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 1kjm_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 SQRWEPL 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 0.000 174.796 174.900 -0.173 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 2 S N -0.050 115.437 115.700 -0.355 0.000 2.562 2 S HA 0.694 5.163 4.470 -0.001 0.000 0.274 2 S C -1.424 172.849 174.600 -0.546 0.000 1.160 2 S CA -0.616 57.402 58.200 -0.304 0.000 0.933 2 S CB 1.101 64.204 63.200 -0.161 0.000 1.100 2 S HN 0.274 nan 8.310 nan 0.000 0.468 3 H N 1.121 120.211 119.070 0.033 0.000 2.908 3 H HA 0.834 5.390 4.556 -0.001 0.000 0.350 3 H C -0.402 174.973 175.328 0.080 0.000 1.217 3 H CA -0.454 55.624 56.048 0.050 0.000 1.168 3 H CB 1.709 31.494 29.762 0.039 0.000 1.891 3 H HN 0.823 nan 8.280 nan 0.000 0.566 4 S N 0.562 116.414 115.700 0.253 0.000 2.565 4 S HA 0.482 4.951 4.470 -0.001 0.000 0.269 4 S C -1.926 172.813 174.600 0.233 0.000 1.153 4 S CA -0.879 57.453 58.200 0.220 0.000 0.835 4 S CB 2.079 65.417 63.200 0.230 0.000 1.122 4 S HN 0.400 nan 8.310 nan 0.000 0.462 5 L N 1.438 122.795 121.223 0.223 0.000 2.356 5 L HA 0.805 5.144 4.340 -0.001 0.000 0.277 5 L C -0.789 176.194 176.870 0.188 0.000 0.996 5 L CA -0.225 54.756 54.840 0.236 0.000 0.822 5 L CB 1.556 43.784 42.059 0.281 0.000 1.256 5 L HN 0.934 nan 8.230 nan 0.000 0.413 6 R N 3.943 124.540 120.500 0.161 0.000 2.725 6 R HA 0.567 4.907 4.340 -0.001 0.000 0.277 6 R C -1.807 174.448 176.300 -0.075 0.000 0.987 6 R CA -0.767 55.413 56.100 0.132 0.000 0.901 6 R CB 2.164 32.709 30.300 0.408 0.000 1.207 6 R HN 0.481 nan 8.270 nan 0.000 0.463 7 Y N 1.114 121.283 120.300 -0.218 0.000 2.376 7 Y HA 0.440 4.990 4.550 -0.000 0.000 0.340 7 Y C -0.701 174.987 175.900 -0.353 0.000 0.965 7 Y CA -0.580 57.316 58.100 -0.341 0.000 1.078 7 Y CB 1.576 39.505 38.460 -0.886 0.000 1.193 7 Y HN 0.413 nan 8.280 nan 0.000 0.452 8 F N 3.717 123.595 119.950 -0.121 0.000 2.467 8 F HA 0.499 5.026 4.527 0.000 0.000 0.336 8 F C -0.960 174.858 175.800 0.030 0.000 1.123 8 F CA -1.030 56.931 58.000 -0.066 0.000 0.964 8 F CB 1.102 40.172 39.000 0.117 0.000 1.136 8 F HN 0.320 nan 8.300 nan 0.000 0.447 9 Y N 0.872 121.211 120.300 0.065 0.000 2.468 9 Y HA 0.672 5.221 4.550 -0.001 0.000 0.342 9 Y C 0.057 175.938 175.900 -0.032 0.000 1.021 9 Y CA -1.922 56.087 58.100 -0.151 0.000 1.079 9 Y CB 2.173 40.457 38.460 -0.293 0.000 1.226 9 Y HN 0.380 nan 8.280 nan 0.000 0.460 10 T N 1.478 116.014 114.554 -0.029 0.000 2.956 10 T HA 0.803 5.153 4.350 -0.001 0.000 0.312 10 T C -1.304 173.483 174.700 0.145 0.000 1.151 10 T CA -0.786 61.400 62.100 0.144 0.000 1.024 10 T CB 1.779 70.708 68.868 0.101 0.000 1.140 10 T HN 0.735 nan 8.240 nan 0.000 0.473 11 A N 2.147 125.209 122.820 0.403 0.000 2.398 11 A HA 0.818 5.138 4.320 -0.001 0.000 0.301 11 A C -1.163 176.605 177.584 0.307 0.000 1.041 11 A CA -0.662 51.644 52.037 0.448 0.000 0.711 11 A CB 1.302 20.722 19.000 0.700 0.000 1.240 11 A HN 0.675 nan 8.150 nan 0.000 0.420 12 V N 2.474 122.525 119.914 0.228 0.000 2.483 12 V HA 0.515 4.635 4.120 -0.001 0.000 0.297 12 V C 0.558 176.744 176.094 0.153 0.000 1.027 12 V CA -0.465 61.936 62.300 0.168 0.000 0.855 12 V CB 1.539 33.429 31.823 0.113 0.000 0.995 12 V HN 1.100 nan 8.190 nan 0.000 0.424 13 S N 4.894 120.687 115.700 0.155 0.000 2.576 13 S HA 0.474 4.944 4.470 -0.001 0.000 0.276 13 S C 0.057 174.710 174.600 0.088 0.000 1.339 13 S CA -0.624 57.656 58.200 0.133 0.000 1.039 13 S CB 0.615 63.914 63.200 0.164 0.000 0.902 13 S HN 0.724 nan 8.310 nan 0.000 0.516 14 R N 1.465 122.010 120.500 0.075 0.000 2.724 14 R HA 0.307 4.646 4.340 -0.001 0.000 0.284 14 R C -2.907 173.419 176.300 0.044 0.000 1.481 14 R CA -1.826 54.305 56.100 0.051 0.000 1.652 14 R CB 0.377 30.706 30.300 0.048 0.000 1.175 14 R HN 0.457 nan 8.270 nan 0.000 0.613 15 P HA -0.157 nan 4.420 nan 0.000 0.259 15 P C 0.975 178.293 177.300 0.029 0.000 1.155 15 P CA 1.540 64.663 63.100 0.038 0.000 0.759 15 P CB 0.460 32.177 31.700 0.028 0.000 0.753 16 G N 2.733 111.552 108.800 0.030 0.000 2.196 16 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.268 16 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.268 16 G C 0.523 175.436 174.900 0.022 0.000 0.975 16 G CA 0.309 45.423 45.100 0.024 0.000 0.648 16 G HN 0.540 nan 8.290 nan 0.000 0.538 17 L N -0.102 121.136 121.223 0.026 0.000 2.959 17 L HA 0.521 4.861 4.340 -0.001 0.000 0.259 17 L C 1.594 178.481 176.870 0.027 0.000 1.185 17 L CA 0.339 55.194 54.840 0.024 0.000 0.998 17 L CB 0.090 42.164 42.059 0.024 0.000 1.337 17 L HN 0.982 nan 8.230 nan 0.000 0.555 18 G N 0.555 109.373 108.800 0.030 0.000 2.464 18 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 18 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 18 G C -0.622 174.303 174.900 0.042 0.000 1.186 18 G CA -0.747 44.372 45.100 0.032 0.000 1.010 18 G HN 0.099 nan 8.290 nan 0.000 0.585 19 E N 2.431 122.658 120.200 0.046 0.000 2.373 19 E HA 0.447 4.796 4.350 -0.001 0.000 0.263 19 E C -1.939 174.710 176.600 0.081 0.000 1.073 19 E CA -1.370 55.065 56.400 0.060 0.000 0.894 19 E CB 0.511 30.245 29.700 0.056 0.000 1.008 19 E HN 0.456 nan 8.360 nan 0.000 0.420 20 P HA 0.046 nan 4.420 nan 0.000 0.269 20 P C -0.111 177.288 177.300 0.164 0.000 1.215 20 P CA -0.083 63.101 63.100 0.140 0.000 0.780 20 P CB 0.721 32.529 31.700 0.178 0.000 0.898 21 R N 2.254 122.849 120.500 0.158 0.000 2.390 21 R HA 0.384 4.724 4.340 -0.001 0.000 0.291 21 R C -1.257 175.192 176.300 0.249 0.000 1.070 21 R CA -0.391 55.804 56.100 0.160 0.000 1.014 21 R CB 0.078 30.436 30.300 0.096 0.000 1.007 21 R HN 0.422 nan 8.270 nan 0.000 0.466 22 F N 5.900 125.916 119.950 0.109 0.000 2.529 22 F HA 0.542 5.068 4.527 -0.001 0.000 0.320 22 F C -1.286 174.609 175.800 0.159 0.000 1.118 22 F CA -0.838 57.236 58.000 0.122 0.000 0.915 22 F CB 1.192 40.258 39.000 0.109 0.000 1.161 22 F HN 0.354 nan 8.300 nan 0.000 0.445 23 I N 5.363 125.504 120.570 -0.715 0.000 2.533 23 I HA 0.685 4.855 4.170 -0.001 0.000 0.290 23 I C -0.888 174.856 176.117 -0.622 0.000 1.056 23 I CA -0.991 60.042 61.300 -0.445 0.000 1.057 23 I CB 1.971 39.861 38.000 -0.183 0.000 1.240 23 I HN 0.756 nan 8.210 nan 0.000 0.423 24 A N 6.041 128.713 122.820 -0.247 0.000 2.355 24 A HA 0.919 5.239 4.320 -0.001 0.000 0.317 24 A C -1.002 176.632 177.584 0.084 0.000 1.094 24 A CA -0.526 51.500 52.037 -0.019 0.000 0.764 24 A CB 1.631 20.604 19.000 -0.045 0.000 1.230 24 A HN 0.432 nan 8.150 nan 0.000 0.448 25 V N 0.769 120.759 119.914 0.127 0.000 2.925 25 V HA 0.826 4.945 4.120 -0.001 0.000 0.311 25 V C 0.456 176.437 176.094 -0.189 0.000 1.104 25 V CA -0.203 62.025 62.300 -0.120 0.000 0.954 25 V CB 2.302 33.997 31.823 -0.214 0.000 1.022 25 V HN 1.312 nan 8.190 nan 0.000 0.427 26 G N 1.507 109.928 108.800 -0.632 0.000 2.495 26 G HA2 0.740 4.700 3.960 -0.001 0.000 0.318 26 G HA3 0.740 4.700 3.960 -0.001 0.000 0.318 26 G C -1.996 172.357 174.900 -0.912 0.000 1.257 26 G CA -0.409 44.176 45.100 -0.859 0.000 0.962 26 G HN 0.456 nan 8.290 nan 0.000 0.483 27 Y N 0.100 120.348 120.300 -0.086 0.000 2.512 27 Y HA 0.531 5.080 4.550 -0.001 0.000 0.348 27 Y C -0.231 175.882 175.900 0.355 0.000 0.990 27 Y CA -0.980 57.236 58.100 0.194 0.000 1.033 27 Y CB 2.927 41.422 38.460 0.058 0.000 1.259 27 Y HN 0.340 nan 8.280 nan 0.000 0.461 28 V N 4.064 124.288 119.914 0.516 0.000 2.304 28 V HA 0.303 4.422 4.120 -0.001 0.000 0.278 28 V C -0.382 175.897 176.094 0.308 0.000 1.018 28 V CA -0.582 61.904 62.300 0.309 0.000 0.814 28 V CB 0.337 32.256 31.823 0.161 0.000 1.021 28 V HN 0.985 nan 8.190 nan 0.000 0.440 29 D N 3.423 123.988 120.400 0.276 0.000 3.935 29 D HA -0.205 4.435 4.640 -0.001 0.000 0.149 29 D C 0.449 176.889 176.300 0.234 0.000 0.932 29 D CA 1.613 55.755 54.000 0.236 0.000 1.083 29 D CB -0.362 40.580 40.800 0.237 0.000 0.549 29 D HN 0.640 nan 8.370 nan 0.000 0.577 30 D N 0.408 120.951 120.400 0.238 0.000 2.368 30 D HA 0.148 4.787 4.640 -0.001 0.000 0.218 30 D C -0.238 176.294 176.300 0.385 0.000 1.112 30 D CA 0.437 54.574 54.000 0.228 0.000 0.834 30 D CB 0.209 41.130 40.800 0.202 0.000 0.953 30 D HN 0.039 nan 8.370 nan 0.000 0.505 31 T N 1.104 115.926 114.554 0.448 0.000 2.753 31 T HA 0.129 4.479 4.350 -0.001 0.000 0.297 31 T C 0.210 175.168 174.700 0.430 0.000 0.981 31 T CA -0.553 61.815 62.100 0.446 0.000 0.956 31 T CB 1.793 70.933 68.868 0.453 0.000 0.936 31 T HN 0.028 nan 8.240 nan 0.000 0.463 32 E N 2.742 123.096 120.200 0.257 0.000 2.415 32 E HA 0.090 4.440 4.350 -0.001 0.000 0.263 32 E C 0.033 176.605 176.600 -0.046 0.000 0.995 32 E CA -0.019 56.265 56.400 -0.193 0.000 0.915 32 E CB 0.310 29.856 29.700 -0.257 0.000 0.951 32 E HN 0.730 nan 8.360 nan 0.000 0.449 33 F N 3.310 123.103 119.950 -0.262 0.000 2.784 33 F HA 0.242 4.769 4.527 -0.001 0.000 0.316 33 F C -0.450 175.220 175.800 -0.216 0.000 1.026 33 F CA -0.368 57.443 58.000 -0.315 0.000 1.188 33 F CB 0.337 39.110 39.000 -0.378 0.000 0.999 33 F HN 0.139 nan 8.300 nan 0.000 0.605 34 V N -0.096 119.354 119.914 -0.773 0.000 2.876 34 V HA 0.730 4.850 4.120 -0.001 0.000 0.312 34 V C -0.874 175.048 176.094 -0.287 0.000 1.085 34 V CA -1.070 61.017 62.300 -0.355 0.000 0.945 34 V CB 1.846 33.475 31.823 -0.324 0.000 1.017 34 V HN 0.458 nan 8.190 nan 0.000 0.428 35 R N 2.335 122.786 120.500 -0.081 0.000 2.566 35 R HA 0.617 4.956 4.340 -0.001 0.000 0.271 35 R C -2.601 173.735 176.300 0.060 0.000 1.071 35 R CA -0.529 55.536 56.100 -0.059 0.000 0.915 35 R CB 2.477 32.700 30.300 -0.128 0.000 1.228 35 R HN 0.872 nan 8.270 nan 0.000 0.449 36 F N 3.260 123.174 119.950 -0.061 0.000 2.507 36 F HA 0.464 4.990 4.527 -0.001 0.000 0.325 36 F C -1.297 174.466 175.800 -0.061 0.000 1.116 36 F CA -0.462 57.519 58.000 -0.031 0.000 0.930 36 F CB 1.808 40.818 39.000 0.016 0.000 1.146 36 F HN 0.460 nan 8.300 nan 0.000 0.447 37 D N 2.938 122.914 120.400 -0.708 0.000 2.602 37 D HA 0.124 4.764 4.640 -0.001 0.000 0.245 37 D C 0.183 176.163 176.300 -0.534 0.000 1.325 37 D CA -0.131 53.613 54.000 -0.426 0.000 0.952 37 D CB 1.986 42.646 40.800 -0.234 0.000 1.317 37 D HN 0.515 nan 8.370 nan 0.000 0.577 38 S N 2.300 117.870 115.700 -0.217 0.000 2.653 38 S HA -0.085 4.385 4.470 -0.001 0.000 0.233 38 S C 0.887 175.457 174.600 -0.050 0.000 0.970 38 S CA 0.498 58.667 58.200 -0.051 0.000 0.947 38 S CB 0.085 63.431 63.200 0.242 0.000 0.771 38 S HN 0.350 nan 8.310 nan 0.000 0.538 39 D N 1.181 121.528 120.400 -0.089 0.000 2.360 39 D HA 0.456 5.095 4.640 -0.001 0.000 0.210 39 D C 1.031 177.280 176.300 -0.085 0.000 1.047 39 D CA 0.408 54.373 54.000 -0.058 0.000 0.854 39 D CB 0.332 41.104 40.800 -0.047 0.000 0.936 39 D HN 0.609 nan 8.370 nan 0.000 0.514 40 A N 0.819 123.552 122.820 -0.145 0.000 2.387 40 A HA 0.077 4.396 4.320 -0.001 0.000 0.251 40 A C 1.580 179.103 177.584 -0.102 0.000 1.113 40 A CA -0.046 51.902 52.037 -0.148 0.000 0.794 40 A CB 0.229 19.090 19.000 -0.231 0.000 1.069 40 A HN 0.213 nan 8.150 nan 0.000 0.506 41 E N 0.401 120.546 120.200 -0.091 0.000 2.006 41 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 41 E C -0.062 176.504 176.600 -0.056 0.000 0.993 41 E CA 1.573 57.934 56.400 -0.064 0.000 0.808 41 E CB -0.501 29.161 29.700 -0.063 0.000 0.764 41 E HN 0.805 nan 8.360 nan 0.000 0.449 42 N N 1.510 120.170 118.700 -0.066 0.000 2.716 42 N HA 0.329 5.069 4.740 -0.001 0.000 0.253 42 N C -2.961 172.510 175.510 -0.065 0.000 1.170 42 N CA -1.691 51.333 53.050 -0.043 0.000 0.807 42 N CB 1.363 39.834 38.487 -0.028 0.000 1.183 42 N HN -0.193 nan 8.380 nan 0.000 0.524 43 P HA 0.020 nan 4.420 nan 0.000 0.255 43 P C -0.370 176.943 177.300 0.022 0.000 1.161 43 P CA 0.659 63.623 63.100 -0.227 0.000 0.768 43 P CB 0.277 31.884 31.700 -0.155 0.000 0.746 44 R N 2.764 123.244 120.500 -0.035 0.000 2.668 44 R HA 0.653 4.992 4.340 -0.001 0.000 0.272 44 R C -0.767 175.687 176.300 0.257 0.000 1.019 44 R CA -0.964 55.248 56.100 0.186 0.000 0.894 44 R CB 0.849 31.186 30.300 0.062 0.000 1.228 44 R HN 0.476 nan 8.270 nan 0.000 0.460 45 M N 1.684 121.525 119.600 0.403 0.000 2.217 45 M HA 0.344 4.823 4.480 -0.001 0.000 0.352 45 M C -0.448 176.012 176.300 0.266 0.000 1.376 45 M CA 0.574 56.117 55.300 0.404 0.000 1.107 45 M CB 0.310 33.156 32.600 0.409 0.000 1.723 45 M HN 0.742 nan 8.290 nan 0.000 0.461 46 E N 6.257 126.513 120.200 0.093 0.000 2.336 46 E HA 0.588 4.937 4.350 -0.001 0.000 0.267 46 E C -2.579 173.941 176.600 -0.134 0.000 0.906 46 E CA -2.091 54.158 56.400 -0.251 0.000 0.781 46 E CB 1.629 31.189 29.700 -0.232 0.000 1.261 46 E HN 0.474 nan 8.360 nan 0.000 0.436 47 P HA 0.186 nan 4.420 nan 0.000 0.276 47 P C -0.386 176.848 177.300 -0.110 0.000 1.244 47 P CA -0.310 62.788 63.100 -0.002 0.000 0.801 47 P CB 1.016 32.688 31.700 -0.047 0.000 1.006 48 R N -0.015 120.407 120.500 -0.130 0.000 2.549 48 R HA 0.523 4.863 4.340 -0.001 0.000 0.399 48 R C -0.142 176.051 176.300 -0.178 0.000 0.964 48 R CA -0.237 55.772 56.100 -0.151 0.000 1.173 48 R CB 0.761 30.967 30.300 -0.157 0.000 1.535 48 R HN 0.581 nan 8.270 nan 0.000 0.551 49 A N 0.303 122.942 122.820 -0.303 0.000 2.486 49 A HA 0.553 4.873 4.320 -0.001 0.000 0.300 49 A C 0.306 177.641 177.584 -0.416 0.000 1.048 49 A CA -0.674 51.111 52.037 -0.420 0.000 0.696 49 A CB 1.478 19.953 19.000 -0.875 0.000 1.278 49 A HN 0.025 nan 8.150 nan 0.000 0.405 50 R N 1.350 121.735 120.500 -0.191 0.000 2.103 50 R HA -0.157 4.182 4.340 -0.001 0.000 0.242 50 R C 1.613 177.905 176.300 -0.014 0.000 1.142 50 R CA 2.451 58.517 56.100 -0.057 0.000 0.960 50 R CB -0.314 30.015 30.300 0.049 0.000 0.858 50 R HN 0.919 nan 8.270 nan 0.000 0.439 51 W N -0.885 120.454 121.300 0.065 0.000 2.747 51 W HA 0.025 4.682 4.660 -0.004 0.000 0.244 51 W C 0.495 177.079 176.519 0.109 0.000 1.270 51 W CA 0.292 57.678 57.345 0.069 0.000 1.333 51 W CB -0.500 28.986 29.460 0.044 0.000 1.139 51 W HN 0.057 nan 8.180 nan 0.000 0.662 52 M N 0.965 120.479 119.600 -0.143 0.000 2.465 52 M HA 0.041 4.520 4.480 -0.001 0.000 0.249 52 M C 0.661 177.131 176.300 0.283 0.000 1.130 52 M CA 0.739 56.057 55.300 0.030 0.000 1.067 52 M CB -0.576 31.989 32.600 -0.059 0.000 1.394 52 M HN 0.014 nan 8.290 nan 0.000 0.483 53 E N 0.043 120.351 120.200 0.180 0.000 2.335 53 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 53 E C 1.361 178.093 176.600 0.220 0.000 1.150 53 E CA 0.172 56.691 56.400 0.200 0.000 1.001 53 E CB 0.042 29.785 29.700 0.072 0.000 1.127 53 E HN 0.376 nan 8.360 nan 0.000 0.462 54 R N 0.157 120.799 120.500 0.237 0.000 2.225 54 R HA 0.079 4.419 4.340 -0.001 0.000 0.194 54 R C 0.283 176.686 176.300 0.172 0.000 0.949 54 R CA -0.180 56.028 56.100 0.179 0.000 1.088 54 R CB 0.452 30.845 30.300 0.154 0.000 1.106 54 R HN 0.074 nan 8.270 nan 0.000 0.566 55 E N 1.382 121.667 120.200 0.142 0.000 2.508 55 E HA -0.017 4.332 4.350 -0.001 0.000 0.266 55 E C 0.313 177.023 176.600 0.184 0.000 1.010 55 E CA 0.541 56.940 56.400 -0.003 0.000 0.955 55 E CB 0.387 29.775 29.700 -0.521 0.000 0.946 55 E HN 0.241 nan 8.360 nan 0.000 0.454 56 G N 2.709 111.605 108.800 0.160 0.000 2.572 56 G HA2 0.168 4.127 3.960 -0.001 0.000 0.261 56 G HA3 0.168 4.127 3.960 -0.001 0.000 0.261 56 G C -1.578 173.518 174.900 0.327 0.000 1.197 56 G CA -1.015 44.222 45.100 0.228 0.000 0.870 56 G HN 0.299 nan 8.290 nan 0.000 0.548 57 P HA -0.123 nan 4.420 nan 0.000 0.217 57 P C 1.491 178.954 177.300 0.272 0.000 1.148 57 P CA 1.329 64.643 63.100 0.356 0.000 0.834 57 P CB 0.224 32.057 31.700 0.220 0.000 0.783 58 E N -2.029 118.290 120.200 0.198 0.000 2.110 58 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 58 E C 1.957 178.632 176.600 0.124 0.000 0.988 58 E CA 0.912 57.399 56.400 0.145 0.000 0.804 58 E CB -0.624 29.154 29.700 0.130 0.000 0.745 58 E HN 0.350 nan 8.360 nan 0.000 0.458 59 Y N 0.030 120.313 120.300 -0.029 0.000 2.133 59 Y HA -0.237 4.314 4.550 0.000 0.000 0.287 59 Y C 1.699 177.447 175.900 -0.253 0.000 1.134 59 Y CA 1.643 59.618 58.100 -0.208 0.000 1.133 59 Y CB -0.425 37.803 38.460 -0.387 0.000 0.987 59 Y HN 0.037 nan 8.280 nan 0.000 0.502 60 W N 0.860 122.266 121.300 0.177 0.000 2.358 60 W HA -0.141 4.517 4.660 -0.002 0.000 0.303 60 W C 2.584 179.101 176.519 -0.005 0.000 1.208 60 W CA 1.470 58.856 57.345 0.069 0.000 1.274 60 W CB -0.506 29.039 29.460 0.141 0.000 1.138 60 W HN 0.188 nan 8.180 nan 0.000 0.515 61 E N 0.655 120.985 120.200 0.215 0.000 2.051 61 E HA -0.315 4.034 4.350 -0.001 0.000 0.192 61 E C 2.196 178.810 176.600 0.023 0.000 0.991 61 E CA 1.687 58.157 56.400 0.117 0.000 0.799 61 E CB -0.337 29.425 29.700 0.103 0.000 0.748 61 E HN 0.363 nan 8.360 nan 0.000 0.449 62 Q N -0.425 119.350 119.800 -0.041 0.000 2.016 62 Q HA -0.212 4.127 4.340 -0.001 0.000 0.200 62 Q C 2.312 178.209 176.000 -0.171 0.000 0.978 62 Q CA 1.460 57.199 55.803 -0.106 0.000 0.833 62 Q CB 0.053 28.716 28.738 -0.124 0.000 0.895 62 Q HN 0.277 nan 8.270 nan 0.000 0.427 63 Q N -0.315 119.308 119.800 -0.295 0.000 2.170 63 Q HA -0.105 4.234 4.340 -0.001 0.000 0.203 63 Q C 2.034 177.963 176.000 -0.119 0.000 0.976 63 Q CA 1.710 57.335 55.803 -0.297 0.000 0.858 63 Q CB -0.442 27.978 28.738 -0.530 0.000 0.907 63 Q HN 0.405 nan 8.270 nan 0.000 0.433 64 T N 0.801 115.347 114.554 -0.014 0.000 2.833 64 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 64 T C 1.803 176.458 174.700 -0.075 0.000 1.054 64 T CA 1.171 63.295 62.100 0.040 0.000 1.135 64 T CB -0.004 68.950 68.868 0.144 0.000 0.869 64 T HN 0.272 nan 8.240 nan 0.000 0.466 65 R N 0.558 121.008 120.500 -0.083 0.000 2.057 65 R HA 0.071 4.410 4.340 -0.001 0.000 0.229 65 R C 2.384 178.577 176.300 -0.178 0.000 1.136 65 R CA 1.107 57.138 56.100 -0.115 0.000 0.952 65 R CB -0.353 29.891 30.300 -0.093 0.000 0.848 65 R HN 0.352 nan 8.270 nan 0.000 0.430 66 I N 1.071 121.540 120.570 -0.168 0.000 2.335 66 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 66 I C 2.519 178.551 176.117 -0.142 0.000 1.129 66 I CA 1.238 62.432 61.300 -0.176 0.000 1.402 66 I CB -0.354 37.583 38.000 -0.105 0.000 1.069 66 I HN 0.320 nan 8.210 nan 0.000 0.424 67 A N 0.971 123.667 122.820 -0.207 0.000 1.841 67 A HA -0.195 4.124 4.320 -0.001 0.000 0.214 67 A C 2.316 179.581 177.584 -0.532 0.000 1.195 67 A CA 1.448 53.258 52.037 -0.379 0.000 0.611 67 A CB -0.466 18.130 19.000 -0.674 0.000 0.835 67 A HN 0.266 nan 8.150 nan 0.000 0.443 68 K N -0.166 119.927 120.400 -0.511 0.000 2.152 68 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 68 K C 1.941 178.340 176.600 -0.334 0.000 1.048 68 K CA 1.629 57.690 56.287 -0.378 0.000 0.933 68 K CB -0.176 32.212 32.500 -0.186 0.000 0.721 68 K HN 0.636 nan 8.250 nan 0.000 0.447 69 E N -0.256 119.748 120.200 -0.327 0.000 2.028 69 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 69 E C 1.889 178.242 176.600 -0.412 0.000 0.988 69 E CA 1.250 57.432 56.400 -0.363 0.000 0.799 69 E CB -0.160 29.290 29.700 -0.417 0.000 0.755 69 E HN 0.399 nan 8.360 nan 0.000 0.447 70 W N 1.633 122.684 121.300 -0.415 0.000 2.338 70 W HA -0.206 4.453 4.660 -0.001 0.000 0.304 70 W C 2.370 178.405 176.519 -0.807 0.000 1.212 70 W CA 1.193 58.243 57.345 -0.491 0.000 1.264 70 W CB -0.128 28.964 29.460 -0.613 0.000 1.142 70 W HN 0.217 nan 8.180 nan 0.000 0.512 71 E N 0.026 119.647 120.200 -0.965 0.000 2.130 71 E HA -0.298 4.052 4.350 -0.001 0.000 0.196 71 E C 2.041 178.364 176.600 -0.462 0.000 0.998 71 E CA 1.501 57.184 56.400 -1.196 0.000 0.806 71 E CB -0.061 29.188 29.700 -0.752 0.000 0.738 71 E HN 0.233 nan 8.360 nan 0.000 0.459 72 Q N 0.035 119.660 119.800 -0.292 0.000 2.137 72 Q HA -0.057 4.282 4.340 -0.001 0.000 0.198 72 Q C 2.333 178.281 176.000 -0.086 0.000 0.960 72 Q CA 0.534 56.245 55.803 -0.154 0.000 0.847 72 Q CB -0.081 28.569 28.738 -0.147 0.000 0.915 72 Q HN 0.416 nan 8.270 nan 0.000 0.448 73 I N 0.080 120.608 120.570 -0.070 0.000 2.163 73 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 73 I C 2.031 178.249 176.117 0.168 0.000 1.085 73 I CA 1.533 62.863 61.300 0.050 0.000 1.347 73 I CB -0.953 37.129 38.000 0.136 0.000 1.044 73 I HN 0.157 nan 8.210 nan 0.000 0.408 74 Y N 0.667 120.951 120.300 -0.026 0.000 2.373 74 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 74 Y C 2.717 178.627 175.900 0.018 0.000 1.129 74 Y CA 0.911 59.041 58.100 0.050 0.000 1.226 74 Y CB -0.647 37.896 38.460 0.139 0.000 1.000 74 Y HN 0.129 nan 8.280 nan 0.000 0.549 75 R N -0.194 120.372 120.500 0.110 0.000 2.096 75 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 75 R C 1.745 178.054 176.300 0.015 0.000 1.127 75 R CA 1.683 57.819 56.100 0.059 0.000 0.968 75 R CB -0.234 30.075 30.300 0.014 0.000 0.861 75 R HN 0.216 nan 8.270 nan 0.000 0.440 76 V N 0.835 120.741 119.914 -0.013 0.000 2.446 76 V HA -0.141 3.978 4.120 -0.001 0.000 0.244 76 V C 1.679 177.713 176.094 -0.100 0.000 1.039 76 V CA 1.564 63.832 62.300 -0.054 0.000 1.045 76 V CB -0.430 31.357 31.823 -0.060 0.000 0.681 76 V HN 0.255 nan 8.190 nan 0.000 0.459 77 D N 0.718 121.056 120.400 -0.104 0.000 2.106 77 D HA -0.194 4.445 4.640 -0.001 0.000 0.191 77 D C 2.172 178.329 176.300 -0.238 0.000 0.997 77 D CA 1.437 55.318 54.000 -0.199 0.000 0.834 77 D CB -0.403 40.248 40.800 -0.247 0.000 0.956 77 D HN 0.301 nan 8.370 nan 0.000 0.448 78 L N 0.385 121.532 121.223 -0.126 0.000 2.051 78 L HA -0.240 4.099 4.340 -0.001 0.000 0.214 78 L C 2.641 179.440 176.870 -0.118 0.000 1.076 78 L CA 1.264 56.062 54.840 -0.069 0.000 0.758 78 L CB -0.230 41.866 42.059 0.063 0.000 0.890 78 L HN 0.017 nan 8.230 nan 0.000 0.433 79 R N -0.773 119.656 120.500 -0.118 0.000 2.073 79 R HA -0.072 4.268 4.340 -0.001 0.000 0.229 79 R C 2.239 178.398 176.300 -0.235 0.000 1.120 79 R CA 1.705 57.728 56.100 -0.127 0.000 0.967 79 R CB -0.951 29.295 30.300 -0.090 0.000 0.862 79 R HN 0.376 nan 8.270 nan 0.000 0.436 80 T N 2.460 116.808 114.554 -0.344 0.000 2.643 80 T HA -0.056 4.293 4.350 -0.001 0.000 0.264 80 T C 2.019 176.187 174.700 -0.888 0.000 1.045 80 T CA 0.963 62.700 62.100 -0.606 0.000 1.155 80 T CB -0.244 68.258 68.868 -0.609 0.000 0.863 80 T HN 0.101 nan 8.240 nan 0.000 0.420 81 L N 0.732 121.501 121.223 -0.755 0.000 2.081 81 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 81 L C 2.842 179.527 176.870 -0.308 0.000 1.080 81 L CA 1.554 55.999 54.840 -0.657 0.000 0.754 81 L CB -0.742 40.746 42.059 -0.951 0.000 0.893 81 L HN 0.246 nan 8.230 nan 0.000 0.433 82 R N 0.271 120.626 120.500 -0.243 0.000 2.152 82 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 82 R C 2.172 178.455 176.300 -0.028 0.000 1.117 82 R CA 1.317 57.369 56.100 -0.080 0.000 0.981 82 R CB -0.188 30.071 30.300 -0.068 0.000 0.870 82 R HN 0.411 nan 8.270 nan 0.000 0.451 83 G N -0.689 108.035 108.800 -0.127 0.000 2.426 83 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.214 83 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.214 83 G C 0.890 175.831 174.900 0.068 0.000 1.156 83 G CA 0.075 45.145 45.100 -0.050 0.000 0.802 83 G HN 0.230 nan 8.290 nan 0.000 0.534 84 Y N 0.317 120.536 120.300 -0.133 0.000 2.165 84 Y HA -0.066 4.484 4.550 -0.001 0.000 0.286 84 Y C 1.988 177.800 175.900 -0.148 0.000 1.155 84 Y CA 0.236 58.188 58.100 -0.247 0.000 1.164 84 Y CB -0.793 37.310 38.460 -0.594 0.000 0.978 84 Y HN 0.356 nan 8.280 nan 0.000 0.513 85 Y N -0.551 119.909 120.300 0.265 0.000 2.524 85 Y HA 0.152 4.702 4.550 -0.001 0.000 0.266 85 Y C 0.970 176.985 175.900 0.192 0.000 1.180 85 Y CA -0.113 58.164 58.100 0.295 0.000 1.244 85 Y CB -0.353 38.257 38.460 0.248 0.000 1.125 85 Y HN 0.072 nan 8.280 nan 0.000 0.524 86 N N 1.374 120.223 118.700 0.248 0.000 2.721 86 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 86 N C -0.681 174.919 175.510 0.149 0.000 1.072 86 N CA 0.583 53.729 53.050 0.160 0.000 0.710 86 N CB -0.819 37.748 38.487 0.134 0.000 0.993 86 N HN 0.507 nan 8.380 nan 0.000 0.547 87 Q N -0.297 119.599 119.800 0.159 0.000 2.368 87 Q HA 0.387 4.727 4.340 -0.001 0.000 0.237 87 Q C 0.809 176.882 176.000 0.121 0.000 0.987 87 Q CA 0.147 56.038 55.803 0.147 0.000 0.896 87 Q CB 0.862 29.676 28.738 0.127 0.000 1.241 87 Q HN 0.515 nan 8.270 nan 0.000 0.485 88 S N -0.068 115.712 115.700 0.134 0.000 2.694 88 S HA 0.160 4.629 4.470 -0.001 0.000 0.278 88 S C 0.465 175.136 174.600 0.119 0.000 1.152 88 S CA -0.576 57.686 58.200 0.105 0.000 1.010 88 S CB 0.907 64.158 63.200 0.084 0.000 1.104 88 S HN 0.670 nan 8.310 nan 0.000 0.547 89 E N -0.184 120.067 120.200 0.087 0.000 2.385 89 E HA 0.128 4.477 4.350 -0.001 0.000 0.194 89 E C 1.763 178.409 176.600 0.076 0.000 1.013 89 E CA 0.446 56.895 56.400 0.082 0.000 0.866 89 E CB -0.388 29.345 29.700 0.056 0.000 0.832 89 E HN 0.855 nan 8.360 nan 0.000 0.500 90 G N 1.047 109.887 108.800 0.067 0.000 2.744 90 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.211 90 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.211 90 G C 0.641 175.559 174.900 0.031 0.000 1.143 90 G CA 0.287 45.413 45.100 0.044 0.000 0.788 90 G HN 0.193 nan 8.290 nan 0.000 0.534 91 G N -0.181 108.650 108.800 0.052 0.000 2.356 91 G HA2 0.437 4.397 3.960 -0.001 0.000 0.322 91 G HA3 0.437 4.397 3.960 -0.001 0.000 0.322 91 G C -0.381 174.435 174.900 -0.139 0.000 1.125 91 G CA -0.119 44.949 45.100 -0.054 0.000 0.885 91 G HN 0.160 nan 8.290 nan 0.000 0.467 92 S N 0.717 116.268 115.700 -0.249 0.000 2.601 92 S HA 0.554 5.024 4.470 -0.001 0.000 0.271 92 S C -0.368 173.945 174.600 -0.479 0.000 1.305 92 S CA -0.572 57.512 58.200 -0.193 0.000 1.022 92 S CB 0.371 63.510 63.200 -0.102 0.000 0.940 92 S HN 0.612 nan 8.310 nan 0.000 0.525 93 H N 0.694 119.787 119.070 0.039 0.000 3.008 93 H HA 0.452 5.007 4.556 -0.001 0.000 0.354 93 H C -0.902 174.461 175.328 0.057 0.000 1.252 93 H CA -0.553 55.503 56.048 0.012 0.000 1.117 93 H CB 1.773 31.597 29.762 0.103 0.000 1.857 93 H HN 0.560 nan 8.280 nan 0.000 0.547 94 T N 1.942 116.586 114.554 0.150 0.000 2.906 94 T HA 0.589 4.939 4.350 -0.001 0.000 0.295 94 T C -0.160 174.684 174.700 0.241 0.000 1.061 94 T CA -0.603 61.596 62.100 0.166 0.000 1.000 94 T CB 1.426 70.346 68.868 0.086 0.000 1.103 94 T HN 0.297 nan 8.240 nan 0.000 0.486 95 I N 2.357 123.094 120.570 0.278 0.000 2.534 95 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 95 I C -0.685 175.635 176.117 0.338 0.000 1.077 95 I CA -0.722 60.736 61.300 0.263 0.000 1.051 95 I CB 2.354 40.426 38.000 0.119 0.000 1.234 95 I HN 0.465 nan 8.210 nan 0.000 0.425 96 Q N 4.334 124.302 119.800 0.279 0.000 2.433 96 Q HA 0.634 4.974 4.340 -0.001 0.000 0.279 96 Q C -1.172 174.994 176.000 0.276 0.000 1.105 96 Q CA -0.728 55.253 55.803 0.296 0.000 0.815 96 Q CB 3.523 32.381 28.738 0.199 0.000 1.403 96 Q HN 0.597 nan 8.270 nan 0.000 0.435 97 E N 1.368 121.710 120.200 0.237 0.000 2.433 97 E HA 0.579 4.929 4.350 -0.001 0.000 0.278 97 E C -1.762 174.777 176.600 -0.101 0.000 0.976 97 E CA -0.756 55.730 56.400 0.144 0.000 0.793 97 E CB 1.820 31.683 29.700 0.272 0.000 1.311 97 E HN 0.422 nan 8.360 nan 0.000 0.460 98 M N 3.735 123.254 119.600 -0.136 0.000 2.265 98 M HA 0.249 4.728 4.480 -0.001 0.000 0.251 98 M C -2.287 173.990 176.300 -0.039 0.000 1.005 98 M CA -0.410 54.658 55.300 -0.387 0.000 0.998 98 M CB 1.157 33.427 32.600 -0.551 0.000 2.070 98 M HN 0.655 nan 8.290 nan 0.000 0.476 99 Y N 2.135 122.368 120.300 -0.112 0.000 2.576 99 Y HA 0.994 5.544 4.550 -0.000 0.000 0.346 99 Y C -0.219 175.692 175.900 0.017 0.000 1.018 99 Y CA -0.378 57.716 58.100 -0.010 0.000 1.050 99 Y CB 1.799 40.218 38.460 -0.068 0.000 1.280 99 Y HN 0.822 nan 8.280 nan 0.000 0.474 100 G N -0.435 108.308 108.800 -0.094 0.000 2.321 100 G HA2 0.453 4.412 3.960 -0.001 0.000 0.296 100 G HA3 0.453 4.412 3.960 -0.001 0.000 0.296 100 G C -1.785 172.818 174.900 -0.494 0.000 1.287 100 G CA -0.479 44.537 45.100 -0.140 0.000 0.846 100 G HN 1.525 nan 8.290 nan 0.000 0.508 101 c N -0.819 117.659 118.600 -0.204 0.000 2.797 101 c HA 0.862 5.432 4.570 -0.001 0.000 0.306 101 c C -1.412 172.718 174.090 0.067 0.000 1.207 101 c CA -1.273 54.972 56.329 -0.140 0.000 1.507 101 c CB 1.662 44.148 42.510 -0.041 0.000 2.028 101 c HN 0.664 nan 8.230 nan 0.000 0.475 102 D N 1.331 121.810 120.400 0.133 0.000 2.217 102 D HA 0.666 5.306 4.640 -0.001 0.000 0.243 102 D C -0.735 175.622 176.300 0.094 0.000 1.054 102 D CA -0.098 53.996 54.000 0.157 0.000 0.838 102 D CB 2.134 43.046 40.800 0.186 0.000 1.162 102 D HN 0.546 nan 8.370 nan 0.000 0.472 103 V N 1.652 121.618 119.914 0.088 0.000 2.525 103 V HA 0.575 4.694 4.120 -0.001 0.000 0.299 103 V C 1.072 177.195 176.094 0.049 0.000 1.034 103 V CA -0.997 61.342 62.300 0.064 0.000 0.863 103 V CB 1.712 33.578 31.823 0.071 0.000 0.999 103 V HN 0.615 nan 8.190 nan 0.000 0.423 104 G N 2.639 111.453 108.800 0.024 0.000 2.661 104 G HA2 0.216 4.176 3.960 -0.001 0.000 0.272 104 G HA3 0.216 4.176 3.960 -0.001 0.000 0.272 104 G C 1.027 175.939 174.900 0.021 0.000 1.296 104 G CA 0.370 45.471 45.100 0.002 0.000 0.998 104 G HN 1.022 nan 8.290 nan 0.000 0.553 105 S N -1.305 114.400 115.700 0.008 0.000 2.575 105 S HA 0.014 4.484 4.470 -0.001 0.000 0.215 105 S C 1.063 175.677 174.600 0.023 0.000 0.966 105 S CA 0.853 59.075 58.200 0.037 0.000 0.911 105 S CB 0.252 63.465 63.200 0.022 0.000 0.780 105 S HN 0.692 nan 8.310 nan 0.000 0.514 106 D N 0.546 120.952 120.400 0.010 0.000 2.363 106 D HA 0.210 4.850 4.640 -0.001 0.000 0.214 106 D C 1.287 177.587 176.300 0.001 0.000 1.093 106 D CA 0.463 54.464 54.000 0.003 0.000 0.837 106 D CB -0.328 40.470 40.800 -0.002 0.000 0.948 106 D HN 0.489 nan 8.370 nan 0.000 0.507 107 G N 0.301 109.106 108.800 0.008 0.000 2.159 107 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.256 107 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.256 107 G C 0.137 175.037 174.900 0.001 0.000 0.977 107 G CA 0.288 45.389 45.100 0.002 0.000 0.652 107 G HN 0.415 nan 8.290 nan 0.000 0.531 108 S N 0.090 115.792 115.700 0.004 0.000 2.513 108 S HA 0.566 5.035 4.470 -0.001 0.000 0.276 108 S C 0.239 174.845 174.600 0.010 0.000 1.254 108 S CA -0.568 57.634 58.200 0.003 0.000 1.053 108 S CB 2.048 65.249 63.200 0.001 0.000 0.958 108 S HN 0.911 nan 8.310 nan 0.000 0.491 109 L N 4.675 125.902 121.223 0.007 0.000 2.477 109 L HA 0.178 4.518 4.340 -0.001 0.000 0.272 109 L C 0.592 177.475 176.870 0.022 0.000 1.157 109 L CA 0.517 55.364 54.840 0.013 0.000 0.889 109 L CB -0.237 41.822 42.059 0.001 0.000 1.158 109 L HN 0.764 nan 8.230 nan 0.000 0.473 110 L N 4.716 125.961 121.223 0.037 0.000 2.084 110 L HA 0.161 4.500 4.340 -0.001 0.000 0.202 110 L C 0.695 177.600 176.870 0.059 0.000 1.074 110 L CA 0.451 55.315 54.840 0.041 0.000 0.757 110 L CB -0.331 41.753 42.059 0.042 0.000 0.918 110 L HN 0.693 nan 8.230 nan 0.000 0.444 111 R N 0.125 120.685 120.500 0.099 0.000 2.566 111 R HA 0.552 4.892 4.340 -0.001 0.000 0.271 111 R C -0.934 175.462 176.300 0.160 0.000 1.071 111 R CA -0.526 55.661 56.100 0.145 0.000 0.915 111 R CB 1.233 31.649 30.300 0.193 0.000 1.228 111 R HN -0.035 nan 8.270 nan 0.000 0.449 112 G N 1.971 110.828 108.800 0.095 0.000 2.417 112 G HA2 0.737 4.697 3.960 -0.001 0.000 0.334 112 G HA3 0.737 4.697 3.960 -0.001 0.000 0.334 112 G C -1.381 173.550 174.900 0.051 0.000 1.150 112 G CA -0.742 44.315 45.100 -0.073 0.000 0.923 112 G HN 0.636 nan 8.290 nan 0.000 0.485 113 Y N -1.472 118.878 120.300 0.082 0.000 2.677 113 Y HA 0.802 5.351 4.550 -0.001 0.000 0.334 113 Y C -0.749 175.222 175.900 0.119 0.000 1.196 113 Y CA -1.670 56.469 58.100 0.066 0.000 1.059 113 Y CB 1.742 40.231 38.460 0.049 0.000 1.315 113 Y HN 0.617 nan 8.280 nan 0.000 0.455 114 R N 2.230 122.905 120.500 0.293 0.000 2.585 114 R HA 0.334 4.673 4.340 -0.001 0.000 0.288 114 R C -2.160 174.324 176.300 0.307 0.000 1.194 114 R CA -0.323 55.947 56.100 0.283 0.000 1.006 114 R CB 1.773 32.191 30.300 0.197 0.000 1.229 114 R HN 1.072 nan 8.270 nan 0.000 0.412 115 Q N 2.362 122.318 119.800 0.261 0.000 2.397 115 Q HA 0.530 4.870 4.340 -0.001 0.000 0.275 115 Q C -1.267 174.864 176.000 0.219 0.000 1.090 115 Q CA -1.210 54.735 55.803 0.238 0.000 0.809 115 Q CB 2.751 31.581 28.738 0.153 0.000 1.362 115 Q HN 0.292 nan 8.270 nan 0.000 0.431 116 D N 0.254 120.808 120.400 0.257 0.000 2.350 116 D HA 0.788 5.427 4.640 -0.001 0.000 0.238 116 D C -1.369 175.073 176.300 0.237 0.000 0.989 116 D CA -0.461 53.692 54.000 0.255 0.000 0.921 116 D CB 2.138 43.139 40.800 0.335 0.000 1.297 116 D HN 0.685 nan 8.370 nan 0.000 0.490 117 A N 1.300 124.248 122.820 0.213 0.000 2.488 117 A HA 0.447 4.766 4.320 -0.001 0.000 0.295 117 A C -2.004 175.711 177.584 0.217 0.000 1.045 117 A CA -0.669 51.494 52.037 0.209 0.000 0.703 117 A CB 0.940 20.026 19.000 0.145 0.000 1.271 117 A HN 0.418 nan 8.150 nan 0.000 0.400 118 Y N 2.153 122.499 120.300 0.078 0.000 2.328 118 Y HA 0.483 5.032 4.550 -0.001 0.000 0.337 118 Y C -0.016 175.906 175.900 0.036 0.000 0.966 118 Y CA -0.786 57.318 58.100 0.005 0.000 1.136 118 Y CB 0.925 39.344 38.460 -0.068 0.000 1.170 118 Y HN 0.863 nan 8.280 nan 0.000 0.470 119 D N 4.705 124.905 120.400 -0.333 0.000 2.723 119 D HA -0.178 4.461 4.640 -0.001 0.000 0.236 119 D C 1.212 177.438 176.300 -0.123 0.000 1.138 119 D CA 1.795 55.606 54.000 -0.316 0.000 0.676 119 D CB -1.183 39.295 40.800 -0.537 0.000 1.069 119 D HN 1.255 nan 8.370 nan 0.000 0.430 120 G N -0.272 108.512 108.800 -0.026 0.000 2.220 120 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.269 120 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.269 120 G C 0.469 175.388 174.900 0.031 0.000 0.977 120 G CA 0.718 45.825 45.100 0.013 0.000 0.634 120 G HN 0.600 nan 8.290 nan 0.000 0.539 121 R N 0.853 121.374 120.500 0.036 0.000 2.407 121 R HA 0.435 4.775 4.340 -0.001 0.000 0.303 121 R C -0.446 175.936 176.300 0.137 0.000 0.981 121 R CA -0.807 55.333 56.100 0.067 0.000 0.905 121 R CB 0.482 30.809 30.300 0.046 0.000 1.099 121 R HN 0.148 nan 8.270 nan 0.000 0.459 122 D N 1.880 122.354 120.400 0.124 0.000 2.474 122 D HA -0.116 4.523 4.640 -0.001 0.000 0.232 122 D C -0.142 176.297 176.300 0.231 0.000 1.177 122 D CA 0.901 54.994 54.000 0.156 0.000 0.876 122 D CB 0.447 41.310 40.800 0.104 0.000 1.208 122 D HN 0.477 nan 8.370 nan 0.000 0.464 123 Y N 0.625 120.985 120.300 0.099 0.000 3.274 123 Y HA 0.421 4.971 4.550 -0.001 0.000 0.174 123 Y C -0.337 175.593 175.900 0.050 0.000 0.880 123 Y CA -0.272 57.878 58.100 0.084 0.000 1.793 123 Y CB 0.495 39.020 38.460 0.108 0.000 1.409 123 Y HN 0.399 nan 8.280 nan 0.000 0.368 124 I N 1.129 121.847 120.570 0.247 0.000 2.769 124 I HA 0.723 4.893 4.170 -0.001 0.000 0.298 124 I C -1.717 174.598 176.117 0.329 0.000 1.128 124 I CA -0.988 60.407 61.300 0.157 0.000 1.031 124 I CB 2.088 40.099 38.000 0.018 0.000 1.235 124 I HN 0.316 nan 8.210 nan 0.000 0.423 125 A N 6.236 129.279 122.820 0.371 0.000 2.486 125 A HA 0.629 4.948 4.320 -0.001 0.000 0.300 125 A C -1.824 175.996 177.584 0.393 0.000 1.048 125 A CA -0.527 51.736 52.037 0.378 0.000 0.696 125 A CB 1.694 20.823 19.000 0.215 0.000 1.278 125 A HN 0.659 nan 8.150 nan 0.000 0.405 126 L N 2.185 123.555 121.223 0.245 0.000 2.281 126 L HA 0.336 4.676 4.340 -0.001 0.000 0.285 126 L C 0.262 177.075 176.870 -0.095 0.000 1.074 126 L CA 0.113 54.842 54.840 -0.186 0.000 0.817 126 L CB 0.015 41.842 42.059 -0.387 0.000 1.168 126 L HN 0.792 nan 8.230 nan 0.000 0.434 127 N N 3.034 121.650 118.700 -0.140 0.000 2.297 127 N HA -0.052 4.688 4.740 -0.001 0.000 0.232 127 N C 0.605 176.080 175.510 -0.058 0.000 1.311 127 N CA 0.212 53.225 53.050 -0.062 0.000 0.897 127 N CB 0.388 38.837 38.487 -0.064 0.000 1.137 127 N HN 0.760 nan 8.380 nan 0.000 0.449 128 E N 0.258 120.448 120.200 -0.016 0.000 2.338 128 E HA -0.199 4.151 4.350 -0.001 0.000 0.197 128 E C 0.470 177.059 176.600 -0.019 0.000 1.007 128 E CA 0.948 57.351 56.400 0.005 0.000 0.849 128 E CB 0.074 29.785 29.700 0.017 0.000 0.774 128 E HN 0.586 nan 8.360 nan 0.000 0.506 129 D N 0.124 120.498 120.400 -0.043 0.000 2.348 129 D HA -0.167 4.472 4.640 -0.001 0.000 0.216 129 D C 1.022 177.277 176.300 -0.074 0.000 0.970 129 D CA 0.303 54.274 54.000 -0.048 0.000 0.889 129 D CB -0.308 40.464 40.800 -0.047 0.000 0.912 129 D HN 0.318 nan 8.370 nan 0.000 0.524 130 L N -1.391 119.764 121.223 -0.114 0.000 3.865 130 L HA -0.282 4.057 4.340 -0.001 0.000 0.408 130 L C 0.893 177.643 176.870 -0.200 0.000 1.209 130 L CA 0.761 55.506 54.840 -0.160 0.000 0.940 130 L CB -1.597 40.405 42.059 -0.095 0.000 1.971 130 L HN 0.195 nan 8.230 nan 0.000 0.899 131 K N -1.443 118.823 120.400 -0.225 0.000 2.585 131 K HA 0.182 4.501 4.320 -0.001 0.000 0.210 131 K C 0.771 177.227 176.600 -0.239 0.000 1.504 131 K CA 0.903 57.079 56.287 -0.185 0.000 1.029 131 K CB 1.222 33.672 32.500 -0.084 0.000 1.332 131 K HN 0.441 nan 8.250 nan 0.000 0.569 132 T N -1.601 112.783 114.554 -0.284 0.000 2.930 132 T HA 0.584 4.934 4.350 -0.001 0.000 0.290 132 T C -1.165 173.331 174.700 -0.340 0.000 1.052 132 T CA -0.820 61.159 62.100 -0.202 0.000 1.017 132 T CB 1.320 70.172 68.868 -0.027 0.000 1.137 132 T HN 0.090 nan 8.240 nan 0.000 0.511 133 W N 0.024 121.371 121.300 0.078 0.000 2.706 133 W HA 0.603 5.263 4.660 -0.001 0.000 0.346 133 W C -0.289 176.253 176.519 0.038 0.000 1.071 133 W CA -0.753 56.642 57.345 0.083 0.000 1.206 133 W CB 1.887 31.413 29.460 0.110 0.000 1.413 133 W HN 0.585 nan 8.180 nan 0.000 0.542 134 T N 2.358 117.076 114.554 0.273 0.000 2.770 134 T HA 0.646 4.996 4.350 -0.001 0.000 0.283 134 T C -0.467 174.295 174.700 0.103 0.000 0.988 134 T CA -0.429 61.756 62.100 0.141 0.000 0.957 134 T CB 0.711 69.639 68.868 0.100 0.000 0.930 134 T HN 0.483 nan 8.240 nan 0.000 0.443 135 A N 2.186 125.017 122.820 0.018 0.000 2.304 135 A HA 0.784 5.104 4.320 -0.001 0.000 0.323 135 A C 1.257 178.779 177.584 -0.103 0.000 1.195 135 A CA -0.528 51.445 52.037 -0.106 0.000 0.826 135 A CB 0.727 19.618 19.000 -0.182 0.000 1.184 135 A HN 0.927 nan 8.150 nan 0.000 0.496 136 A N 2.303 125.041 122.820 -0.136 0.000 1.873 136 A HA 0.197 4.516 4.320 -0.001 0.000 0.215 136 A C 0.885 178.435 177.584 -0.057 0.000 1.186 136 A CA 2.124 54.121 52.037 -0.067 0.000 0.616 136 A CB -0.414 18.569 19.000 -0.029 0.000 0.823 136 A HN 0.921 nan 8.150 nan 0.000 0.442 137 D N -3.601 116.720 120.400 -0.133 0.000 2.989 137 D HA 0.353 4.992 4.640 -0.001 0.000 0.284 137 D C 0.811 177.026 176.300 -0.142 0.000 1.212 137 D CA -0.071 53.904 54.000 -0.042 0.000 1.055 137 D CB -0.525 40.320 40.800 0.076 0.000 1.351 137 D HN 0.206 nan 8.370 nan 0.000 0.611 138 F N -0.197 119.670 119.950 -0.138 0.000 2.113 138 F HA 0.191 4.718 4.527 -0.001 0.000 0.297 138 F C 2.287 177.870 175.800 -0.361 0.000 1.103 138 F CA 1.149 59.021 58.000 -0.212 0.000 1.248 138 F CB -1.092 37.809 39.000 -0.165 0.000 0.999 138 F HN 0.306 nan 8.300 nan 0.000 0.475 139 A N 1.468 123.246 122.820 -1.736 0.000 1.884 139 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 139 A C 2.420 179.462 177.584 -0.903 0.000 1.197 139 A CA 2.551 53.749 52.037 -1.398 0.000 0.637 139 A CB -1.662 16.494 19.000 -1.406 0.000 0.827 139 A HN 0.664 nan 8.150 nan 0.000 0.450 140 A N -1.656 120.542 122.820 -1.037 0.000 2.172 140 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 140 A C 2.014 179.199 177.584 -0.665 0.000 1.154 140 A CA 1.582 52.904 52.037 -1.193 0.000 0.701 140 A CB -0.397 17.718 19.000 -1.476 0.000 0.789 140 A HN 0.690 nan 8.150 nan 0.000 0.465 141 Q N -0.586 118.900 119.800 -0.524 0.000 2.163 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.198 141 Q C 1.806 177.586 176.000 -0.367 0.000 0.954 141 Q CA 0.942 56.537 55.803 -0.346 0.000 0.851 141 Q CB -0.153 28.455 28.738 -0.217 0.000 0.928 141 Q HN 0.730 nan 8.270 nan 0.000 0.459 142 I N -0.135 120.152 120.570 -0.472 0.000 2.127 142 I HA -0.314 3.855 4.170 -0.001 0.000 0.241 142 I C 2.129 177.985 176.117 -0.434 0.000 1.075 142 I CA 1.380 62.399 61.300 -0.467 0.000 1.334 142 I CB -0.370 37.167 38.000 -0.772 0.000 1.040 142 I HN 0.224 nan 8.210 nan 0.000 0.405 143 T N 0.157 114.400 114.554 -0.518 0.000 2.746 143 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 143 T C 2.025 176.155 174.700 -0.949 0.000 1.039 143 T CA 1.381 63.076 62.100 -0.675 0.000 1.142 143 T CB -0.306 68.162 68.868 -0.667 0.000 0.866 143 T HN 0.289 nan 8.240 nan 0.000 0.444 144 R N 0.935 120.989 120.500 -0.744 0.000 2.105 144 R HA -0.110 4.230 4.340 -0.001 0.000 0.239 144 R C 2.138 178.232 176.300 -0.344 0.000 1.135 144 R CA 1.403 57.131 56.100 -0.620 0.000 0.967 144 R CB -0.177 29.918 30.300 -0.343 0.000 0.861 144 R HN 0.260 nan 8.270 nan 0.000 0.442 145 N N 0.763 119.305 118.700 -0.262 0.000 2.188 145 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 145 N C 1.382 176.850 175.510 -0.069 0.000 1.018 145 N CA 1.261 54.236 53.050 -0.123 0.000 0.858 145 N CB -0.002 38.414 38.487 -0.118 0.000 0.989 145 N HN 0.293 nan 8.380 nan 0.000 0.426 146 K N -0.531 119.799 120.400 -0.116 0.000 2.057 146 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 146 K C 1.681 178.396 176.600 0.192 0.000 1.050 146 K CA 0.944 57.241 56.287 0.016 0.000 0.935 146 K CB -0.100 32.409 32.500 0.014 0.000 0.715 146 K HN 0.219 nan 8.250 nan 0.000 0.439 147 W N 1.937 123.155 121.300 -0.137 0.000 2.519 147 W HA -0.016 4.644 4.660 -0.001 0.000 0.266 147 W C 1.494 178.075 176.519 0.104 0.000 1.253 147 W CA 0.392 57.695 57.345 -0.069 0.000 1.274 147 W CB -0.433 28.836 29.460 -0.319 0.000 1.114 147 W HN 0.214 nan 8.180 nan 0.000 0.596 148 E N -0.129 120.237 120.200 0.278 0.000 2.076 148 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 148 E C 2.176 178.893 176.600 0.196 0.000 0.979 148 E CA 0.492 57.060 56.400 0.280 0.000 0.807 148 E CB -0.285 29.541 29.700 0.211 0.000 0.761 148 E HN 0.164 nan 8.360 nan 0.000 0.454 149 R N 0.987 121.571 120.500 0.141 0.000 2.083 149 R HA -0.094 4.245 4.340 -0.001 0.000 0.237 149 R C 1.955 178.318 176.300 0.104 0.000 1.137 149 R CA 1.459 57.618 56.100 0.098 0.000 0.951 149 R CB -0.154 30.186 30.300 0.067 0.000 0.851 149 R HN 0.103 nan 8.270 nan 0.000 0.434 150 A N 0.786 123.681 122.820 0.126 0.000 2.238 150 A HA 0.053 4.372 4.320 -0.001 0.000 0.208 150 A C 0.212 177.882 177.584 0.144 0.000 1.177 150 A CA 0.168 52.266 52.037 0.102 0.000 0.804 150 A CB -0.131 18.904 19.000 0.058 0.000 0.823 150 A HN 0.462 nan 8.150 nan 0.000 0.482 151 R N -2.640 117.978 120.500 0.196 0.000 3.516 151 R HA -0.282 4.058 4.340 -0.001 0.000 0.271 151 R C 0.624 177.090 176.300 0.276 0.000 1.098 151 R CA 0.928 57.158 56.100 0.217 0.000 0.732 151 R CB -2.688 27.695 30.300 0.138 0.000 1.152 151 R HN 0.628 nan 8.270 nan 0.000 0.455 152 Y N 1.080 121.480 120.300 0.168 0.000 2.165 152 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 152 Y C 2.438 178.460 175.900 0.203 0.000 1.155 152 Y CA 1.669 59.830 58.100 0.101 0.000 1.164 152 Y CB -0.612 37.812 38.460 -0.061 0.000 0.978 152 Y HN 0.346 nan 8.280 nan 0.000 0.513 153 A N 0.300 123.343 122.820 0.371 0.000 1.958 153 A HA -0.287 4.033 4.320 -0.001 0.000 0.221 153 A C 2.119 179.677 177.584 -0.044 0.000 1.178 153 A CA 2.172 54.236 52.037 0.046 0.000 0.642 153 A CB -0.803 18.180 19.000 -0.028 0.000 0.816 153 A HN 0.665 nan 8.150 nan 0.000 0.453 154 E N -0.836 119.390 120.200 0.043 0.000 2.204 154 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 154 E C 2.277 178.887 176.600 0.016 0.000 0.990 154 E CA 0.992 57.407 56.400 0.025 0.000 0.821 154 E CB -0.132 29.600 29.700 0.053 0.000 0.750 154 E HN 0.616 nan 8.360 nan 0.000 0.477 155 R N 0.269 120.781 120.500 0.019 0.000 2.075 155 R HA -0.004 4.336 4.340 -0.001 0.000 0.226 155 R C 2.442 178.735 176.300 -0.012 0.000 1.114 155 R CA 0.590 56.705 56.100 0.025 0.000 0.972 155 R CB -0.257 30.090 30.300 0.078 0.000 0.869 155 R HN 0.107 nan 8.270 nan 0.000 0.437 156 L N 0.596 121.734 121.223 -0.142 0.000 2.012 156 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 156 L C 2.818 179.693 176.870 0.008 0.000 1.073 156 L CA 1.530 56.295 54.840 -0.124 0.000 0.748 156 L CB -0.406 41.490 42.059 -0.272 0.000 0.891 156 L HN 0.154 nan 8.230 nan 0.000 0.431 157 R N 0.035 120.508 120.500 -0.045 0.000 2.096 157 R HA -0.240 4.099 4.340 -0.001 0.000 0.240 157 R C 2.281 178.593 176.300 0.021 0.000 1.139 157 R CA 1.689 57.775 56.100 -0.022 0.000 0.952 157 R CB -0.331 29.944 30.300 -0.043 0.000 0.854 157 R HN 0.380 nan 8.270 nan 0.000 0.436 158 A N 0.011 122.855 122.820 0.040 0.000 1.902 158 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 158 A C 2.014 179.646 177.584 0.080 0.000 1.181 158 A CA 1.466 53.534 52.037 0.053 0.000 0.623 158 A CB -0.925 18.112 19.000 0.061 0.000 0.818 158 A HN 0.650 nan 8.150 nan 0.000 0.443 159 Y N 0.683 120.987 120.300 0.007 0.000 2.049 159 Y HA -0.210 4.339 4.550 -0.001 0.000 0.277 159 Y C 1.982 177.915 175.900 0.055 0.000 1.143 159 Y CA 2.089 60.212 58.100 0.038 0.000 1.115 159 Y CB -0.548 37.923 38.460 0.018 0.000 0.975 159 Y HN 0.201 nan 8.280 nan 0.000 0.487 160 L N 0.226 121.464 121.223 0.025 0.000 2.081 160 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 160 L C 2.165 178.972 176.870 -0.104 0.000 1.080 160 L CA 1.966 56.767 54.840 -0.066 0.000 0.754 160 L CB -0.582 41.496 42.059 0.031 0.000 0.893 160 L HN 0.338 nan 8.230 nan 0.000 0.433 161 E N -0.814 119.351 120.200 -0.059 0.000 2.481 161 E HA -0.008 4.342 4.350 -0.001 0.000 0.195 161 E C 1.660 178.229 176.600 -0.051 0.000 1.047 161 E CA 0.479 56.853 56.400 -0.044 0.000 0.867 161 E CB 0.256 29.944 29.700 -0.021 0.000 0.858 161 E HN 0.574 nan 8.360 nan 0.000 0.513 162 G N -0.037 108.717 108.800 -0.078 0.000 2.467 162 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.178 162 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.178 162 G C 1.384 176.250 174.900 -0.056 0.000 1.461 162 G CA 0.183 45.253 45.100 -0.049 0.000 0.675 162 G HN 0.034 nan 8.290 nan 0.000 0.659 163 T N 0.747 115.256 114.554 -0.074 0.000 2.720 163 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 163 T C 2.279 176.953 174.700 -0.043 0.000 1.037 163 T CA 1.599 63.716 62.100 0.029 0.000 1.144 163 T CB -0.584 68.321 68.868 0.062 0.000 0.864 163 T HN 0.353 nan 8.240 nan 0.000 0.444 164 c N 1.066 119.386 118.600 -0.466 0.000 2.413 164 c HA -0.040 4.530 4.570 -0.001 0.000 0.276 164 c C 2.762 176.854 174.090 0.004 0.000 1.248 164 c CA 0.589 56.765 56.329 -0.255 0.000 1.742 164 c CB -1.201 41.090 42.510 -0.365 0.000 2.017 164 c HN 0.379 nan 8.230 nan 0.000 0.481 165 V N 0.795 120.684 119.914 -0.043 0.000 2.548 165 V HA -0.144 3.976 4.120 -0.001 0.000 0.249 165 V C 2.472 178.552 176.094 -0.023 0.000 1.055 165 V CA 2.221 64.514 62.300 -0.012 0.000 1.065 165 V CB -0.720 31.085 31.823 -0.031 0.000 0.681 165 V HN 0.702 nan 8.190 nan 0.000 0.462 166 E N -1.027 119.155 120.200 -0.031 0.000 2.076 166 E HA -0.222 4.128 4.350 -0.001 0.000 0.190 166 E C 2.048 178.490 176.600 -0.263 0.000 0.979 166 E CA 1.263 57.580 56.400 -0.138 0.000 0.807 166 E CB -0.193 29.427 29.700 -0.134 0.000 0.761 166 E HN 0.673 nan 8.360 nan 0.000 0.454 167 W N 0.763 121.961 121.300 -0.170 0.000 2.436 167 W HA -0.026 4.633 4.660 -0.002 0.000 0.284 167 W C 2.212 178.457 176.519 -0.457 0.000 1.225 167 W CA 0.388 57.510 57.345 -0.372 0.000 1.271 167 W CB -0.316 29.023 29.460 -0.202 0.000 1.114 167 W HN 0.208 nan 8.180 nan 0.000 0.559 168 L N 0.352 121.623 121.223 0.079 0.000 2.012 168 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 168 L C 2.543 179.388 176.870 -0.040 0.000 1.073 168 L CA 2.573 57.483 54.840 0.117 0.000 0.748 168 L CB -1.519 40.616 42.059 0.127 0.000 0.891 168 L HN -0.042 nan 8.230 nan 0.000 0.431 169 S N -0.668 114.966 115.700 -0.110 0.000 2.359 169 S HA -0.228 4.242 4.470 -0.001 0.000 0.224 169 S C 2.184 176.647 174.600 -0.228 0.000 1.035 169 S CA 1.431 59.538 58.200 -0.155 0.000 1.018 169 S CB -0.290 62.816 63.200 -0.157 0.000 0.876 169 S HN 0.581 nan 8.310 nan 0.000 0.448 170 R N -0.815 119.468 120.500 -0.362 0.000 2.091 170 R HA -0.096 4.244 4.340 -0.001 0.000 0.238 170 R C 2.193 178.341 176.300 -0.253 0.000 1.136 170 R CA 1.848 57.702 56.100 -0.411 0.000 0.959 170 R CB -0.633 29.236 30.300 -0.719 0.000 0.856 170 R HN 0.512 nan 8.270 nan 0.000 0.437 171 Y N 1.035 121.268 120.300 -0.111 0.000 2.274 171 Y HA -0.116 4.433 4.550 -0.002 0.000 0.290 171 Y C 2.205 177.849 175.900 -0.425 0.000 1.145 171 Y CA 0.550 58.540 58.100 -0.184 0.000 1.203 171 Y CB -0.604 37.741 38.460 -0.191 0.000 0.984 171 Y HN 0.015 nan 8.280 nan 0.000 0.533 172 L N -0.553 120.549 121.223 -0.201 0.000 2.017 172 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 172 L C 2.489 179.177 176.870 -0.304 0.000 1.073 172 L CA 1.340 55.996 54.840 -0.307 0.000 0.745 172 L CB -0.426 41.470 42.059 -0.272 0.000 0.894 172 L HN 0.137 nan 8.230 nan 0.000 0.432 173 E N 0.332 120.400 120.200 -0.220 0.000 2.017 173 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 173 E C 2.375 178.872 176.600 -0.172 0.000 0.997 173 E CA 1.111 57.407 56.400 -0.173 0.000 0.804 173 E CB -0.414 29.203 29.700 -0.137 0.000 0.757 173 E HN 0.425 nan 8.360 nan 0.000 0.448 174 L N -0.259 120.883 121.223 -0.135 0.000 2.034 174 L HA -0.197 4.143 4.340 -0.001 0.000 0.217 174 L C 1.901 178.672 176.870 -0.165 0.000 1.077 174 L CA 1.672 56.497 54.840 -0.025 0.000 0.769 174 L CB -0.586 41.613 42.059 0.232 0.000 0.890 174 L HN 0.176 nan 8.230 nan 0.000 0.435 175 G N -1.388 107.022 108.800 -0.651 0.000 4.044 175 G HA2 0.124 4.084 3.960 -0.001 0.000 0.297 175 G HA3 0.124 4.084 3.960 -0.001 0.000 0.297 175 G C 1.069 175.634 174.900 -0.558 0.000 1.101 175 G CA -0.395 44.130 45.100 -0.959 0.000 0.884 175 G HN 0.147 nan 8.290 nan 0.000 0.538 176 K N 0.195 120.398 120.400 -0.328 0.000 2.152 176 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 176 K C 2.027 178.549 176.600 -0.130 0.000 1.048 176 K CA 1.148 57.310 56.287 -0.208 0.000 0.933 176 K CB 0.193 32.608 32.500 -0.143 0.000 0.721 176 K HN 0.178 nan 8.250 nan 0.000 0.447 177 E N -0.401 119.732 120.200 -0.111 0.000 2.085 177 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 177 E C 1.982 178.555 176.600 -0.045 0.000 0.994 177 E CA 2.055 58.423 56.400 -0.053 0.000 0.801 177 E CB -0.194 29.492 29.700 -0.023 0.000 0.743 177 E HN 0.504 nan 8.360 nan 0.000 0.453 178 T N -2.811 111.700 114.554 -0.073 0.000 3.018 178 T HA 0.184 4.534 4.350 -0.001 0.000 0.246 178 T C 1.867 176.550 174.700 -0.028 0.000 1.026 178 T CA -0.106 61.957 62.100 -0.061 0.000 1.081 178 T CB -0.220 68.648 68.868 0.000 0.000 0.970 178 T HN 0.012 nan 8.240 nan 0.000 0.475 179 L N 0.405 121.594 121.223 -0.056 0.000 2.131 179 L HA 0.319 4.659 4.340 -0.001 0.000 0.206 179 L C 1.675 178.624 176.870 0.131 0.000 1.087 179 L CA 0.949 55.816 54.840 0.046 0.000 0.767 179 L CB -0.311 41.642 42.059 -0.176 0.000 0.917 179 L HN 0.228 nan 8.230 nan 0.000 0.441 180 L N 0.634 121.883 121.223 0.043 0.000 3.017 180 L HA 0.217 4.557 4.340 -0.001 0.000 0.255 180 L C 0.367 177.307 176.870 0.117 0.000 1.247 180 L CA -0.248 54.640 54.840 0.081 0.000 1.038 180 L CB -0.087 41.970 42.059 -0.003 0.000 1.380 180 L HN 0.167 nan 8.230 nan 0.000 0.548 181 R N 0.589 121.190 120.500 0.168 0.000 2.295 181 R HA 0.387 4.727 4.340 -0.001 0.000 0.324 181 R C -0.953 175.499 176.300 0.254 0.000 0.968 181 R CA -0.209 55.980 56.100 0.147 0.000 0.837 181 R CB 1.514 31.854 30.300 0.068 0.000 1.133 181 R HN -0.064 nan 8.270 nan 0.000 0.450 182 S N 3.347 119.170 115.700 0.205 0.000 2.448 182 S HA 0.122 4.592 4.470 -0.001 0.000 0.279 182 S C -0.800 173.922 174.600 0.204 0.000 1.195 182 S CA -0.332 58.014 58.200 0.242 0.000 1.051 182 S CB 0.739 64.047 63.200 0.181 0.000 0.948 182 S HN 0.511 nan 8.310 nan 0.000 0.493 183 D N 3.987 124.543 120.400 0.261 0.000 2.460 183 D HA 0.408 5.047 4.640 -0.001 0.000 0.232 183 D C -2.460 173.874 176.300 0.057 0.000 1.079 183 D CA -1.678 52.420 54.000 0.163 0.000 0.864 183 D CB 1.153 42.071 40.800 0.198 0.000 1.048 183 D HN 0.179 nan 8.370 nan 0.000 0.523 184 P HA 0.221 nan 4.420 nan 0.000 0.272 184 P C -2.671 174.619 177.300 -0.017 0.000 1.230 184 P CA -1.313 61.741 63.100 -0.077 0.000 0.788 184 P CB 0.242 31.941 31.700 -0.001 0.000 0.949 185 P HA 0.269 nan 4.420 nan 0.000 0.290 185 P C -0.781 176.589 177.300 0.115 0.000 1.276 185 P CA -0.222 62.950 63.100 0.120 0.000 0.808 185 P CB 0.652 32.382 31.700 0.051 0.000 0.966 186 E N 1.380 121.673 120.200 0.156 0.000 2.200 186 E HA 0.540 4.890 4.350 -0.001 0.000 0.283 186 E C -0.513 176.212 176.600 0.208 0.000 1.015 186 E CA -0.688 55.794 56.400 0.136 0.000 0.819 186 E CB 1.095 30.854 29.700 0.099 0.000 1.081 186 E HN 0.401 nan 8.360 nan 0.000 0.397 187 A N 3.882 126.814 122.820 0.187 0.000 2.318 187 A HA 0.565 4.885 4.320 -0.001 0.000 0.317 187 A C -1.074 176.683 177.584 0.288 0.000 1.159 187 A CA -0.684 51.487 52.037 0.224 0.000 0.799 187 A CB 0.391 19.462 19.000 0.119 0.000 1.194 187 A HN 0.835 nan 8.150 nan 0.000 0.479 188 H N -1.233 117.955 119.070 0.196 0.000 2.980 188 H HA 0.786 5.342 4.556 -0.000 0.000 0.367 188 H C -1.650 173.899 175.328 0.368 0.000 1.206 188 H CA -1.216 54.957 56.048 0.209 0.000 1.126 188 H CB 1.586 31.422 29.762 0.124 0.000 1.838 188 H HN 0.367 nan 8.280 nan 0.000 0.552 189 V N 2.292 122.392 119.914 0.310 0.000 2.495 189 V HA 0.473 4.593 4.120 -0.001 0.000 0.298 189 V C 0.015 176.423 176.094 0.523 0.000 1.031 189 V CA -0.263 62.274 62.300 0.395 0.000 0.871 189 V CB 1.527 33.645 31.823 0.492 0.000 0.988 189 V HN 1.094 nan 8.190 nan 0.000 0.432 190 T N 2.937 117.730 114.554 0.398 0.000 2.940 190 T HA 0.757 5.106 4.350 -0.001 0.000 0.288 190 T C -0.945 173.587 174.700 -0.280 0.000 1.033 190 T CA -0.807 61.440 62.100 0.244 0.000 1.033 190 T CB 2.063 71.140 68.868 0.349 0.000 1.079 190 T HN 0.378 nan 8.240 nan 0.000 0.496 191 L N 2.088 122.849 121.223 -0.770 0.000 2.349 191 L HA 0.532 4.871 4.340 -0.001 0.000 0.278 191 L C -1.593 174.828 176.870 -0.748 0.000 0.996 191 L CA -0.785 53.460 54.840 -0.993 0.000 0.825 191 L CB 0.708 41.693 42.059 -1.791 0.000 1.243 191 L HN 0.907 nan 8.230 nan 0.000 0.412 192 H N 5.552 124.441 119.070 -0.302 0.000 2.792 192 H HA 0.442 4.998 4.556 -0.001 0.000 0.298 192 H C -2.236 172.980 175.328 -0.187 0.000 1.042 192 H CA -1.437 54.497 56.048 -0.191 0.000 1.300 192 H CB 1.261 30.924 29.762 -0.165 0.000 1.431 192 H HN 0.451 nan 8.280 nan 0.000 0.496 193 P HA 0.074 nan 4.420 nan 0.000 0.271 193 P C -0.275 176.995 177.300 -0.051 0.000 1.216 193 P CA -0.208 62.844 63.100 -0.079 0.000 0.771 193 P CB 1.435 33.099 31.700 -0.059 0.000 0.864 194 R N 3.868 124.327 120.500 -0.067 0.000 2.532 194 R HA 0.292 4.631 4.340 -0.001 0.000 0.272 194 R C -1.023 175.252 176.300 -0.043 0.000 1.032 194 R CA -1.573 54.493 56.100 -0.056 0.000 1.089 194 R CB 0.349 30.606 30.300 -0.070 0.000 1.098 194 R HN 0.398 nan 8.270 nan 0.000 0.526 195 P HA -0.085 nan 4.420 nan 0.000 0.241 195 P C -0.224 177.060 177.300 -0.027 0.000 1.191 195 P CA 0.925 64.009 63.100 -0.026 0.000 0.771 195 P CB 0.429 32.117 31.700 -0.021 0.000 0.929 196 E N -0.238 119.941 120.200 -0.034 0.000 2.427 196 E HA 0.046 4.395 4.350 -0.001 0.000 0.196 196 E C 1.572 178.152 176.600 -0.034 0.000 1.028 196 E CA 1.101 57.481 56.400 -0.034 0.000 0.864 196 E CB -0.489 29.187 29.700 -0.040 0.000 0.813 196 E HN 0.366 nan 8.360 nan 0.000 0.514 197 G N 2.099 110.877 108.800 -0.038 0.000 2.253 197 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.209 197 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.209 197 G C 0.052 174.922 174.900 -0.049 0.000 0.997 197 G CA 0.231 45.309 45.100 -0.036 0.000 0.640 197 G HN 0.433 nan 8.290 nan 0.000 0.496 198 D N 0.269 120.629 120.400 -0.066 0.000 2.567 198 D HA 0.711 5.351 4.640 -0.001 0.000 0.275 198 D C 0.511 176.738 176.300 -0.122 0.000 1.195 198 D CA -0.175 53.769 54.000 -0.093 0.000 1.087 198 D CB 0.961 41.700 40.800 -0.102 0.000 1.165 198 D HN 1.186 nan 8.370 nan 0.000 0.609 199 V N -4.714 115.095 119.914 -0.176 0.000 2.925 199 V HA 0.659 4.779 4.120 -0.001 0.000 0.311 199 V C -0.461 175.464 176.094 -0.281 0.000 1.104 199 V CA -0.780 61.387 62.300 -0.222 0.000 0.954 199 V CB 1.501 33.158 31.823 -0.275 0.000 1.022 199 V HN 0.561 nan 8.190 nan 0.000 0.427 200 T N 5.659 120.060 114.554 -0.255 0.000 2.743 200 T HA 0.577 4.926 4.350 -0.001 0.000 0.293 200 T C -0.149 174.347 174.700 -0.340 0.000 0.945 200 T CA -0.103 61.831 62.100 -0.277 0.000 1.030 200 T CB 0.491 69.247 68.868 -0.186 0.000 0.912 200 T HN 0.603 nan 8.240 nan 0.000 0.483 201 L N 4.176 125.128 121.223 -0.452 0.000 2.276 201 L HA 0.516 4.856 4.340 -0.001 0.000 0.286 201 L C 0.711 177.509 176.870 -0.121 0.000 1.061 201 L CA -0.541 54.058 54.840 -0.402 0.000 0.807 201 L CB 0.945 42.569 42.059 -0.725 0.000 1.177 201 L HN 0.355 nan 8.230 nan 0.000 0.429 202 R N 2.381 122.907 120.500 0.044 0.000 2.437 202 R HA 0.422 4.761 4.340 -0.001 0.000 0.310 202 R C -1.366 175.022 176.300 0.146 0.000 0.955 202 R CA -0.465 55.647 56.100 0.020 0.000 0.851 202 R CB 1.868 31.938 30.300 -0.383 0.000 1.161 202 R HN 0.648 nan 8.270 nan 0.000 0.446 203 c N 6.246 124.950 118.600 0.175 0.000 2.303 203 c HA 0.637 5.206 4.570 -0.001 0.000 0.326 203 c C -1.272 172.830 174.090 0.020 0.000 1.285 203 c CA -0.678 55.678 56.329 0.046 0.000 1.675 203 c CB -0.382 41.965 42.510 -0.270 0.000 2.289 203 c HN 0.824 nan 8.230 nan 0.000 0.512 204 W N 4.300 125.577 121.300 -0.038 0.000 2.632 204 W HA 0.659 5.319 4.660 0.000 0.000 0.328 204 W C -0.184 176.428 176.519 0.155 0.000 1.044 204 W CA -0.800 56.605 57.345 0.100 0.000 1.225 204 W CB 1.121 30.617 29.460 0.059 0.000 1.396 204 W HN 0.915 nan 8.180 nan 0.000 0.499 205 A N 4.242 127.348 122.820 0.475 0.000 2.287 205 A HA 0.849 5.168 4.320 -0.001 0.000 0.317 205 A C -1.075 176.856 177.584 0.577 0.000 1.220 205 A CA -0.604 51.697 52.037 0.441 0.000 0.835 205 A CB 0.416 19.602 19.000 0.310 0.000 1.180 205 A HN 0.724 nan 8.150 nan 0.000 0.500 206 L N 1.518 123.008 121.223 0.445 0.000 2.333 206 L HA 0.654 4.993 4.340 -0.001 0.000 0.269 206 L C 1.172 178.168 176.870 0.210 0.000 1.010 206 L CA -0.483 54.536 54.840 0.298 0.000 0.818 206 L CB 1.738 43.923 42.059 0.210 0.000 1.306 206 L HN 1.122 nan 8.230 nan 0.000 0.430 207 G N 2.297 111.129 108.800 0.053 0.000 2.393 207 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.299 207 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.299 207 G C -0.476 174.464 174.900 0.067 0.000 0.990 207 G CA 0.585 45.686 45.100 0.002 0.000 1.118 207 G HN 0.547 nan 8.290 nan 0.000 0.513 208 F N -1.378 118.644 119.950 0.120 0.000 2.523 208 F HA 0.903 5.430 4.527 -0.001 0.000 0.329 208 F C -0.402 175.576 175.800 0.296 0.000 1.061 208 F CA -3.222 54.819 58.000 0.069 0.000 0.967 208 F CB 1.452 40.407 39.000 -0.075 0.000 1.218 208 F HN 0.231 nan 8.300 nan 0.000 0.480 209 Y N 2.152 122.701 120.300 0.415 0.000 2.521 209 Y HA 0.423 4.975 4.550 0.002 0.000 0.332 209 Y C -2.629 173.612 175.900 0.569 0.000 1.121 209 Y CA -2.036 56.356 58.100 0.487 0.000 1.037 209 Y CB 2.211 40.810 38.460 0.232 0.000 1.330 209 Y HN 0.356 nan 8.280 nan 0.000 0.452 210 P HA 0.011 nan 4.420 nan 0.000 0.198 210 P C -0.113 177.349 177.300 0.270 0.000 1.043 210 P CA 3.302 66.032 63.100 -0.616 0.000 0.892 210 P CB 0.387 31.848 31.700 -0.398 0.000 0.701 211 A N -3.706 119.215 122.820 0.168 0.000 2.604 211 A HA 0.131 4.450 4.320 -0.001 0.000 0.157 211 A C 0.049 177.643 177.584 0.016 0.000 1.680 211 A CA -0.065 52.031 52.037 0.098 0.000 1.227 211 A CB -0.818 17.593 19.000 -0.981 0.000 1.493 211 A HN 0.132 nan 8.150 nan 0.000 0.453 212 D N 0.718 121.035 120.400 -0.137 0.000 2.401 212 D HA 0.510 5.149 4.640 -0.001 0.000 0.254 212 D C -0.452 175.640 176.300 -0.347 0.000 1.192 212 D CA 1.167 55.032 54.000 -0.224 0.000 0.885 212 D CB 0.443 41.103 40.800 -0.233 0.000 1.147 212 D HN 0.426 nan 8.370 nan 0.000 0.478 213 I N 1.335 121.731 120.570 -0.290 0.000 2.984 213 I HA 0.281 4.450 4.170 -0.001 0.000 0.303 213 I C -1.352 174.633 176.117 -0.219 0.000 1.381 213 I CA -0.397 60.705 61.300 -0.329 0.000 0.988 213 I CB 2.277 39.951 38.000 -0.543 0.000 1.307 213 I HN 0.123 nan 8.210 nan 0.000 0.460 214 T N 6.183 120.629 114.554 -0.181 0.000 2.906 214 T HA 0.511 4.860 4.350 -0.001 0.000 0.302 214 T C -0.798 173.833 174.700 -0.115 0.000 1.002 214 T CA -0.352 61.671 62.100 -0.128 0.000 0.988 214 T CB 0.887 69.692 68.868 -0.104 0.000 0.972 214 T HN 0.255 nan 8.240 nan 0.000 0.447 215 L N 3.364 124.525 121.223 -0.104 0.000 2.275 215 L HA 0.590 4.929 4.340 -0.001 0.000 0.288 215 L C 0.166 176.984 176.870 -0.087 0.000 1.046 215 L CA -0.539 54.234 54.840 -0.111 0.000 0.805 215 L CB 1.255 43.256 42.059 -0.097 0.000 1.193 215 L HN 0.551 nan 8.230 nan 0.000 0.426 216 T N 1.539 116.027 114.554 -0.110 0.000 2.965 216 T HA 0.237 4.587 4.350 -0.001 0.000 0.306 216 T C -0.877 173.814 174.700 -0.014 0.000 0.991 216 T CA -0.459 61.623 62.100 -0.031 0.000 1.001 216 T CB 0.493 69.354 68.868 -0.012 0.000 0.984 216 T HN 0.345 nan 8.240 nan 0.000 0.446 217 W N 3.337 124.669 121.300 0.054 0.000 2.356 217 W HA 0.373 5.033 4.660 0.000 0.000 0.311 217 W C 0.700 177.274 176.519 0.092 0.000 1.328 217 W CA -0.458 56.942 57.345 0.092 0.000 1.251 217 W CB 0.629 30.152 29.460 0.104 0.000 1.280 217 W HN 0.454 nan 8.180 nan 0.000 0.524 218 Q N 2.792 122.831 119.800 0.398 0.000 2.387 218 Q HA 0.572 4.911 4.340 -0.001 0.000 0.273 218 Q C -1.498 174.579 176.000 0.129 0.000 1.089 218 Q CA -1.494 54.433 55.803 0.207 0.000 0.824 218 Q CB 2.752 31.554 28.738 0.108 0.000 1.367 218 Q HN 0.294 nan 8.270 nan 0.000 0.443 219 L N 2.530 123.738 121.223 -0.025 0.000 2.325 219 L HA 0.422 4.762 4.340 -0.001 0.000 0.281 219 L C -0.385 176.388 176.870 -0.160 0.000 1.004 219 L CA 0.163 54.847 54.840 -0.260 0.000 0.823 219 L CB 0.918 42.753 42.059 -0.374 0.000 1.236 219 L HN 0.670 nan 8.230 nan 0.000 0.415 220 N N 3.912 122.517 118.700 -0.158 0.000 2.857 220 N HA -0.217 4.523 4.740 -0.001 0.000 0.242 220 N C 0.838 176.325 175.510 -0.039 0.000 0.983 220 N CA 1.575 54.574 53.050 -0.085 0.000 0.934 220 N CB -1.263 37.173 38.487 -0.085 0.000 1.115 220 N HN 1.289 nan 8.380 nan 0.000 0.593 221 G N -0.353 108.432 108.800 -0.025 0.000 2.164 221 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.154 221 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.154 221 G C -0.562 174.337 174.900 -0.001 0.000 1.014 221 G CA 0.161 45.258 45.100 -0.005 0.000 0.683 221 G HN 0.657 nan 8.290 nan 0.000 0.500 222 E N 0.735 120.934 120.200 -0.003 0.000 2.272 222 E HA 0.550 4.900 4.350 -0.001 0.000 0.269 222 E C -1.086 175.529 176.600 0.025 0.000 0.877 222 E CA -1.107 55.297 56.400 0.006 0.000 0.755 222 E CB 1.834 31.533 29.700 -0.003 0.000 1.192 222 E HN 0.044 nan 8.360 nan 0.000 0.422 223 D N 1.383 121.803 120.400 0.032 0.000 2.461 223 D HA 0.018 4.658 4.640 -0.001 0.000 0.231 223 D C -0.514 175.826 176.300 0.067 0.000 1.208 223 D CA 1.079 55.110 54.000 0.051 0.000 0.879 223 D CB 0.482 41.302 40.800 0.033 0.000 1.220 223 D HN 0.346 nan 8.370 nan 0.000 0.480 224 L N 1.775 123.055 121.223 0.095 0.000 2.392 224 L HA 0.156 4.495 4.340 -0.001 0.000 0.262 224 L C 0.046 176.977 176.870 0.103 0.000 1.498 224 L CA -0.208 54.694 54.840 0.104 0.000 0.820 224 L CB 1.024 43.174 42.059 0.152 0.000 0.990 224 L HN 0.422 nan 8.230 nan 0.000 0.520 225 T N -2.423 112.171 114.554 0.066 0.000 3.044 225 T HA 0.052 4.402 4.350 -0.001 0.000 0.260 225 T C 1.373 176.092 174.700 0.033 0.000 1.019 225 T CA 0.167 62.298 62.100 0.053 0.000 0.921 225 T CB 0.369 69.258 68.868 0.034 0.000 1.053 225 T HN 0.379 nan 8.240 nan 0.000 0.533 226 Q N 1.700 121.517 119.800 0.027 0.000 2.451 226 Q HA 0.027 4.367 4.340 -0.001 0.000 0.206 226 Q C 0.013 176.022 176.000 0.015 0.000 0.947 226 Q CA 0.616 56.428 55.803 0.015 0.000 0.937 226 Q CB 0.291 29.036 28.738 0.011 0.000 1.025 226 Q HN 0.547 nan 8.270 nan 0.000 0.511 227 D N 0.053 120.467 120.400 0.024 0.000 2.992 227 D HA 0.148 4.788 4.640 -0.001 0.000 0.372 227 D C -0.649 175.666 176.300 0.025 0.000 1.374 227 D CA -0.079 53.931 54.000 0.016 0.000 0.769 227 D CB -0.020 40.786 40.800 0.011 0.000 1.215 227 D HN 0.077 nan 8.370 nan 0.000 0.473 228 M N 0.924 120.549 119.600 0.041 0.000 2.151 228 M HA 0.313 4.793 4.480 -0.001 0.000 0.290 228 M C -1.101 175.236 176.300 0.061 0.000 0.965 228 M CA -0.388 54.958 55.300 0.076 0.000 0.930 228 M CB 2.739 35.418 32.600 0.132 0.000 1.560 228 M HN -0.095 nan 8.290 nan 0.000 0.438 229 E N 4.067 124.313 120.200 0.076 0.000 2.366 229 E HA 0.549 4.898 4.350 -0.001 0.000 0.266 229 E C -1.628 174.970 176.600 -0.004 0.000 1.051 229 E CA -0.198 56.237 56.400 0.058 0.000 0.884 229 E CB 0.950 30.728 29.700 0.130 0.000 1.006 229 E HN 0.729 nan 8.360 nan 0.000 0.417 230 L N 3.125 124.245 121.223 -0.173 0.000 2.415 230 L HA 0.535 4.874 4.340 -0.001 0.000 0.256 230 L C -0.839 175.674 176.870 -0.595 0.000 1.010 230 L CA -1.295 53.319 54.840 -0.377 0.000 0.826 230 L CB 1.960 43.891 42.059 -0.214 0.000 1.405 230 L HN 0.419 nan 8.230 nan 0.000 0.410 231 V N -2.409 117.012 119.914 -0.821 0.000 2.815 231 V HA 0.566 4.686 4.120 -0.001 0.000 0.314 231 V C -0.352 175.522 176.094 -0.368 0.000 1.064 231 V CA -0.900 61.000 62.300 -0.666 0.000 0.952 231 V CB 1.859 33.108 31.823 -0.956 0.000 1.020 231 V HN 0.606 nan 8.190 nan 0.000 0.439 232 E N 1.563 121.629 120.200 -0.222 0.000 2.344 232 E HA 0.216 4.565 4.350 -0.001 0.000 0.270 232 E C 0.282 176.828 176.600 -0.089 0.000 1.021 232 E CA 0.033 56.354 56.400 -0.131 0.000 0.887 232 E CB 0.928 30.578 29.700 -0.084 0.000 0.997 232 E HN 0.861 nan 8.360 nan 0.000 0.429 233 T N 4.275 118.797 114.554 -0.054 0.000 2.867 233 T HA -0.043 4.306 4.350 -0.001 0.000 0.290 233 T C 0.720 175.463 174.700 0.072 0.000 1.025 233 T CA 0.576 62.693 62.100 0.030 0.000 1.146 233 T CB -0.006 68.851 68.868 -0.018 0.000 1.024 233 T HN 0.359 nan 8.240 nan 0.000 0.519 234 R N 3.384 123.973 120.500 0.147 0.000 2.778 234 R HA 0.590 4.930 4.340 -0.001 0.000 0.277 234 R C -3.145 173.299 176.300 0.240 0.000 0.977 234 R CA -2.548 53.653 56.100 0.169 0.000 0.950 234 R CB 1.267 31.643 30.300 0.126 0.000 1.165 234 R HN 0.283 nan 8.270 nan 0.000 0.474 235 P HA 0.085 nan 4.420 nan 0.000 0.282 235 P C 0.032 177.326 177.300 -0.010 0.000 1.262 235 P CA -0.126 63.002 63.100 0.048 0.000 0.773 235 P CB 1.702 33.422 31.700 0.034 0.000 0.879 236 A N 3.698 126.467 122.820 -0.086 0.000 2.015 236 A HA 0.180 4.500 4.320 -0.001 0.000 0.219 236 A C 1.719 179.271 177.584 -0.053 0.000 1.163 236 A CA 1.692 53.697 52.037 -0.054 0.000 0.646 236 A CB -1.266 17.683 19.000 -0.086 0.000 0.806 236 A HN 0.697 nan 8.150 nan 0.000 0.448 237 G N -0.508 108.241 108.800 -0.086 0.000 2.218 237 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 237 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 237 G C 0.333 175.186 174.900 -0.078 0.000 0.994 237 G CA 0.917 45.978 45.100 -0.064 0.000 0.637 237 G HN 0.880 nan 8.290 nan 0.000 0.505 238 D N -0.683 119.657 120.400 -0.101 0.000 2.469 238 D HA 0.457 5.097 4.640 -0.001 0.000 0.215 238 D C 1.625 177.846 176.300 -0.132 0.000 1.154 238 D CA 0.716 54.658 54.000 -0.096 0.000 0.832 238 D CB -0.057 40.696 40.800 -0.079 0.000 1.008 238 D HN 1.534 nan 8.370 nan 0.000 0.506 239 G N -0.163 108.525 108.800 -0.186 0.000 2.176 239 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.232 239 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.232 239 G C 0.455 175.155 174.900 -0.334 0.000 0.986 239 G CA 0.273 45.227 45.100 -0.243 0.000 0.643 239 G HN 0.746 nan 8.290 nan 0.000 0.522 240 T N -1.364 112.998 114.554 -0.320 0.000 2.923 240 T HA 0.809 5.158 4.350 -0.001 0.000 0.281 240 T C -0.209 174.150 174.700 -0.568 0.000 0.995 240 T CA -0.768 61.140 62.100 -0.319 0.000 0.985 240 T CB 2.150 70.914 68.868 -0.174 0.000 1.114 240 T HN 0.292 nan 8.240 nan 0.000 0.548 241 F N 0.542 120.226 119.950 -0.444 0.000 2.598 241 F HA 0.617 5.145 4.527 0.001 0.000 0.327 241 F C 0.212 175.425 175.800 -0.979 0.000 1.057 241 F CA -0.757 56.845 58.000 -0.664 0.000 0.957 241 F CB 2.219 40.801 39.000 -0.698 0.000 1.278 241 F HN 0.819 nan 8.300 nan 0.000 0.484 242 Q N 1.124 120.812 119.800 -0.186 0.000 2.418 242 Q HA 0.669 5.008 4.340 -0.001 0.000 0.282 242 Q C -1.936 174.270 176.000 0.343 0.000 1.044 242 Q CA -1.212 54.667 55.803 0.127 0.000 0.813 242 Q CB 3.568 32.428 28.738 0.203 0.000 1.428 242 Q HN 0.690 nan 8.270 nan 0.000 0.402 243 K N 1.306 121.991 120.400 0.476 0.000 2.568 243 K HA 0.501 4.820 4.320 -0.001 0.000 0.273 243 K C -1.895 174.880 176.600 0.292 0.000 0.951 243 K CA -0.611 55.842 56.287 0.276 0.000 0.854 243 K CB 2.028 34.662 32.500 0.223 0.000 1.424 243 K HN 0.811 nan 8.250 nan 0.000 0.427 244 W N 1.041 122.343 121.300 0.005 0.000 2.950 244 W HA 0.830 5.489 4.660 -0.002 0.000 0.340 244 W C -1.754 174.676 176.519 -0.149 0.000 1.139 244 W CA -1.074 56.147 57.345 -0.206 0.000 1.188 244 W CB 1.434 30.447 29.460 -0.744 0.000 1.426 244 W HN 0.659 nan 8.180 nan 0.000 0.531 245 A N 2.446 125.451 122.820 0.307 0.000 2.374 245 A HA 0.717 5.036 4.320 -0.001 0.000 0.305 245 A C -0.781 177.140 177.584 0.561 0.000 1.053 245 A CA -0.531 51.691 52.037 0.307 0.000 0.726 245 A CB 1.565 20.654 19.000 0.148 0.000 1.229 245 A HN 0.825 nan 8.150 nan 0.000 0.431 246 S N 0.611 116.614 115.700 0.505 0.000 2.548 246 S HA 0.857 5.326 4.470 -0.001 0.000 0.286 246 S C -0.501 174.110 174.600 0.018 0.000 1.098 246 S CA -0.211 58.159 58.200 0.283 0.000 0.930 246 S CB 1.352 64.633 63.200 0.136 0.000 1.070 246 S HN 2.006 nan 8.310 nan 0.000 0.480 247 V N -0.628 119.059 119.914 -0.377 0.000 2.876 247 V HA 0.824 4.943 4.120 -0.001 0.000 0.312 247 V C -0.548 175.275 176.094 -0.451 0.000 1.085 247 V CA -0.975 61.078 62.300 -0.412 0.000 0.945 247 V CB 1.359 32.838 31.823 -0.573 0.000 1.017 247 V HN 0.802 nan 8.190 nan 0.000 0.428 248 V N 3.697 123.423 119.914 -0.313 0.000 2.461 248 V HA 0.579 4.699 4.120 -0.001 0.000 0.275 248 V C 0.120 175.991 176.094 -0.372 0.000 1.047 248 V CA -0.146 61.975 62.300 -0.299 0.000 0.955 248 V CB 1.249 32.963 31.823 -0.181 0.000 0.988 248 V HN 0.768 nan 8.190 nan 0.000 0.471 249 V N 6.899 126.551 119.914 -0.437 0.000 2.823 249 V HA 0.529 4.648 4.120 -0.001 0.000 0.312 249 V C -2.350 173.580 176.094 -0.272 0.000 1.072 249 V CA -1.883 60.119 62.300 -0.496 0.000 0.937 249 V CB 2.987 34.278 31.823 -0.886 0.000 1.013 249 V HN 0.752 nan 8.190 nan 0.000 0.430 250 P HA 0.197 nan 4.420 nan 0.000 0.280 250 P C -0.606 176.657 177.300 -0.063 0.000 1.244 250 P CA -0.414 62.638 63.100 -0.079 0.000 0.784 250 P CB 1.218 32.906 31.700 -0.019 0.000 0.913 251 L N 3.628 124.817 121.223 -0.056 0.000 2.559 251 L HA 0.202 4.541 4.340 -0.001 0.000 0.274 251 L C 1.551 178.424 176.870 0.005 0.000 1.205 251 L CA 2.305 57.124 54.840 -0.034 0.000 0.907 251 L CB -1.006 41.036 42.059 -0.028 0.000 1.153 251 L HN 0.887 nan 8.230 nan 0.000 0.490 252 G N 3.024 111.841 108.800 0.029 0.000 2.218 252 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 252 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 252 G C 0.935 175.881 174.900 0.078 0.000 0.994 252 G CA 0.195 45.326 45.100 0.053 0.000 0.637 252 G HN 0.521 nan 8.290 nan 0.000 0.505 253 K N 0.383 120.837 120.400 0.090 0.000 2.373 253 K HA 0.291 4.611 4.320 -0.001 0.000 0.200 253 K C 1.750 178.493 176.600 0.238 0.000 1.054 253 K CA 0.697 57.084 56.287 0.166 0.000 1.065 253 K CB 0.375 33.010 32.500 0.226 0.000 0.886 253 K HN 0.384 nan 8.250 nan 0.000 0.546 254 E N 1.517 121.800 120.200 0.138 0.000 2.149 254 E HA -0.233 4.116 4.350 -0.001 0.000 0.215 254 E C 1.578 178.365 176.600 0.311 0.000 1.055 254 E CA 1.567 58.057 56.400 0.151 0.000 0.870 254 E CB -0.134 29.694 29.700 0.213 0.000 0.764 254 E HN 0.145 nan 8.360 nan 0.000 0.463 255 Q N -0.111 119.855 119.800 0.277 0.000 2.515 255 Q HA -0.002 4.337 4.340 -0.001 0.000 0.212 255 Q C 0.622 176.752 176.000 0.217 0.000 0.970 255 Q CA 0.673 56.623 55.803 0.245 0.000 0.941 255 Q CB -0.281 28.557 28.738 0.167 0.000 0.998 255 Q HN 0.493 nan 8.270 nan 0.000 0.518 256 N N -0.822 118.019 118.700 0.235 0.000 2.336 256 N HA 0.025 4.764 4.740 -0.001 0.000 0.189 256 N C -0.817 174.667 175.510 -0.045 0.000 1.113 256 N CA -0.070 53.020 53.050 0.067 0.000 0.858 256 N CB 0.417 38.885 38.487 -0.033 0.000 0.970 256 N HN 0.086 nan 8.380 nan 0.000 0.471 257 Y N 0.485 120.880 120.300 0.159 0.000 2.364 257 Y HA 0.325 4.874 4.550 -0.001 0.000 0.340 257 Y C 0.479 176.664 175.900 0.476 0.000 0.975 257 Y CA -1.129 57.128 58.100 0.263 0.000 1.089 257 Y CB 1.574 40.084 38.460 0.085 0.000 1.192 257 Y HN -0.155 nan 8.280 nan 0.000 0.454 258 T N -1.071 113.816 114.554 0.554 0.000 2.924 258 T HA 0.527 4.876 4.350 -0.001 0.000 0.291 258 T C -1.050 173.686 174.700 0.059 0.000 1.045 258 T CA -0.877 61.413 62.100 0.317 0.000 1.015 258 T CB 1.504 70.457 68.868 0.142 0.000 1.103 258 T HN 0.763 nan 8.240 nan 0.000 0.496 259 c N 2.215 120.595 118.600 -0.367 0.000 2.281 259 c HA 0.870 5.439 4.570 -0.001 0.000 0.323 259 c C 0.637 174.550 174.090 -0.295 0.000 1.270 259 c CA -0.248 55.680 56.329 -0.668 0.000 1.559 259 c CB -1.105 40.716 42.510 -1.149 0.000 2.239 259 c HN 1.324 nan 8.230 nan 0.000 0.488 260 R N 4.489 124.871 120.500 -0.197 0.000 2.229 260 R HA 0.707 5.047 4.340 -0.001 0.000 0.328 260 R C -0.991 175.239 176.300 -0.115 0.000 1.009 260 R CA -0.237 55.797 56.100 -0.110 0.000 0.864 260 R CB 0.653 30.918 30.300 -0.059 0.000 1.085 260 R HN 0.854 nan 8.270 nan 0.000 0.453 261 V N 3.587 123.448 119.914 -0.089 0.000 2.357 261 V HA 0.340 4.460 4.120 -0.001 0.000 0.284 261 V C -0.236 175.828 176.094 -0.050 0.000 1.018 261 V CA -0.773 61.480 62.300 -0.080 0.000 0.841 261 V CB 1.247 33.034 31.823 -0.061 0.000 0.991 261 V HN 0.942 nan 8.190 nan 0.000 0.437 262 E N 3.998 124.161 120.200 -0.062 0.000 2.179 262 E HA 0.634 4.984 4.350 -0.001 0.000 0.275 262 E C -0.865 175.716 176.600 -0.031 0.000 0.945 262 E CA -0.562 55.812 56.400 -0.043 0.000 0.792 262 E CB 1.784 31.446 29.700 -0.063 0.000 1.125 262 E HN 0.680 nan 8.360 nan 0.000 0.397 263 H N 1.616 120.628 119.070 -0.095 0.000 3.094 263 H HA 0.072 4.628 4.556 0.000 0.000 0.346 263 H C -0.023 175.280 175.328 -0.041 0.000 1.238 263 H CA -0.356 55.633 56.048 -0.097 0.000 1.209 263 H CB 1.432 31.120 29.762 -0.124 0.000 1.911 263 H HN 0.632 nan 8.280 nan 0.000 0.540 264 E N 2.040 122.252 120.200 0.020 0.000 2.171 264 E HA -0.140 4.210 4.350 -0.001 0.000 0.197 264 E C 1.611 178.354 176.600 0.238 0.000 0.997 264 E CA 1.324 57.792 56.400 0.114 0.000 0.810 264 E CB 0.067 29.788 29.700 0.035 0.000 0.738 264 E HN 0.722 nan 8.360 nan 0.000 0.467 265 G N 0.714 109.769 108.800 0.424 0.000 2.534 265 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.217 265 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.217 265 G C 0.637 175.599 174.900 0.103 0.000 1.128 265 G CA 0.026 45.235 45.100 0.182 0.000 0.784 265 G HN 0.010 nan 8.290 nan 0.000 0.542 266 L N 1.253 122.541 121.223 0.108 0.000 2.289 266 L HA 0.278 4.617 4.340 -0.001 0.000 0.285 266 L C -0.856 176.043 176.870 0.049 0.000 1.049 266 L CA -1.884 52.993 54.840 0.062 0.000 0.804 266 L CB 1.860 43.951 42.059 0.054 0.000 1.195 266 L HN -0.051 nan 8.230 nan 0.000 0.428 267 P HA -0.099 nan 4.420 nan 0.000 0.214 267 P C -0.297 177.015 177.300 0.020 0.000 1.162 267 P CA 1.187 64.303 63.100 0.027 0.000 0.874 267 P CB 0.205 31.919 31.700 0.023 0.000 0.784 268 K N -0.403 120.008 120.400 0.017 0.000 2.259 268 K HA 0.626 4.945 4.320 -0.001 0.000 0.249 268 K C -2.970 173.636 176.600 0.011 0.000 0.942 268 K CA -2.594 53.700 56.287 0.011 0.000 0.816 268 K CB 1.261 33.766 32.500 0.009 0.000 1.155 268 K HN -0.221 nan 8.250 nan 0.000 0.428 269 P HA 0.005 nan 4.420 nan 0.000 0.268 269 P C -0.787 176.511 177.300 -0.002 0.000 1.208 269 P CA -0.202 62.896 63.100 -0.002 0.000 0.777 269 P CB 0.420 32.113 31.700 -0.012 0.000 0.875 270 L N 1.307 122.525 121.223 -0.008 0.000 2.312 270 L HA 0.290 4.629 4.340 -0.001 0.000 0.281 270 L C 0.398 177.256 176.870 -0.021 0.000 1.070 270 L CA -0.039 54.797 54.840 -0.006 0.000 0.805 270 L CB 1.003 43.062 42.059 -0.001 0.000 1.174 270 L HN 0.303 nan 8.230 nan 0.000 0.434 271 S N 2.471 118.167 115.700 -0.007 0.000 2.498 271 S HA 0.406 4.876 4.470 -0.001 0.000 0.324 271 S C -0.635 173.968 174.600 0.006 0.000 1.071 271 S CA -0.471 57.724 58.200 -0.007 0.000 1.113 271 S CB 1.268 64.475 63.200 0.011 0.000 0.976 271 S HN 0.443 nan 8.310 nan 0.000 0.462 272 Q N 2.814 122.602 119.800 -0.019 0.000 2.337 272 Q HA 0.534 4.874 4.340 -0.001 0.000 0.270 272 Q C -0.575 175.461 176.000 0.062 0.000 1.043 272 Q CA -0.379 55.436 55.803 0.020 0.000 0.794 272 Q CB 1.057 29.800 28.738 0.008 0.000 1.281 272 Q HN 0.583 nan 8.270 nan 0.000 0.446 273 R N 1.248 121.844 120.500 0.160 0.000 3.006 273 R HA 0.447 4.787 4.340 -0.001 0.000 0.235 273 R C -0.769 175.759 176.300 0.380 0.000 1.362 273 R CA -0.852 55.427 56.100 0.299 0.000 1.067 273 R CB 1.028 31.480 30.300 0.254 0.000 1.396 273 R HN 0.691 nan 8.270 nan 0.000 0.504 274 W N 1.484 122.915 121.300 0.219 0.000 2.218 274 W HA 0.143 4.803 4.660 -0.001 0.000 0.326 274 W C -1.087 175.500 176.519 0.113 0.000 1.276 274 W CA 0.017 57.460 57.345 0.164 0.000 1.210 274 W CB 0.835 30.375 29.460 0.134 0.000 1.143 274 W HN 0.491 nan 8.180 nan 0.000 0.563 275 E N 5.955 125.812 120.200 -0.571 0.000 2.621 275 E HA 0.103 4.452 4.350 -0.001 0.000 0.263 275 E C -1.934 174.085 176.600 -0.969 0.000 1.033 275 E CA -1.450 54.586 56.400 -0.606 0.000 0.778 275 E CB 1.697 31.261 29.700 -0.227 0.000 1.426 275 E HN 0.264 nan 8.360 nan 0.000 0.394 276 P HA -0.068 nan 4.420 nan 0.000 0.217 276 P C 0.151 177.221 177.300 -0.384 0.000 1.151 276 P CA 0.443 63.035 63.100 -0.846 0.000 0.828 276 P CB 0.486 31.903 31.700 -0.473 0.000 0.788 277 L N 0.000 121.052 121.223 -0.284 0.000 2.949 277 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 277 L CA 0.000 54.745 54.840 -0.159 0.000 0.813 277 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502