54.840 -0.012 0.000 0.808 270 L CB 0.625 42.681 42.059 -0.004 0.000 1.126 270 L HN 0.360 nan 8.230 nan 0.000 0.460 271 S N 1.209 116.896 115.700 -0.022 0.000 2.779 271 S HA 0.473 4.943 4.470 0.001 0.000 0.293 271 S C -0.876 173.716 174.600 -0.015 0.000 1.150 271 S CA -0.750 57.431 58.200 -0.032 0.000 1.057 271 S CB 1.873 65.066 63.200 -0.011 0.000 1.021 271 S HN 0.425 nan 8.310 nan 0.000 0.485 272 Q N 1.563 121.339 119.800 -0.040 0.000 2.351 272 Q HA 0.699 5.039 4.340 0.001 0.000 0.273 272 Q C -0.510 175.523 176.000 0.054 0.000 1.077 272 Q CA -0.499 55.312 55.803 0.014 0.000 0.843 272 Q CB 1.495 30.252 28.738 0.032 0.000 1.367 272 Q HN 0.603 nan 8.270 nan 0.000 0.449 273 R N -0.069 120.517 120.500 0.144 0.000 2.764 273 R HA 0.335 4.675 4.340 0.001 0.000 0.270 273 R C -1.100 175.394 176.300 0.323 0.000 1.014 273 R CA -0.891 55.368 56.100 0.264 0.000 0.904 273 R CB 1.399 31.835 30.300 0.226 0.000 1.236 273 R HN 0.729 nan 8.270 nan 0.000 0.466 274 W N 2.773 124.189 121.300 0.193 0.000 2.209 274 W HA 0.015 4.676 4.660 0.001 0.000 0.344 274 W C -0.924 175.655 176.519 0.099 0.000 1.285 274 W CA 0.892 58.323 57.345 0.142 0.000 1.267 274 W CB 0.715 30.247 29.460 0.121 0.000 1.167 274 W HN 0.600 nan 8.180 nan 0.000 0.574 275 E N 0.000 119.726 120.200 -0.790 0.000 2.725 275 E HA 0.000 4.350 4.350 0.001 0.000 0.291 275 E CA 0.000 55.931 56.400 -0.781 0.000 0.976 275 E CB 0.000 29.512 29.700 -0.313 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440