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 1hsa_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.875 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 S N -0.739 114.935 115.700 -0.043 0.000 2.387 2 S HA 0.328 4.796 4.470 -0.003 0.000 0.221 2 S C 0.787 175.164 174.600 -0.372 0.000 1.041 2 S CA 0.538 58.640 58.200 -0.162 0.000 0.959 2 S CB -0.157 63.020 63.200 -0.038 0.000 0.843 2 S HN 0.465 nan 8.310 nan 0.000 0.488 3 H N -0.278 118.812 119.070 0.033 0.000 2.908 3 H HA 0.618 5.173 4.556 -0.002 0.000 0.350 3 H C -0.809 174.562 175.328 0.071 0.000 1.217 3 H CA -0.251 55.824 56.048 0.046 0.000 1.168 3 H CB 1.822 31.604 29.762 0.034 0.000 1.891 3 H HN 0.402 nan 8.280 nan 0.000 0.566 4 S N 0.507 116.347 115.700 0.233 0.000 2.547 4 S HA 0.545 5.014 4.470 -0.003 0.000 0.270 4 S C -1.045 173.674 174.600 0.199 0.000 1.150 4 S CA -0.945 57.367 58.200 0.188 0.000 0.850 4 S CB 2.541 65.823 63.200 0.136 0.000 1.118 4 S HN 0.592 nan 8.310 nan 0.000 0.461 5 M N 1.889 121.607 119.600 0.197 0.000 2.464 5 M HA 0.712 5.190 4.480 -0.003 0.000 0.308 5 M C -1.724 174.638 176.300 0.104 0.000 1.127 5 M CA -0.411 55.008 55.300 0.198 0.000 0.913 5 M CB 1.711 34.477 32.600 0.277 0.000 1.689 5 M HN 0.820 nan 8.290 nan 0.000 0.445 6 R N 3.227 123.704 120.500 -0.038 0.000 2.548 6 R HA 0.409 4.747 4.340 -0.003 0.000 0.280 6 R C -2.238 173.729 176.300 -0.555 0.000 1.061 6 R CA -0.563 55.373 56.100 -0.272 0.000 0.915 6 R CB 1.625 31.762 30.300 -0.272 0.000 1.210 6 R HN 0.717 nan 8.270 nan 0.000 0.442 7 Y N 1.929 121.848 120.300 -0.635 0.000 2.364 7 Y HA 0.514 5.063 4.550 -0.002 0.000 0.340 7 Y C -0.215 175.131 175.900 -0.923 0.000 0.975 7 Y CA -0.637 57.060 58.100 -0.672 0.000 1.089 7 Y CB 1.556 39.590 38.460 -0.712 0.000 1.192 7 Y HN 0.366 nan 8.280 nan 0.000 0.454 8 F N 2.329 122.101 119.950 -0.296 0.000 2.458 8 F HA 0.536 5.062 4.527 -0.003 0.000 0.336 8 F C -0.399 175.164 175.800 -0.396 0.000 1.114 8 F CA -0.844 57.028 58.000 -0.214 0.000 0.987 8 F CB 1.188 40.159 39.000 -0.048 0.000 1.130 8 F HN 0.482 nan 8.300 nan 0.000 0.458 9 H N -0.304 118.899 119.070 0.221 0.000 2.679 9 H HA 0.676 5.230 4.556 -0.003 0.000 0.360 9 H C -1.005 174.415 175.328 0.153 0.000 1.105 9 H CA -1.034 55.098 56.048 0.140 0.000 1.196 9 H CB 2.020 31.964 29.762 0.302 0.000 1.636 9 H HN 0.443 nan 8.280 nan 0.000 0.531 10 T N 1.995 116.652 114.554 0.172 0.000 3.011 10 T HA 0.441 4.790 4.350 -0.003 0.000 0.303 10 T C -0.629 174.216 174.700 0.242 0.000 0.997 10 T CA -0.775 61.433 62.100 0.180 0.000 1.007 10 T CB 1.147 70.069 68.868 0.090 0.000 1.017 10 T HN 0.524 nan 8.240 nan 0.000 0.443 11 S N 2.092 117.971 115.700 0.298 0.000 2.473 11 S HA 0.745 5.213 4.470 -0.003 0.000 0.307 11 S C -0.554 174.158 174.600 0.186 0.000 1.094 11 S CA -0.670 57.709 58.200 0.298 0.000 1.070 11 S CB 1.315 64.690 63.200 0.293 0.000 1.019 11 S HN 0.532 nan 8.310 nan 0.000 0.480 12 V N 3.324 123.327 119.914 0.150 0.000 2.524 12 V HA 0.414 4.532 4.120 -0.003 0.000 0.297 12 V C 0.077 176.226 176.094 0.091 0.000 1.035 12 V CA -0.954 61.407 62.300 0.102 0.000 0.867 12 V CB 1.775 33.638 31.823 0.066 0.000 1.004 12 V HN 0.967 nan 8.190 nan 0.000 0.426 13 S N 4.857 120.612 115.700 0.091 0.000 2.585 13 S HA 0.559 5.027 4.470 -0.003 0.000 0.273 13 S C 0.034 174.662 174.600 0.047 0.000 1.339 13 S CA -0.681 57.566 58.200 0.077 0.000 1.028 13 S CB 0.797 64.057 63.200 0.100 0.000 0.906 13 S HN 0.719 nan 8.310 nan 0.000 0.528 14 R N 1.291 121.815 120.500 0.039 0.000 2.629 14 R HA 0.308 4.646 4.340 -0.003 0.000 0.277 14 R C -2.863 173.449 176.300 0.020 0.000 1.637 14 R CA -1.725 54.388 56.100 0.022 0.000 1.663 14 R CB 0.819 31.132 30.300 0.023 0.000 1.228 14 R HN 0.538 nan 8.270 nan 0.000 0.632 15 P HA -0.100 nan 4.420 nan 0.000 0.261 15 P C 0.840 178.147 177.300 0.011 0.000 1.173 15 P CA 1.184 64.296 63.100 0.019 0.000 0.760 15 P CB 0.710 32.422 31.700 0.021 0.000 0.783 16 G N 3.370 112.177 108.800 0.012 0.000 2.168 16 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.257 16 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.257 16 G C 0.891 175.796 174.900 0.007 0.000 0.997 16 G CA 0.421 45.526 45.100 0.008 0.000 0.708 16 G HN 0.620 nan 8.290 nan 0.000 0.520 17 R N -1.214 119.291 120.500 0.009 0.000 2.612 17 R HA 0.466 4.804 4.340 -0.003 0.000 0.260 17 R C 1.041 177.348 176.300 0.012 0.000 0.943 17 R CA 0.602 56.707 56.100 0.008 0.000 1.036 17 R CB 1.244 31.548 30.300 0.006 0.000 1.520 17 R HN 1.147 nan 8.270 nan 0.000 0.563 18 G N 1.181 109.991 108.800 0.016 0.000 2.343 18 G HA2 -0.048 3.911 3.960 -0.003 0.000 0.289 18 G HA3 -0.048 3.911 3.960 -0.003 0.000 0.289 18 G C -1.573 173.342 174.900 0.026 0.000 1.295 18 G CA -0.934 44.177 45.100 0.019 0.000 0.869 18 G HN 0.161 nan 8.290 nan 0.000 0.522 19 E N -0.015 120.203 120.200 0.029 0.000 2.392 19 E HA 0.497 4.845 4.350 -0.003 0.000 0.256 19 E C -2.389 174.242 176.600 0.051 0.000 1.145 19 E CA -1.287 55.134 56.400 0.036 0.000 0.929 19 E CB 0.376 30.098 29.700 0.036 0.000 0.998 19 E HN 0.199 nan 8.360 nan 0.000 0.442 20 P HA -0.025 nan 4.420 nan 0.000 0.266 20 P C -0.886 176.486 177.300 0.119 0.000 1.195 20 P CA 0.005 63.157 63.100 0.087 0.000 0.768 20 P CB 0.451 32.205 31.700 0.091 0.000 0.838 21 R N 2.947 123.521 120.500 0.124 0.000 2.340 21 R HA 0.474 4.813 4.340 -0.003 0.000 0.300 21 R C -1.407 175.041 176.300 0.247 0.000 1.069 21 R CA -0.107 56.080 56.100 0.145 0.000 0.984 21 R CB -0.250 30.102 30.300 0.087 0.000 1.003 21 R HN 0.345 nan 8.270 nan 0.000 0.459 22 F N 6.005 126.018 119.950 0.106 0.000 2.518 22 F HA 0.578 5.103 4.527 -0.003 0.000 0.323 22 F C -1.360 174.548 175.800 0.181 0.000 1.129 22 F CA -1.095 56.999 58.000 0.157 0.000 0.920 22 F CB 1.045 40.165 39.000 0.201 0.000 1.160 22 F HN 0.418 nan 8.300 nan 0.000 0.440 23 I N 5.215 125.549 120.570 -0.392 0.000 2.499 23 I HA 0.375 4.544 4.170 -0.003 0.000 0.288 23 I C -0.660 175.161 176.117 -0.494 0.000 1.048 23 I CA -0.583 60.510 61.300 -0.345 0.000 1.062 23 I CB 2.395 40.316 38.000 -0.132 0.000 1.238 23 I HN 0.600 nan 8.210 nan 0.000 0.426 24 T N 6.007 120.332 114.554 -0.382 0.000 2.900 24 T HA 0.797 5.146 4.350 -0.003 0.000 0.295 24 T C -1.133 173.522 174.700 -0.076 0.000 1.044 24 T CA -0.477 61.480 62.100 -0.237 0.000 0.995 24 T CB 1.518 70.262 68.868 -0.207 0.000 1.072 24 T HN 0.446 nan 8.240 nan 0.000 0.473 25 V N 1.100 120.996 119.914 -0.029 0.000 3.007 25 V HA 1.046 5.164 4.120 -0.003 0.000 0.311 25 V C 0.044 176.127 176.094 -0.018 0.000 1.120 25 V CA -0.751 61.526 62.300 -0.038 0.000 0.980 25 V CB 1.623 33.433 31.823 -0.023 0.000 1.033 25 V HN 1.137 nan 8.190 nan 0.000 0.429 26 G N 0.976 109.604 108.800 -0.287 0.000 2.482 26 G HA2 0.734 4.693 3.960 -0.003 0.000 0.317 26 G HA3 0.734 4.693 3.960 -0.003 0.000 0.317 26 G C -2.112 172.595 174.900 -0.322 0.000 1.241 26 G CA -0.723 44.073 45.100 -0.506 0.000 0.967 26 G HN 0.688 nan 8.290 nan 0.000 0.482 27 Y N -0.189 120.182 120.300 0.119 0.000 2.477 27 Y HA 0.528 5.077 4.550 -0.002 0.000 0.347 27 Y C -0.158 175.988 175.900 0.411 0.000 0.981 27 Y CA -0.761 57.564 58.100 0.376 0.000 1.033 27 Y CB 2.920 41.567 38.460 0.312 0.000 1.245 27 Y HN 0.364 nan 8.280 nan 0.000 0.455 28 V N 4.328 124.568 119.914 0.543 0.000 2.384 28 V HA 0.277 4.395 4.120 -0.003 0.000 0.287 28 V C -0.204 176.125 176.094 0.391 0.000 1.020 28 V CA -0.697 61.800 62.300 0.327 0.000 0.850 28 V CB 0.924 32.817 31.823 0.116 0.000 0.987 28 V HN 0.982 nan 8.190 nan 0.000 0.436 29 D N 3.353 123.944 120.400 0.318 0.000 3.740 29 D HA -0.242 4.396 4.640 -0.003 0.000 0.147 29 D C 0.540 177.029 176.300 0.314 0.000 0.885 29 D CA 1.898 56.059 54.000 0.268 0.000 1.051 29 D CB -0.275 40.700 40.800 0.293 0.000 0.480 29 D HN 0.715 nan 8.370 nan 0.000 0.469 30 D N 0.647 121.262 120.400 0.358 0.000 2.388 30 D HA 0.118 4.756 4.640 -0.003 0.000 0.221 30 D C -0.263 176.482 176.300 0.742 0.000 1.133 30 D CA 0.347 54.611 54.000 0.439 0.000 0.831 30 D CB 0.220 41.170 40.800 0.251 0.000 0.962 30 D HN 0.061 nan 8.370 nan 0.000 0.502 31 T N 1.673 116.657 114.554 0.716 0.000 2.743 31 T HA 0.248 4.597 4.350 -0.003 0.000 0.292 31 T C 0.206 175.125 174.700 0.366 0.000 0.972 31 T CA -0.619 61.810 62.100 0.548 0.000 0.967 31 T CB 1.597 70.779 68.868 0.523 0.000 0.926 31 T HN -0.004 nan 8.240 nan 0.000 0.459 32 L N 5.120 126.346 121.223 0.006 0.000 2.499 32 L HA 0.300 4.638 4.340 -0.003 0.000 0.273 32 L C 0.405 177.180 176.870 -0.160 0.000 1.195 32 L CA 0.456 54.989 54.840 -0.511 0.000 0.882 32 L CB -0.140 41.621 42.059 -0.496 0.000 1.133 32 L HN 0.749 nan 8.230 nan 0.000 0.483 33 F N 4.882 124.612 119.950 -0.367 0.000 2.834 33 F HA 0.525 5.050 4.527 -0.003 0.000 0.332 33 F C -0.396 175.268 175.800 -0.228 0.000 1.056 33 F CA -0.053 57.709 58.000 -0.396 0.000 1.178 33 F CB -0.166 38.513 39.000 -0.535 0.000 1.037 33 F HN 0.191 nan 8.300 nan 0.000 0.580 34 V N 0.526 120.111 119.914 -0.548 0.000 3.087 34 V HA 0.885 5.004 4.120 -0.003 0.000 0.306 34 V C -1.224 174.745 176.094 -0.208 0.000 1.187 34 V CA -1.185 60.940 62.300 -0.292 0.000 0.999 34 V CB 1.862 33.507 31.823 -0.297 0.000 1.049 34 V HN 0.537 nan 8.190 nan 0.000 0.431 35 R N 1.905 122.371 120.500 -0.057 0.000 2.668 35 R HA 0.861 5.199 4.340 -0.003 0.000 0.272 35 R C -1.862 174.494 176.300 0.093 0.000 1.019 35 R CA -0.638 55.447 56.100 -0.025 0.000 0.894 35 R CB 1.724 31.980 30.300 -0.074 0.000 1.228 35 R HN 1.012 nan 8.270 nan 0.000 0.460 36 F N 1.679 121.595 119.950 -0.057 0.000 2.562 36 F HA 0.472 4.998 4.527 -0.003 0.000 0.319 36 F C -1.573 174.193 175.800 -0.056 0.000 1.154 36 F CA -0.709 57.284 58.000 -0.012 0.000 0.931 36 F CB 2.160 41.194 39.000 0.056 0.000 1.198 36 F HN 0.720 nan 8.300 nan 0.000 0.444 37 D N 3.096 123.168 120.400 -0.547 0.000 2.481 37 D HA 0.187 4.825 4.640 -0.003 0.000 0.246 37 D C 0.775 176.759 176.300 -0.526 0.000 1.109 37 D CA -0.004 53.783 54.000 -0.354 0.000 0.845 37 D CB 2.106 42.776 40.800 -0.216 0.000 1.160 37 D HN 0.545 nan 8.370 nan 0.000 0.534 38 S N 2.503 118.112 115.700 -0.151 0.000 2.440 38 S HA -0.213 4.256 4.470 -0.003 0.000 0.238 38 S C 1.270 175.849 174.600 -0.035 0.000 1.010 38 S CA 1.014 59.239 58.200 0.042 0.000 0.972 38 S CB -0.006 63.412 63.200 0.363 0.000 0.774 38 S HN 0.462 nan 8.310 nan 0.000 0.501 39 D N 1.693 122.059 120.400 -0.056 0.000 2.349 39 D HA 0.399 5.037 4.640 -0.003 0.000 0.224 39 D C 0.695 176.950 176.300 -0.076 0.000 1.029 39 D CA 0.455 54.429 54.000 -0.043 0.000 0.879 39 D CB -0.071 40.712 40.800 -0.027 0.000 0.906 39 D HN 0.639 nan 8.370 nan 0.000 0.528 40 A N 0.190 122.927 122.820 -0.137 0.000 2.425 40 A HA 0.541 4.859 4.320 -0.003 0.000 0.242 40 A C 0.455 177.986 177.584 -0.088 0.000 1.077 40 A CA -0.052 51.906 52.037 -0.132 0.000 0.781 40 A CB 0.288 19.167 19.000 -0.202 0.000 1.020 40 A HN 0.270 nan 8.150 nan 0.000 0.494 41 A N 1.800 124.580 122.820 -0.067 0.000 2.476 41 A HA 0.477 4.796 4.320 -0.003 0.000 0.275 41 A C 0.936 178.495 177.584 -0.042 0.000 1.133 41 A CA 0.552 52.563 52.037 -0.043 0.000 0.797 41 A CB -1.147 17.830 19.000 -0.037 0.000 1.081 41 A HN 2.111 nan 8.150 nan 0.000 0.510 42 S N 1.862 117.547 115.700 -0.024 0.000 3.797 42 S HA -0.104 4.364 4.470 -0.003 0.000 0.374 42 S C -1.852 172.742 174.600 -0.010 0.000 0.970 42 S CA 0.297 58.494 58.200 -0.004 0.000 1.177 42 S CB -2.050 61.149 63.200 -0.001 0.000 0.891 42 S HN 0.944 nan 8.310 nan 0.000 0.491 43 P HA 0.040 nan 4.420 nan 0.000 0.257 43 P C -0.001 177.340 177.300 0.068 0.000 1.162 43 P CA 0.705 63.711 63.100 -0.157 0.000 0.762 43 P CB 0.350 31.838 31.700 -0.353 0.000 0.753 44 R N 2.135 122.650 120.500 0.025 0.000 2.795 44 R HA 0.346 4.684 4.340 -0.003 0.000 0.275 44 R C 0.070 176.556 176.300 0.309 0.000 0.981 44 R CA -1.048 55.196 56.100 0.240 0.000 0.917 44 R CB 1.655 32.037 30.300 0.136 0.000 1.202 44 R HN 0.534 nan 8.270 nan 0.000 0.469 45 E N 1.759 122.268 120.200 0.514 0.000 2.360 45 E HA 0.045 4.393 4.350 -0.003 0.000 0.269 45 E C -0.813 175.978 176.600 0.318 0.000 1.022 45 E CA 0.273 56.948 56.400 0.458 0.000 0.887 45 E CB 0.769 30.720 29.700 0.419 0.000 0.990 45 E HN 0.344 nan 8.360 nan 0.000 0.426 46 E N 4.156 124.455 120.200 0.165 0.000 2.288 46 E HA 0.350 4.699 4.350 -0.003 0.000 0.268 46 E C -2.421 174.149 176.600 -0.049 0.000 0.885 46 E CA -2.286 54.075 56.400 -0.065 0.000 0.767 46 E CB 1.981 31.615 29.700 -0.109 0.000 1.220 46 E HN 0.429 nan 8.360 nan 0.000 0.427 47 P HA 0.101 nan 4.420 nan 0.000 0.271 47 P C -0.261 176.962 177.300 -0.129 0.000 1.216 47 P CA -0.186 62.853 63.100 -0.101 0.000 0.771 47 P CB 0.971 32.533 31.700 -0.228 0.000 0.864 48 R N 0.933 121.349 120.500 -0.140 0.000 2.531 48 R HA 0.437 4.776 4.340 -0.003 0.000 0.316 48 R C 0.206 176.373 176.300 -0.221 0.000 0.955 48 R CA -0.275 55.723 56.100 -0.170 0.000 1.120 48 R CB 0.681 30.878 30.300 -0.172 0.000 1.361 48 R HN 0.544 nan 8.270 nan 0.000 0.534 49 A N 1.510 124.123 122.820 -0.345 0.000 2.401 49 A HA 0.599 4.917 4.320 -0.003 0.000 0.310 49 A C -2.011 175.251 177.584 -0.537 0.000 1.075 49 A CA -1.349 50.351 52.037 -0.561 0.000 0.746 49 A CB 1.877 20.167 19.000 -1.184 0.000 1.277 49 A HN -0.173 nan 8.150 nan 0.000 0.425 50 P HA -0.127 nan 4.420 nan 0.000 0.218 50 P C 1.157 178.432 177.300 -0.042 0.000 1.149 50 P CA 1.333 64.352 63.100 -0.135 0.000 0.817 50 P CB -0.123 31.565 31.700 -0.021 0.000 0.785 51 W N -0.684 120.637 121.300 0.035 0.000 3.077 51 W HA 0.152 4.810 4.660 -0.003 0.000 0.245 51 W C 1.147 177.708 176.519 0.069 0.000 1.316 51 W CA -0.359 57.010 57.345 0.039 0.000 1.537 51 W CB -1.060 28.409 29.460 0.014 0.000 1.131 51 W HN -0.120 nan 8.180 nan 0.000 0.695 52 I N 1.433 122.007 120.570 0.007 0.000 3.645 52 I HA 0.012 4.181 4.170 -0.003 0.000 0.300 52 I C 2.093 178.377 176.117 0.278 0.000 1.260 52 I CA 0.879 62.259 61.300 0.134 0.000 1.365 52 I CB -0.115 37.876 38.000 -0.015 0.000 1.077 52 I HN -0.183 nan 8.210 nan 0.000 0.439 53 E N 0.468 120.777 120.200 0.181 0.000 2.265 53 E HA -0.260 4.089 4.350 -0.003 0.000 0.196 53 E C 1.756 178.503 176.600 0.245 0.000 0.996 53 E CA 1.065 57.583 56.400 0.195 0.000 0.832 53 E CB -0.162 29.555 29.700 0.028 0.000 0.756 53 E HN 0.680 nan 8.360 nan 0.000 0.491 54 Q N 0.996 120.919 119.800 0.206 0.000 2.500 54 Q HA -0.043 4.295 4.340 -0.003 0.000 0.213 54 Q C 0.126 176.245 176.000 0.198 0.000 0.974 54 Q CA 0.555 56.464 55.803 0.177 0.000 0.918 54 Q CB 0.067 28.890 28.738 0.142 0.000 0.980 54 Q HN 0.073 nan 8.270 nan 0.000 0.505 55 E N 1.736 122.068 120.200 0.220 0.000 2.383 55 E HA 0.192 4.541 4.350 -0.003 0.000 0.264 55 E C 0.251 177.011 176.600 0.267 0.000 1.050 55 E CA 0.415 56.839 56.400 0.039 0.000 0.896 55 E CB 0.817 30.140 29.700 -0.628 0.000 0.982 55 E HN 0.364 nan 8.360 nan 0.000 0.424 56 G N 2.517 111.431 108.800 0.189 0.000 2.651 56 G HA2 0.121 4.079 3.960 -0.003 0.000 0.260 56 G HA3 0.121 4.079 3.960 -0.003 0.000 0.260 56 G C -1.637 173.482 174.900 0.365 0.000 1.216 56 G CA -0.892 44.363 45.100 0.258 0.000 0.913 56 G HN 0.294 nan 8.290 nan 0.000 0.535 57 P HA -0.115 nan 4.420 nan 0.000 0.215 57 P C 1.848 179.310 177.300 0.269 0.000 1.153 57 P CA 1.510 64.813 63.100 0.338 0.000 0.853 57 P CB 0.169 31.997 31.700 0.213 0.000 0.788 58 E N -0.569 119.744 120.200 0.189 0.000 2.265 58 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 58 E C 1.955 178.614 176.600 0.098 0.000 0.996 58 E CA 1.331 57.810 56.400 0.131 0.000 0.832 58 E CB -1.519 28.249 29.700 0.113 0.000 0.756 58 E HN 0.366 nan 8.360 nan 0.000 0.491 59 Y N 0.309 120.567 120.300 -0.070 0.000 2.184 59 Y HA -0.109 4.439 4.550 -0.003 0.000 0.290 59 Y C 1.886 177.571 175.900 -0.358 0.000 1.129 59 Y CA 1.781 59.718 58.100 -0.272 0.000 1.144 59 Y CB -0.549 37.660 38.460 -0.419 0.000 0.995 59 Y HN -0.049 nan 8.280 nan 0.000 0.513 60 W N 1.011 122.474 121.300 0.270 0.000 2.374 60 W HA -0.150 4.509 4.660 -0.003 0.000 0.288 60 W C 1.989 178.536 176.519 0.048 0.000 1.218 60 W CA 0.973 58.412 57.345 0.156 0.000 1.245 60 W CB -0.230 29.339 29.460 0.183 0.000 1.126 60 W HN 0.101 nan 8.180 nan 0.000 0.545 61 D N -0.271 120.238 120.400 0.181 0.000 2.097 61 D HA -0.149 4.490 4.640 -0.003 0.000 0.197 61 D C 2.057 178.355 176.300 -0.002 0.000 0.984 61 D CA 1.190 55.248 54.000 0.098 0.000 0.826 61 D CB -0.627 40.228 40.800 0.091 0.000 0.973 61 D HN 0.104 nan 8.370 nan 0.000 0.460 62 R N 0.741 121.195 120.500 -0.077 0.000 2.081 62 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 62 R C 1.822 178.002 176.300 -0.199 0.000 1.131 62 R CA 1.166 57.182 56.100 -0.140 0.000 0.960 62 R CB 0.138 30.326 30.300 -0.187 0.000 0.856 62 R HN 0.022 nan 8.270 nan 0.000 0.436 63 E N -0.060 119.967 120.200 -0.288 0.000 2.051 63 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 63 E C 2.009 178.510 176.600 -0.165 0.000 0.991 63 E CA 1.841 58.062 56.400 -0.298 0.000 0.799 63 E CB -0.666 28.786 29.700 -0.414 0.000 0.748 63 E HN 0.354 nan 8.360 nan 0.000 0.449 64 T N 1.836 116.368 114.554 -0.036 0.000 2.720 64 T HA -0.183 4.165 4.350 -0.003 0.000 0.268 64 T C 1.957 176.593 174.700 -0.108 0.000 1.037 64 T CA 1.468 63.573 62.100 0.009 0.000 1.144 64 T CB -0.158 68.813 68.868 0.173 0.000 0.864 64 T HN 0.233 nan 8.240 nan 0.000 0.444 65 Q N 0.026 119.773 119.800 -0.088 0.000 2.084 65 Q HA -0.009 4.330 4.340 -0.003 0.000 0.202 65 Q C 2.400 178.301 176.000 -0.165 0.000 0.978 65 Q CA 1.179 56.920 55.803 -0.103 0.000 0.844 65 Q CB -0.290 28.399 28.738 -0.082 0.000 0.898 65 Q HN 0.533 nan 8.270 nan 0.000 0.426 66 I N -0.147 120.308 120.570 -0.192 0.000 2.226 66 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 66 I C 2.300 178.268 176.117 -0.248 0.000 1.100 66 I CA 0.665 61.839 61.300 -0.211 0.000 1.374 66 I CB -0.315 37.552 38.000 -0.222 0.000 1.057 66 I HN 0.336 nan 8.210 nan 0.000 0.413 67 C N 0.865 119.962 119.300 -0.340 0.000 2.446 67 C HA -0.116 4.342 4.460 -0.003 0.000 0.277 67 C C 2.755 177.400 174.990 -0.575 0.000 1.275 67 C CA 0.687 59.417 59.018 -0.481 0.000 1.727 67 C CB -0.858 26.220 27.740 -1.105 0.000 2.010 67 C HN 0.421 nan 8.230 nan 0.000 0.486 68 K N 1.183 121.283 120.400 -0.500 0.000 2.097 68 K HA -0.116 4.203 4.320 -0.003 0.000 0.206 68 K C 2.184 178.639 176.600 -0.241 0.000 1.049 68 K CA 1.572 57.711 56.287 -0.247 0.000 0.933 68 K CB -0.280 32.170 32.500 -0.084 0.000 0.717 68 K HN 0.497 nan 8.250 nan 0.000 0.442 69 A N 1.550 124.230 122.820 -0.233 0.000 1.930 69 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 69 A C 2.026 179.450 177.584 -0.267 0.000 1.175 69 A CA 1.234 53.146 52.037 -0.207 0.000 0.627 69 A CB -0.193 18.703 19.000 -0.174 0.000 0.815 69 A HN 0.077 nan 8.150 nan 0.000 0.443 70 K N -0.276 119.915 120.400 -0.349 0.000 2.155 70 K HA 0.015 4.333 4.320 -0.003 0.000 0.203 70 K C 2.187 178.378 176.600 -0.681 0.000 1.052 70 K CA 0.985 57.029 56.287 -0.405 0.000 0.948 70 K CB -0.262 32.068 32.500 -0.283 0.000 0.728 70 K HN 0.388 nan 8.250 nan 0.000 0.448 71 A N 1.103 123.302 122.820 -1.034 0.000 1.908 71 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 71 A C 2.091 179.444 177.584 -0.385 0.000 1.181 71 A CA 1.740 53.196 52.037 -0.968 0.000 0.627 71 A CB -0.493 18.134 19.000 -0.621 0.000 0.818 71 A HN 0.323 nan 8.150 nan 0.000 0.445 72 Q N -0.341 119.294 119.800 -0.275 0.000 2.016 72 Q HA -0.096 4.242 4.340 -0.003 0.000 0.200 72 Q C 2.050 177.963 176.000 -0.145 0.000 0.978 72 Q CA 2.593 58.300 55.803 -0.160 0.000 0.833 72 Q CB -1.099 27.563 28.738 -0.127 0.000 0.895 72 Q HN 0.543 nan 8.270 nan 0.000 0.427 73 T N 1.276 115.733 114.554 -0.162 0.000 2.699 73 T HA -0.152 4.196 4.350 -0.003 0.000 0.268 73 T C 1.109 175.748 174.700 -0.101 0.000 1.036 73 T CA 1.502 63.531 62.100 -0.118 0.000 1.147 73 T CB -0.457 68.338 68.868 -0.121 0.000 0.862 73 T HN 0.353 nan 8.240 nan 0.000 0.446 74 D N 0.782 121.105 120.400 -0.128 0.000 2.117 74 D HA -0.037 4.602 4.640 -0.003 0.000 0.197 74 D C 2.389 178.658 176.300 -0.053 0.000 0.987 74 D CA 0.873 54.829 54.000 -0.072 0.000 0.829 74 D CB -0.239 40.525 40.800 -0.060 0.000 0.961 74 D HN 0.340 nan 8.370 nan 0.000 0.460 75 R N 0.575 121.037 120.500 -0.063 0.000 2.103 75 R HA -0.141 4.198 4.340 -0.003 0.000 0.242 75 R C 2.185 178.454 176.300 -0.052 0.000 1.142 75 R CA 1.232 57.309 56.100 -0.038 0.000 0.960 75 R CB -0.209 30.067 30.300 -0.039 0.000 0.858 75 R HN 0.373 nan 8.270 nan 0.000 0.439 76 E N 0.194 120.353 120.200 -0.068 0.000 2.106 76 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 76 E C 1.469 178.003 176.600 -0.109 0.000 0.984 76 E CA 1.034 57.387 56.400 -0.079 0.000 0.806 76 E CB 0.025 29.682 29.700 -0.072 0.000 0.750 76 E HN 0.303 nan 8.360 nan 0.000 0.458 77 D N 0.798 121.133 120.400 -0.110 0.000 2.144 77 D HA -0.101 4.537 4.640 -0.003 0.000 0.200 77 D C 2.044 178.213 176.300 -0.219 0.000 0.978 77 D CA 0.623 54.525 54.000 -0.164 0.000 0.833 77 D CB -0.160 40.569 40.800 -0.119 0.000 0.961 77 D HN 0.123 nan 8.370 nan 0.000 0.470 78 L N 0.433 121.577 121.223 -0.131 0.000 2.042 78 L HA -0.190 4.149 4.340 -0.003 0.000 0.210 78 L C 2.590 179.384 176.870 -0.126 0.000 1.076 78 L CA 1.297 56.081 54.840 -0.094 0.000 0.749 78 L CB -0.217 41.848 42.059 0.011 0.000 0.893 78 L HN -0.016 nan 8.230 nan 0.000 0.432 79 R N -0.860 119.571 120.500 -0.115 0.000 2.073 79 R HA -0.127 4.211 4.340 -0.003 0.000 0.234 79 R C 2.275 178.457 176.300 -0.196 0.000 1.134 79 R CA 1.902 57.933 56.100 -0.116 0.000 0.952 79 R CB -0.688 29.559 30.300 -0.089 0.000 0.850 79 R HN 0.344 nan 8.270 nan 0.000 0.433 80 T N 1.580 115.966 114.554 -0.280 0.000 2.684 80 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 80 T C 1.710 175.999 174.700 -0.685 0.000 1.036 80 T CA 1.158 62.965 62.100 -0.487 0.000 1.148 80 T CB -0.192 68.348 68.868 -0.546 0.000 0.863 80 T HN 0.007 nan 8.240 nan 0.000 0.436 81 L N 0.491 121.380 121.223 -0.556 0.000 2.141 81 L HA 0.111 4.450 4.340 -0.003 0.000 0.209 81 L C 2.295 179.078 176.870 -0.145 0.000 1.094 81 L CA 1.174 55.746 54.840 -0.447 0.000 0.763 81 L CB -0.808 40.811 42.059 -0.733 0.000 0.908 81 L HN 0.272 nan 8.230 nan 0.000 0.437 82 L N -1.088 120.040 121.223 -0.158 0.000 2.079 82 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 82 L C 2.745 179.600 176.870 -0.024 0.000 1.081 82 L CA 1.262 56.066 54.840 -0.060 0.000 0.752 82 L CB -0.431 41.598 42.059 -0.051 0.000 0.896 82 L HN 0.292 nan 8.230 nan 0.000 0.433 83 R N -0.812 119.627 120.500 -0.102 0.000 2.066 83 R HA -0.185 4.153 4.340 -0.003 0.000 0.232 83 R C 2.478 178.798 176.300 0.033 0.000 1.131 83 R CA 1.455 57.523 56.100 -0.054 0.000 0.955 83 R CB -0.259 29.980 30.300 -0.100 0.000 0.851 83 R HN 0.158 nan 8.270 nan 0.000 0.432 84 Y N -0.435 119.791 120.300 -0.122 0.000 2.207 84 Y HA -0.195 4.353 4.550 -0.003 0.000 0.287 84 Y C 1.581 177.291 175.900 -0.316 0.000 1.156 84 Y CA 0.865 58.813 58.100 -0.254 0.000 1.182 84 Y CB -0.687 37.531 38.460 -0.404 0.000 0.979 84 Y HN 0.161 nan 8.280 nan 0.000 0.521 85 Y N -0.347 120.030 120.300 0.129 0.000 2.457 85 Y HA 0.131 4.679 4.550 -0.003 0.000 0.263 85 Y C 0.835 176.775 175.900 0.067 0.000 1.164 85 Y CA -0.286 57.875 58.100 0.101 0.000 1.274 85 Y CB -0.347 38.188 38.460 0.125 0.000 1.097 85 Y HN 0.043 nan 8.280 nan 0.000 0.523 86 N N 1.956 120.740 118.700 0.140 0.000 2.688 86 N HA -0.235 4.503 4.740 -0.003 0.000 0.258 86 N C -0.902 174.672 175.510 0.106 0.000 1.016 86 N CA 0.650 53.758 53.050 0.095 0.000 0.747 86 N CB -0.869 37.663 38.487 0.075 0.000 0.895 86 N HN 0.529 nan 8.380 nan 0.000 0.543 87 Q N -0.548 119.314 119.800 0.103 0.000 2.306 87 Q HA 0.546 4.884 4.340 -0.003 0.000 0.269 87 Q C -0.182 175.871 176.000 0.089 0.000 1.053 87 Q CA -0.824 55.043 55.803 0.107 0.000 0.879 87 Q CB 1.511 30.309 28.738 0.100 0.000 1.344 87 Q HN 0.330 nan 8.270 nan 0.000 0.464 88 S N -0.136 115.631 115.700 0.112 0.000 2.586 88 S HA 0.070 4.539 4.470 -0.003 0.000 0.274 88 S C 0.572 175.236 174.600 0.106 0.000 1.281 88 S CA -0.368 57.886 58.200 0.090 0.000 1.035 88 S CB 0.668 63.914 63.200 0.077 0.000 0.962 88 S HN 0.584 nan 8.310 nan 0.000 0.512 89 E N 2.659 122.902 120.200 0.072 0.000 2.418 89 E HA -0.055 4.293 4.350 -0.003 0.000 0.197 89 E C 1.660 178.300 176.600 0.068 0.000 1.026 89 E CA 0.743 57.185 56.400 0.070 0.000 0.862 89 E CB -0.105 29.620 29.700 0.042 0.000 0.799 89 E HN 0.719 nan 8.360 nan 0.000 0.518 90 A N 1.485 124.340 122.820 0.058 0.000 2.169 90 A HA 0.130 4.449 4.320 -0.003 0.000 0.212 90 A C 1.328 178.927 177.584 0.024 0.000 1.153 90 A CA 0.616 52.674 52.037 0.036 0.000 0.756 90 A CB 0.040 19.056 19.000 0.026 0.000 0.813 90 A HN 0.166 nan 8.150 nan 0.000 0.471 91 G N -0.475 108.350 108.800 0.043 0.000 2.367 91 G HA2 0.430 4.388 3.960 -0.003 0.000 0.314 91 G HA3 0.430 4.388 3.960 -0.003 0.000 0.314 91 G C -0.067 174.752 174.900 -0.136 0.000 1.130 91 G CA 0.154 45.218 45.100 -0.059 0.000 0.864 91 G HN 0.185 nan 8.290 nan 0.000 0.486 92 S N 0.519 116.085 115.700 -0.223 0.000 2.580 92 S HA 0.452 4.921 4.470 -0.003 0.000 0.274 92 S C -0.295 174.048 174.600 -0.430 0.000 1.329 92 S CA -0.461 57.626 58.200 -0.189 0.000 1.036 92 S CB 0.254 63.379 63.200 -0.125 0.000 0.919 92 S HN 0.602 nan 8.310 nan 0.000 0.515 93 H N 0.809 119.869 119.070 -0.016 0.000 3.008 93 H HA 0.444 4.998 4.556 -0.003 0.000 0.354 93 H C -0.998 174.323 175.328 -0.012 0.000 1.252 93 H CA -0.554 55.457 56.048 -0.062 0.000 1.117 93 H CB 1.857 31.631 29.762 0.021 0.000 1.857 93 H HN 0.559 nan 8.280 nan 0.000 0.547 94 T N 2.213 116.808 114.554 0.067 0.000 2.881 94 T HA 0.427 4.775 4.350 -0.003 0.000 0.290 94 T C -0.246 174.559 174.700 0.175 0.000 1.000 94 T CA -0.642 61.514 62.100 0.092 0.000 0.978 94 T CB 1.284 70.166 68.868 0.023 0.000 0.997 94 T HN 0.188 nan 8.240 nan 0.000 0.443 95 L N 3.227 124.571 121.223 0.202 0.000 2.333 95 L HA 0.554 4.893 4.340 -0.003 0.000 0.280 95 L C -0.276 176.715 176.870 0.202 0.000 1.004 95 L CA -0.673 54.291 54.840 0.207 0.000 0.820 95 L CB 1.840 43.995 42.059 0.159 0.000 1.247 95 L HN 0.542 nan 8.230 nan 0.000 0.416 96 Q N 3.560 123.481 119.800 0.202 0.000 2.394 96 Q HA 0.473 4.811 4.340 -0.003 0.000 0.273 96 Q C -1.138 175.007 176.000 0.242 0.000 1.089 96 Q CA -0.784 55.154 55.803 0.225 0.000 0.812 96 Q CB 3.255 32.109 28.738 0.194 0.000 1.353 96 Q HN 0.474 nan 8.270 nan 0.000 0.438 97 N N 2.334 121.213 118.700 0.298 0.000 2.324 97 N HA 0.357 5.096 4.740 -0.003 0.000 0.285 97 N C -1.867 173.863 175.510 0.366 0.000 1.076 97 N CA -0.358 52.860 53.050 0.281 0.000 0.864 97 N CB 1.940 40.557 38.487 0.217 0.000 1.632 97 N HN 0.538 nan 8.380 nan 0.000 0.478 98 M N 4.042 123.767 119.600 0.208 0.000 2.395 98 M HA 0.401 4.879 4.480 -0.003 0.000 0.307 98 M C -1.893 174.491 176.300 0.139 0.000 1.091 98 M CA -0.453 54.875 55.300 0.047 0.000 0.919 98 M CB 1.157 33.751 32.600 -0.010 0.000 1.662 98 M HN 0.621 nan 8.290 nan 0.000 0.440 99 Y N 1.773 122.132 120.300 0.098 0.000 2.597 99 Y HA 0.927 5.476 4.550 -0.003 0.000 0.340 99 Y C -0.559 175.510 175.900 0.281 0.000 1.097 99 Y CA -0.376 57.873 58.100 0.248 0.000 1.037 99 Y CB 1.265 39.949 38.460 0.374 0.000 1.305 99 Y HN 0.940 nan 8.280 nan 0.000 0.463 100 G N -0.503 108.624 108.800 0.545 0.000 2.323 100 G HA2 0.471 4.429 3.960 -0.003 0.000 0.291 100 G HA3 0.471 4.429 3.960 -0.003 0.000 0.291 100 G C -1.682 173.514 174.900 0.493 0.000 1.278 100 G CA -0.416 44.955 45.100 0.453 0.000 0.860 100 G HN 1.649 nan 8.290 nan 0.000 0.504 101 c N -1.022 117.805 118.600 0.378 0.000 2.994 101 c HA 0.868 5.436 4.570 -0.003 0.000 0.305 101 c C -1.554 172.700 174.090 0.273 0.000 1.251 101 c CA -1.231 55.287 56.329 0.315 0.000 1.478 101 c CB 1.689 44.321 42.510 0.203 0.000 1.922 101 c HN 0.688 nan 8.230 nan 0.000 0.472 102 D N 1.630 122.179 120.400 0.248 0.000 2.278 102 D HA 0.607 5.246 4.640 -0.003 0.000 0.245 102 D C -0.015 176.363 176.300 0.130 0.000 1.052 102 D CA -0.038 54.080 54.000 0.196 0.000 0.834 102 D CB 2.070 42.998 40.800 0.213 0.000 1.194 102 D HN 0.862 nan 8.370 nan 0.000 0.481 103 V N -0.622 119.364 119.914 0.121 0.000 2.769 103 V HA 0.965 5.084 4.120 -0.003 0.000 0.312 103 V C 0.698 176.841 176.094 0.082 0.000 1.058 103 V CA -0.803 61.550 62.300 0.087 0.000 0.952 103 V CB 1.585 33.453 31.823 0.075 0.000 1.019 103 V HN 0.454 nan 8.190 nan 0.000 0.445 104 G N 1.466 110.298 108.800 0.054 0.000 2.525 104 G HA2 0.561 4.519 3.960 -0.003 0.000 0.287 104 G HA3 0.561 4.519 3.960 -0.003 0.000 0.287 104 G C -1.308 173.623 174.900 0.052 0.000 1.350 104 G CA -0.780 44.345 45.100 0.042 0.000 1.039 104 G HN 0.658 nan 8.290 nan 0.000 0.513 105 P HA -0.063 nan 4.420 nan 0.000 0.219 105 P C 0.959 178.272 177.300 0.023 0.000 1.150 105 P CA 1.417 64.542 63.100 0.042 0.000 0.814 105 P CB 0.076 31.792 31.700 0.027 0.000 0.787 106 D N -0.021 120.387 120.400 0.013 0.000 2.309 106 D HA -0.084 4.554 4.640 -0.003 0.000 0.212 106 D C 1.549 177.848 176.300 -0.002 0.000 0.968 106 D CA 1.412 55.413 54.000 0.003 0.000 0.882 106 D CB -1.235 39.565 40.800 -0.000 0.000 0.918 106 D HN 0.322 nan 8.370 nan 0.000 0.503 107 G N 0.072 108.875 108.800 0.006 0.000 2.141 107 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.242 107 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.242 107 G C 0.121 175.018 174.900 -0.006 0.000 0.982 107 G CA 0.020 45.117 45.100 -0.005 0.000 0.662 107 G HN 0.515 nan 8.290 nan 0.000 0.527 108 R N -0.825 119.676 120.500 0.001 0.000 2.668 108 R HA 0.684 5.022 4.340 -0.003 0.000 0.279 108 R C 0.339 176.645 176.300 0.009 0.000 0.976 108 R CA -1.100 54.998 56.100 -0.002 0.000 0.978 108 R CB 1.463 31.759 30.300 -0.006 0.000 1.133 108 R HN 0.214 nan 8.270 nan 0.000 0.484 109 L N 1.863 123.090 121.223 0.006 0.000 2.543 109 L HA -0.078 4.261 4.340 -0.003 0.000 0.285 109 L C 0.238 177.116 176.870 0.014 0.000 1.236 109 L CA 0.985 55.834 54.840 0.016 0.000 0.871 109 L CB 0.299 42.361 42.059 0.004 0.000 1.121 109 L HN 0.699 nan 8.230 nan 0.000 0.501 110 L N 2.335 123.573 121.223 0.025 0.000 2.526 110 L HA 0.345 4.683 4.340 -0.003 0.000 0.210 110 L C 0.059 176.924 176.870 -0.009 0.000 1.048 110 L CA -0.212 54.638 54.840 0.016 0.000 0.852 110 L CB 0.293 42.375 42.059 0.039 0.000 1.128 110 L HN 0.739 nan 8.230 nan 0.000 0.482 111 R N -0.559 119.931 120.500 -0.017 0.000 2.563 111 R HA 0.490 4.828 4.340 -0.003 0.000 0.262 111 R C -0.924 175.263 176.300 -0.188 0.000 1.128 111 R CA -0.079 55.939 56.100 -0.137 0.000 0.969 111 R CB 1.401 31.621 30.300 -0.133 0.000 1.251 111 R HN 0.025 nan 8.270 nan 0.000 0.442 112 G N 2.102 110.735 108.800 -0.278 0.000 2.471 112 G HA2 0.651 4.610 3.960 -0.003 0.000 0.332 112 G HA3 0.651 4.610 3.960 -0.003 0.000 0.332 112 G C -1.528 173.127 174.900 -0.407 0.000 1.176 112 G CA -0.298 44.711 45.100 -0.151 0.000 0.949 112 G HN 0.374 nan 8.290 nan 0.000 0.488 113 Y N -0.658 119.756 120.300 0.191 0.000 2.534 113 Y HA 0.578 5.126 4.550 -0.003 0.000 0.345 113 Y C -0.296 175.804 175.900 0.334 0.000 1.031 113 Y CA -0.893 57.333 58.100 0.211 0.000 1.022 113 Y CB 2.766 41.330 38.460 0.174 0.000 1.292 113 Y HN 0.688 nan 8.280 nan 0.000 0.459 114 H N 3.065 122.363 119.070 0.380 0.000 3.212 114 H HA 0.247 4.802 4.556 -0.003 0.000 0.306 114 H C -2.004 173.563 175.328 0.398 0.000 1.198 114 H CA -0.484 55.798 56.048 0.390 0.000 1.532 114 H CB 1.466 31.411 29.762 0.306 0.000 2.133 114 H HN 0.930 nan 8.280 nan 0.000 0.395 115 Q N 3.772 123.628 119.800 0.094 0.000 2.482 115 Q HA 0.537 4.876 4.340 -0.003 0.000 0.286 115 Q C -1.807 174.282 176.000 0.149 0.000 1.007 115 Q CA -1.037 54.895 55.803 0.216 0.000 0.801 115 Q CB 2.881 31.777 28.738 0.263 0.000 1.455 115 Q HN 0.442 nan 8.270 nan 0.000 0.398 116 D N -0.276 120.274 120.400 0.251 0.000 2.601 116 D HA 0.790 5.428 4.640 -0.003 0.000 0.230 116 D C -1.569 174.909 176.300 0.296 0.000 1.106 116 D CA -0.366 53.794 54.000 0.266 0.000 0.873 116 D CB 2.247 43.249 40.800 0.336 0.000 1.515 116 D HN 0.763 nan 8.370 nan 0.000 0.468 117 A N 1.273 124.252 122.820 0.265 0.000 2.475 117 A HA 0.624 4.943 4.320 -0.003 0.000 0.301 117 A C -2.010 175.736 177.584 0.270 0.000 1.059 117 A CA -0.590 51.610 52.037 0.271 0.000 0.710 117 A CB 1.151 20.270 19.000 0.198 0.000 1.288 117 A HN 0.503 nan 8.150 nan 0.000 0.408 118 Y N 1.240 121.601 120.300 0.102 0.000 2.350 118 Y HA 0.441 4.989 4.550 -0.003 0.000 0.338 118 Y C -0.210 175.696 175.900 0.010 0.000 0.961 118 Y CA -1.038 57.060 58.100 -0.003 0.000 1.100 118 Y CB 1.174 39.575 38.460 -0.097 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.509 124.707 120.400 -0.337 0.000 2.701 119 D HA -0.187 4.451 4.640 -0.003 0.000 0.235 119 D C 1.178 177.404 176.300 -0.123 0.000 1.155 119 D CA 2.000 55.812 54.000 -0.314 0.000 0.649 119 D CB -1.103 39.392 40.800 -0.509 0.000 1.050 119 D HN 1.243 nan 8.370 nan 0.000 0.425 120 G N -0.879 107.903 108.800 -0.030 0.000 2.159 120 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.256 120 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.256 120 G C 0.263 175.188 174.900 0.042 0.000 0.977 120 G CA 0.845 45.952 45.100 0.012 0.000 0.652 120 G HN 0.535 nan 8.290 nan 0.000 0.531 121 K N 0.263 120.703 120.400 0.068 0.000 2.340 121 K HA 0.515 4.834 4.320 -0.003 0.000 0.244 121 K C -0.912 175.786 176.600 0.163 0.000 0.973 121 K CA -1.198 55.147 56.287 0.097 0.000 0.828 121 K CB 1.325 33.873 32.500 0.081 0.000 1.226 121 K HN -0.006 nan 8.250 nan 0.000 0.437 122 D N 1.116 121.608 120.400 0.154 0.000 2.488 122 D HA -0.069 4.569 4.640 -0.003 0.000 0.238 122 D C -0.183 176.257 176.300 0.233 0.000 1.138 122 D CA 0.637 54.746 54.000 0.182 0.000 0.873 122 D CB 0.404 41.286 40.800 0.136 0.000 1.183 122 D HN 0.472 nan 8.370 nan 0.000 0.458 123 Y N 2.378 122.762 120.300 0.139 0.000 2.972 123 Y HA 0.396 4.944 4.550 -0.003 0.000 0.211 123 Y C 0.031 175.981 175.900 0.083 0.000 0.969 123 Y CA -0.020 58.156 58.100 0.125 0.000 1.574 123 Y CB 0.579 39.118 38.460 0.133 0.000 1.364 123 Y HN 0.394 nan 8.280 nan 0.000 0.467 124 I N 1.131 121.747 120.570 0.076 0.000 2.686 124 I HA 0.673 4.842 4.170 -0.003 0.000 0.295 124 I C -1.747 174.562 176.117 0.320 0.000 1.114 124 I CA -1.014 60.303 61.300 0.027 0.000 1.038 124 I CB 1.929 39.778 38.000 -0.252 0.000 1.238 124 I HN 0.283 nan 8.210 nan 0.000 0.420 125 A N 6.697 129.765 122.820 0.414 0.000 2.393 125 A HA 0.612 4.930 4.320 -0.003 0.000 0.306 125 A C -1.452 176.445 177.584 0.522 0.000 1.050 125 A CA -0.554 51.765 52.037 0.469 0.000 0.724 125 A CB 1.636 20.812 19.000 0.292 0.000 1.248 125 A HN 0.633 nan 8.150 nan 0.000 0.424 126 L N 2.209 123.685 121.223 0.421 0.000 2.455 126 L HA 0.223 4.562 4.340 -0.003 0.000 0.272 126 L C 0.159 177.004 176.870 -0.041 0.000 1.174 126 L CA 0.188 54.967 54.840 -0.101 0.000 0.869 126 L CB -0.023 41.931 42.059 -0.174 0.000 1.130 126 L HN 0.725 nan 8.230 nan 0.000 0.474 127 N N 2.730 121.346 118.700 -0.139 0.000 2.381 127 N HA 0.015 4.754 4.740 -0.003 0.000 0.254 127 N C 0.834 176.282 175.510 -0.103 0.000 1.264 127 N CA -0.380 52.628 53.050 -0.070 0.000 0.942 127 N CB 0.422 38.870 38.487 -0.065 0.000 1.190 127 N HN 0.616 nan 8.380 nan 0.000 0.495 128 E N 0.845 120.997 120.200 -0.081 0.000 2.209 128 E HA -0.207 4.141 4.350 -0.003 0.000 0.196 128 E C 0.461 176.993 176.600 -0.113 0.000 0.993 128 E CA 0.998 57.330 56.400 -0.113 0.000 0.819 128 E CB -0.040 29.612 29.700 -0.079 0.000 0.745 128 E HN 0.612 nan 8.360 nan 0.000 0.477 129 D N 0.539 120.880 120.400 -0.100 0.000 2.350 129 D HA -0.205 4.433 4.640 -0.003 0.000 0.216 129 D C 1.286 177.516 176.300 -0.118 0.000 0.968 129 D CA 0.368 54.312 54.000 -0.094 0.000 0.894 129 D CB -0.479 40.272 40.800 -0.081 0.000 0.909 129 D HN 0.325 nan 8.370 nan 0.000 0.520 130 L N -0.576 120.553 121.223 -0.156 0.000 4.001 130 L HA -0.245 4.094 4.340 -0.003 0.000 0.413 130 L C 0.506 177.245 176.870 -0.218 0.000 1.185 130 L CA 0.613 55.344 54.840 -0.182 0.000 0.963 130 L CB -2.379 39.611 42.059 -0.115 0.000 1.976 130 L HN 0.085 nan 8.230 nan 0.000 0.939 131 S N -2.384 113.171 115.700 -0.242 0.000 2.653 131 S HA 0.186 4.655 4.470 -0.003 0.000 0.259 131 S C 0.458 174.903 174.600 -0.257 0.000 1.076 131 S CA 0.383 58.461 58.200 -0.203 0.000 1.051 131 S CB 1.205 64.337 63.200 -0.114 0.000 0.994 131 S HN 0.635 nan 8.310 nan 0.000 0.552 132 S N -0.233 115.263 115.700 -0.341 0.000 2.685 132 S HA 0.802 5.271 4.470 -0.003 0.000 0.282 132 S C -1.997 172.351 174.600 -0.421 0.000 1.159 132 S CA -0.959 57.077 58.200 -0.273 0.000 0.833 132 S CB 1.058 64.218 63.200 -0.067 0.000 1.151 132 S HN 0.348 nan 8.310 nan 0.000 0.485 133 W N 0.071 121.414 121.300 0.071 0.000 2.706 133 W HA 0.655 5.314 4.660 -0.003 0.000 0.346 133 W C -0.576 175.972 176.519 0.048 0.000 1.071 133 W CA -0.545 56.851 57.345 0.086 0.000 1.206 133 W CB 2.108 31.632 29.460 0.108 0.000 1.413 133 W HN 0.609 nan 8.180 nan 0.000 0.542 134 T N 2.147 116.892 114.554 0.319 0.000 2.809 134 T HA 0.651 5.000 4.350 -0.003 0.000 0.284 134 T C -0.504 174.274 174.700 0.129 0.000 0.992 134 T CA -0.493 61.713 62.100 0.176 0.000 0.957 134 T CB 0.927 69.873 68.868 0.130 0.000 0.942 134 T HN 0.492 nan 8.240 nan 0.000 0.439 135 A N 1.966 124.805 122.820 0.031 0.000 2.292 135 A HA 0.778 5.096 4.320 -0.003 0.000 0.319 135 A C 1.165 178.699 177.584 -0.083 0.000 1.206 135 A CA -0.631 51.347 52.037 -0.098 0.000 0.835 135 A CB 0.702 19.602 19.000 -0.167 0.000 1.164 135 A HN 0.954 nan 8.150 nan 0.000 0.505 136 A N 1.873 124.625 122.820 -0.114 0.000 2.132 136 A HA 0.393 4.712 4.320 -0.003 0.000 0.213 136 A C 0.549 178.117 177.584 -0.027 0.000 1.154 136 A CA 1.446 53.463 52.037 -0.034 0.000 0.753 136 A CB -0.252 18.756 19.000 0.014 0.000 0.826 136 A HN 0.926 nan 8.150 nan 0.000 0.469 137 D N -5.040 115.313 120.400 -0.079 0.000 2.838 137 D HA 0.206 4.844 4.640 -0.003 0.000 0.334 137 D C 0.475 176.706 176.300 -0.115 0.000 1.315 137 D CA 0.230 54.205 54.000 -0.041 0.000 0.917 137 D CB -0.298 40.538 40.800 0.060 0.000 1.435 137 D HN -0.225 nan 8.370 nan 0.000 0.517 138 T N -0.410 114.084 114.554 -0.100 0.000 2.684 138 T HA -0.056 4.292 4.350 -0.003 0.000 0.267 138 T C 1.834 176.372 174.700 -0.271 0.000 1.036 138 T CA 2.526 64.530 62.100 -0.160 0.000 1.148 138 T CB -0.613 68.184 68.868 -0.118 0.000 0.863 138 T HN 0.573 nan 8.240 nan 0.000 0.436 139 A N 1.417 124.047 122.820 -0.317 0.000 1.877 139 A HA 0.127 4.445 4.320 -0.003 0.000 0.216 139 A C 2.628 179.955 177.584 -0.429 0.000 1.186 139 A CA 1.885 53.633 52.037 -0.480 0.000 0.620 139 A CB -1.116 17.502 19.000 -0.636 0.000 0.822 139 A HN 0.514 nan 8.150 nan 0.000 0.443 140 A N -0.924 121.622 122.820 -0.456 0.000 2.019 140 A HA -0.194 4.125 4.320 -0.003 0.000 0.219 140 A C 2.051 179.321 177.584 -0.524 0.000 1.164 140 A CA 1.578 53.123 52.037 -0.820 0.000 0.644 140 A CB -0.513 17.815 19.000 -1.121 0.000 0.805 140 A HN 0.676 nan 8.150 nan 0.000 0.449 141 Q N -0.598 118.973 119.800 -0.382 0.000 2.170 141 Q HA -0.098 4.241 4.340 -0.003 0.000 0.203 141 Q C 1.874 177.682 176.000 -0.320 0.000 0.976 141 Q CA 1.339 56.965 55.803 -0.294 0.000 0.858 141 Q CB -0.286 28.322 28.738 -0.216 0.000 0.907 141 Q HN 0.786 nan 8.270 nan 0.000 0.433 142 I N -0.093 120.226 120.570 -0.419 0.000 2.202 142 I HA -0.253 3.916 4.170 -0.003 0.000 0.242 142 I C 2.169 178.069 176.117 -0.362 0.000 1.091 142 I CA 1.174 62.213 61.300 -0.435 0.000 1.368 142 I CB -0.485 37.040 38.000 -0.792 0.000 1.058 142 I HN 0.151 nan 8.210 nan 0.000 0.410 143 T N 0.059 114.373 114.554 -0.400 0.000 2.699 143 T HA -0.307 4.041 4.350 -0.003 0.000 0.268 143 T C 1.850 176.139 174.700 -0.685 0.000 1.036 143 T CA 1.689 63.469 62.100 -0.533 0.000 1.147 143 T CB -0.329 68.197 68.868 -0.570 0.000 0.862 143 T HN 0.400 nan 8.240 nan 0.000 0.446 144 Q N 0.567 120.041 119.800 -0.543 0.000 2.061 144 Q HA -0.143 4.196 4.340 -0.003 0.000 0.204 144 Q C 2.529 178.404 176.000 -0.209 0.000 0.984 144 Q CA 1.432 56.977 55.803 -0.429 0.000 0.846 144 Q CB -0.029 28.558 28.738 -0.251 0.000 0.902 144 Q HN 0.441 nan 8.270 nan 0.000 0.421 145 R N 0.082 120.485 120.500 -0.161 0.000 2.091 145 R HA -0.134 4.204 4.340 -0.003 0.000 0.238 145 R C 2.361 178.648 176.300 -0.022 0.000 1.136 145 R CA 1.809 57.866 56.100 -0.070 0.000 0.959 145 R CB -0.063 30.184 30.300 -0.088 0.000 0.856 145 R HN 0.167 nan 8.270 nan 0.000 0.437 146 K N -0.863 119.513 120.400 -0.041 0.000 2.097 146 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 146 K C 1.723 178.451 176.600 0.213 0.000 1.049 146 K CA 1.252 57.578 56.287 0.065 0.000 0.933 146 K CB -0.054 32.486 32.500 0.067 0.000 0.717 146 K HN 0.215 nan 8.250 nan 0.000 0.442 147 W N 1.603 122.810 121.300 -0.154 0.000 2.476 147 W HA -0.002 4.656 4.660 -0.003 0.000 0.281 147 W C 1.680 178.194 176.519 -0.008 0.000 1.230 147 W CA 0.435 57.684 57.345 -0.160 0.000 1.287 147 W CB -0.443 28.723 29.460 -0.490 0.000 1.108 147 W HN 0.153 nan 8.180 nan 0.000 0.567 148 E N -0.061 120.271 120.200 0.220 0.000 2.106 148 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 148 E C 2.319 178.996 176.600 0.129 0.000 0.984 148 E CA 1.425 57.951 56.400 0.210 0.000 0.806 148 E CB -0.376 29.423 29.700 0.165 0.000 0.750 148 E HN 0.111 nan 8.360 nan 0.000 0.458 149 A N 1.376 124.255 122.820 0.097 0.000 1.902 149 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 149 A C 2.284 179.902 177.584 0.055 0.000 1.181 149 A CA 1.568 53.643 52.037 0.063 0.000 0.623 149 A CB -0.461 18.569 19.000 0.049 0.000 0.818 149 A HN 0.270 nan 8.150 nan 0.000 0.443 150 A N -1.181 121.678 122.820 0.065 0.000 2.238 150 A HA 0.266 4.585 4.320 -0.003 0.000 0.208 150 A C 0.992 178.584 177.584 0.012 0.000 1.177 150 A CA 0.431 52.485 52.037 0.027 0.000 0.804 150 A CB -0.463 18.544 19.000 0.012 0.000 0.823 150 A HN 0.525 nan 8.150 nan 0.000 0.482 151 R N -1.722 118.807 120.500 0.048 0.000 3.333 151 R HA -0.163 4.175 4.340 -0.003 0.000 0.256 151 R C 0.577 176.886 176.300 0.016 0.000 1.010 151 R CA 0.459 56.586 56.100 0.045 0.000 0.680 151 R CB -2.573 27.736 30.300 0.017 0.000 1.102 151 R HN 0.315 nan 8.270 nan 0.000 0.440 152 V N -0.246 119.685 119.914 0.028 0.000 2.379 152 V HA -0.245 3.874 4.120 -0.003 0.000 0.245 152 V C 2.665 178.769 176.094 0.017 0.000 1.044 152 V CA 2.216 64.469 62.300 -0.078 0.000 1.036 152 V CB -0.410 31.212 31.823 -0.335 0.000 0.664 152 V HN 0.696 nan 8.190 nan 0.000 0.453 153 A N 1.057 123.986 122.820 0.182 0.000 1.908 153 A HA -0.281 4.037 4.320 -0.003 0.000 0.218 153 A C 2.225 179.760 177.584 -0.082 0.000 1.181 153 A CA 2.091 54.114 52.037 -0.022 0.000 0.627 153 A CB -0.497 18.431 19.000 -0.119 0.000 0.818 153 A HN 0.799 nan 8.150 nan 0.000 0.445 154 E N -0.494 119.684 120.200 -0.037 0.000 2.285 154 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 154 E C 1.831 178.405 176.600 -0.042 0.000 0.997 154 E CA 1.032 57.406 56.400 -0.042 0.000 0.845 154 E CB -0.350 29.336 29.700 -0.023 0.000 0.782 154 E HN 0.773 nan 8.360 nan 0.000 0.491 155 Q N 0.717 120.483 119.800 -0.056 0.000 2.123 155 Q HA -0.005 4.333 4.340 -0.003 0.000 0.199 155 Q C 2.374 178.340 176.000 -0.056 0.000 0.966 155 Q CA 0.971 56.738 55.803 -0.060 0.000 0.845 155 Q CB -0.004 28.677 28.738 -0.095 0.000 0.907 155 Q HN 0.330 nan 8.270 nan 0.000 0.439 156 L N 0.291 121.453 121.223 -0.103 0.000 1.994 156 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 156 L C 2.681 179.560 176.870 0.016 0.000 1.071 156 L CA 1.331 56.114 54.840 -0.095 0.000 0.745 156 L CB -0.411 41.528 42.059 -0.201 0.000 0.892 156 L HN 0.190 nan 8.230 nan 0.000 0.431 157 R N 0.125 120.606 120.500 -0.032 0.000 2.094 157 R HA -0.251 4.088 4.340 -0.003 0.000 0.239 157 R C 2.304 178.612 176.300 0.013 0.000 1.137 157 R CA 1.846 57.935 56.100 -0.018 0.000 0.943 157 R CB -0.374 29.895 30.300 -0.052 0.000 0.850 157 R HN 0.386 nan 8.270 nan 0.000 0.433 158 A N -0.195 122.633 122.820 0.014 0.000 1.940 158 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 158 A C 2.034 179.657 177.584 0.064 0.000 1.176 158 A CA 1.601 53.654 52.037 0.026 0.000 0.631 158 A CB -0.889 18.123 19.000 0.021 0.000 0.814 158 A HN 0.686 nan 8.150 nan 0.000 0.446 159 Y N 0.303 120.591 120.300 -0.019 0.000 2.163 159 Y HA -0.105 4.443 4.550 -0.003 0.000 0.288 159 Y C 1.929 177.869 175.900 0.066 0.000 1.136 159 Y CA 1.826 59.935 58.100 0.014 0.000 1.147 159 Y CB -0.321 38.124 38.460 -0.025 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.509 160 L N 0.157 121.407 121.223 0.044 0.000 2.046 160 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 160 L C 2.201 179.036 176.870 -0.058 0.000 1.077 160 L CA 1.803 56.640 54.840 -0.006 0.000 0.747 160 L CB -0.501 41.636 42.059 0.130 0.000 0.896 160 L HN 0.291 nan 8.230 nan 0.000 0.432 161 E N -0.484 119.695 120.200 -0.035 0.000 2.358 161 E HA -0.050 4.299 4.350 -0.003 0.000 0.195 161 E C 1.661 178.232 176.600 -0.048 0.000 1.010 161 E CA 0.610 56.990 56.400 -0.034 0.000 0.856 161 E CB 0.087 29.774 29.700 -0.021 0.000 0.795 161 E HN 0.558 nan 8.360 nan 0.000 0.504 162 G N 0.866 109.622 108.800 -0.074 0.000 2.583 162 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.214 162 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.214 162 G C 0.999 175.856 174.900 -0.072 0.000 2.072 162 G CA -0.242 44.826 45.100 -0.053 0.000 0.745 162 G HN -0.011 nan 8.290 nan 0.000 0.762 163 E N -0.514 119.646 120.200 -0.066 0.000 2.147 163 E HA -0.226 4.122 4.350 -0.003 0.000 0.199 163 E C 2.449 179.016 176.600 -0.056 0.000 1.005 163 E CA 1.256 57.681 56.400 0.043 0.000 0.810 163 E CB -0.271 29.491 29.700 0.104 0.000 0.736 163 E HN 0.322 nan 8.360 nan 0.000 0.460 164 c N 0.171 118.469 118.600 -0.504 0.000 2.413 164 c HA -0.133 4.435 4.570 -0.003 0.000 0.276 164 c C 2.734 176.826 174.090 0.003 0.000 1.236 164 c CA 0.799 56.955 56.329 -0.288 0.000 1.735 164 c CB -0.809 41.502 42.510 -0.332 0.000 2.031 164 c HN 0.219 nan 8.230 nan 0.000 0.474 165 V N 0.758 120.650 119.914 -0.035 0.000 2.261 165 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 165 V C 2.360 178.435 176.094 -0.031 0.000 1.047 165 V CA 2.517 64.812 62.300 -0.008 0.000 1.015 165 V CB -0.844 30.965 31.823 -0.023 0.000 0.642 165 V HN 0.596 nan 8.190 nan 0.000 0.446 166 E N -1.139 119.032 120.200 -0.048 0.000 2.085 166 E HA -0.273 4.075 4.350 -0.003 0.000 0.194 166 E C 1.987 178.423 176.600 -0.273 0.000 0.994 166 E CA 1.963 58.275 56.400 -0.146 0.000 0.801 166 E CB -0.246 29.369 29.700 -0.142 0.000 0.743 166 E HN 0.716 nan 8.360 nan 0.000 0.453 167 W N 0.444 121.624 121.300 -0.198 0.000 2.476 167 W HA -0.004 4.654 4.660 -0.003 0.000 0.281 167 W C 2.101 178.248 176.519 -0.620 0.000 1.230 167 W CA 0.156 57.253 57.345 -0.413 0.000 1.287 167 W CB -0.307 29.016 29.460 -0.228 0.000 1.108 167 W HN 0.109 nan 8.180 nan 0.000 0.567 168 L N 1.196 122.391 121.223 -0.047 0.000 2.017 168 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 168 L C 2.241 179.029 176.870 -0.136 0.000 1.073 168 L CA 1.940 56.784 54.840 0.006 0.000 0.745 168 L CB -0.829 41.294 42.059 0.106 0.000 0.894 168 L HN -0.082 nan 8.230 nan 0.000 0.432 169 R N -0.665 119.738 120.500 -0.161 0.000 2.127 169 R HA -0.181 4.158 4.340 -0.003 0.000 0.238 169 R C 2.458 178.609 176.300 -0.248 0.000 1.134 169 R CA 1.557 57.543 56.100 -0.189 0.000 0.975 169 R CB -0.495 29.710 30.300 -0.157 0.000 0.865 169 R HN 0.441 nan 8.270 nan 0.000 0.447 170 R N 0.170 120.459 120.500 -0.353 0.000 2.081 170 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 170 R C 1.654 177.808 176.300 -0.245 0.000 1.131 170 R CA 1.513 57.383 56.100 -0.384 0.000 0.960 170 R CB -0.161 29.758 30.300 -0.635 0.000 0.856 170 R HN 0.185 nan 8.270 nan 0.000 0.436 171 Y N 0.878 121.087 120.300 -0.151 0.000 2.242 171 Y HA -0.118 4.430 4.550 -0.003 0.000 0.291 171 Y C 2.164 177.732 175.900 -0.552 0.000 1.137 171 Y CA 0.741 58.657 58.100 -0.306 0.000 1.181 171 Y CB -0.600 37.669 38.460 -0.318 0.000 0.989 171 Y HN 0.041 nan 8.280 nan 0.000 0.527 172 L N -0.264 120.779 121.223 -0.301 0.000 2.046 172 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 172 L C 2.508 179.201 176.870 -0.296 0.000 1.077 172 L CA 1.707 56.318 54.840 -0.380 0.000 0.747 172 L CB -0.468 41.352 42.059 -0.398 0.000 0.896 172 L HN 0.221 nan 8.230 nan 0.000 0.432 173 E N 0.356 120.424 120.200 -0.221 0.000 2.031 173 E HA -0.235 4.114 4.350 -0.003 0.000 0.193 173 E C 1.895 178.407 176.600 -0.146 0.000 0.994 173 E CA 1.479 57.781 56.400 -0.163 0.000 0.800 173 E CB 0.102 29.718 29.700 -0.140 0.000 0.752 173 E HN 0.380 nan 8.360 nan 0.000 0.447 174 N N -0.518 118.105 118.700 -0.129 0.000 2.289 174 N HA -0.073 4.665 4.740 -0.003 0.000 0.184 174 N C 1.106 176.556 175.510 -0.100 0.000 1.016 174 N CA 1.289 54.306 53.050 -0.055 0.000 0.872 174 N CB -0.038 38.488 38.487 0.066 0.000 0.973 174 N HN 0.216 nan 8.380 nan 0.000 0.433 175 G N -0.369 108.214 108.800 -0.363 0.000 3.690 175 G HA2 0.025 3.983 3.960 -0.003 0.000 0.283 175 G HA3 0.025 3.983 3.960 -0.003 0.000 0.283 175 G C 1.086 175.763 174.900 -0.372 0.000 1.057 175 G CA -0.372 44.400 45.100 -0.547 0.000 0.821 175 G HN 0.137 nan 8.290 nan 0.000 0.526 176 K N 0.969 121.230 120.400 -0.232 0.000 2.097 176 K HA -0.211 4.108 4.320 -0.003 0.000 0.214 176 K C 1.900 178.453 176.600 -0.078 0.000 1.052 176 K CA 1.747 57.947 56.287 -0.145 0.000 0.932 176 K CB 0.088 32.529 32.500 -0.099 0.000 0.716 176 K HN 0.246 nan 8.250 nan 0.000 0.455 177 E N -0.605 119.564 120.200 -0.052 0.000 2.268 177 E HA -0.113 4.235 4.350 -0.003 0.000 0.195 177 E C 1.856 178.453 176.600 -0.004 0.000 0.995 177 E CA 1.664 58.056 56.400 -0.012 0.000 0.836 177 E CB 0.103 29.805 29.700 0.004 0.000 0.763 177 E HN 0.659 nan 8.360 nan 0.000 0.491 178 T N -2.466 112.073 114.554 -0.025 0.000 3.026 178 T HA 0.181 4.529 4.350 -0.003 0.000 0.245 178 T C 2.089 176.759 174.700 -0.051 0.000 1.004 178 T CA -0.221 61.861 62.100 -0.031 0.000 1.069 178 T CB -0.321 68.556 68.868 0.015 0.000 1.005 178 T HN -0.004 nan 8.240 nan 0.000 0.472 179 L N 0.460 121.641 121.223 -0.070 0.000 2.307 179 L HA 0.255 4.593 4.340 -0.003 0.000 0.211 179 L C 2.235 179.191 176.870 0.144 0.000 1.099 179 L CA 0.779 55.629 54.840 0.016 0.000 0.816 179 L CB -0.319 41.621 42.059 -0.198 0.000 0.952 179 L HN 0.244 nan 8.230 nan 0.000 0.455 180 Q N 0.154 119.992 119.800 0.063 0.000 2.201 180 Q HA 0.176 4.514 4.340 -0.003 0.000 0.217 180 Q C -0.410 175.661 176.000 0.118 0.000 0.860 180 Q CA -0.099 55.776 55.803 0.120 0.000 0.984 180 Q CB 0.701 29.459 28.738 0.034 0.000 1.095 180 Q HN 0.135 nan 8.270 nan 0.000 0.477 181 R N 0.642 121.225 120.500 0.138 0.000 2.439 181 R HA 0.465 4.803 4.340 -0.003 0.000 0.310 181 R C -1.083 175.354 176.300 0.228 0.000 0.955 181 R CA -0.151 56.031 56.100 0.138 0.000 0.853 181 R CB 1.535 31.890 30.300 0.091 0.000 1.171 181 R HN 0.119 nan 8.270 nan 0.000 0.449 182 A N 2.320 125.270 122.820 0.217 0.000 2.328 182 A HA 0.309 4.627 4.320 -0.003 0.000 0.284 182 A C -0.652 177.118 177.584 0.309 0.000 1.160 182 A CA -0.273 51.940 52.037 0.293 0.000 0.818 182 A CB 0.410 19.517 19.000 0.179 0.000 1.087 182 A HN 0.600 nan 8.150 nan 0.000 0.504 183 D N 3.279 123.924 120.400 0.409 0.000 2.373 183 D HA 0.419 5.058 4.640 -0.003 0.000 0.227 183 D C -2.359 174.139 176.300 0.330 0.000 1.091 183 D CA -1.699 52.489 54.000 0.313 0.000 0.840 183 D CB 1.381 42.352 40.800 0.285 0.000 1.060 183 D HN 0.264 nan 8.370 nan 0.000 0.502 184 P HA 0.161 nan 4.420 nan 0.000 0.269 184 P C -2.598 174.762 177.300 0.101 0.000 1.209 184 P CA -1.207 62.003 63.100 0.182 0.000 0.776 184 P CB 0.023 31.815 31.700 0.153 0.000 0.876 185 P HA 0.162 nan 4.420 nan 0.000 0.276 185 P C -0.428 176.933 177.300 0.101 0.000 1.230 185 P CA -0.057 63.087 63.100 0.074 0.000 0.776 185 P CB 0.674 32.276 31.700 -0.163 0.000 0.888 186 K N 1.978 122.471 120.400 0.155 0.000 2.349 186 K HA 0.289 4.607 4.320 -0.003 0.000 0.288 186 K C 0.668 177.380 176.600 0.186 0.000 1.058 186 K CA -0.094 56.277 56.287 0.141 0.000 0.953 186 K CB 0.238 32.818 32.500 0.132 0.000 0.997 186 K HN 0.511 nan 8.250 nan 0.000 0.477 187 T N 0.501 115.154 114.554 0.164 0.000 2.918 187 T HA 0.510 4.859 4.350 -0.003 0.000 0.286 187 T C -0.407 174.476 174.700 0.304 0.000 1.026 187 T CA -0.930 61.288 62.100 0.197 0.000 1.031 187 T CB 1.489 70.410 68.868 0.087 0.000 1.046 187 T HN 0.804 nan 8.240 nan 0.000 0.479 188 H N -1.487 117.691 119.070 0.181 0.000 2.950 188 H HA 0.571 5.125 4.556 -0.003 0.000 0.307 188 H C -2.215 173.309 175.328 0.327 0.000 1.403 188 H CA -0.916 55.244 56.048 0.187 0.000 1.145 188 H CB 0.820 30.657 29.762 0.126 0.000 1.844 188 H HN 0.577 nan 8.280 nan 0.000 0.515 189 V N 1.858 122.018 119.914 0.409 0.000 2.495 189 V HA 0.492 4.610 4.120 -0.003 0.000 0.298 189 V C 0.353 176.744 176.094 0.494 0.000 1.031 189 V CA -0.091 62.462 62.300 0.422 0.000 0.871 189 V CB 1.584 33.667 31.823 0.435 0.000 0.988 189 V HN 1.065 nan 8.190 nan 0.000 0.432 190 T N 0.303 115.098 114.554 0.402 0.000 2.940 190 T HA 0.590 4.938 4.350 -0.003 0.000 0.288 190 T C -0.807 173.736 174.700 -0.262 0.000 1.045 190 T CA -0.671 61.547 62.100 0.197 0.000 1.018 190 T CB 2.036 71.115 68.868 0.353 0.000 1.151 190 T HN 0.756 nan 8.240 nan 0.000 0.529 191 H N 0.366 118.947 119.070 -0.815 0.000 2.667 191 H HA 0.319 4.873 4.556 -0.003 0.000 0.353 191 H C -1.324 173.401 175.328 -1.006 0.000 1.072 191 H CA -0.614 54.807 56.048 -1.046 0.000 1.214 191 H CB 1.257 30.031 29.762 -1.646 0.000 1.600 191 H HN 0.754 nan 8.280 nan 0.000 0.527 192 H N 5.329 123.969 119.070 -0.717 0.000 2.953 192 H HA 0.205 4.759 4.556 -0.003 0.000 0.290 192 H C -2.650 172.369 175.328 -0.515 0.000 1.113 192 H CA -1.826 53.947 56.048 -0.457 0.000 1.454 192 H CB 1.473 31.061 29.762 -0.291 0.000 1.525 192 H HN 0.455 nan 8.280 nan 0.000 0.505 193 P HA 0.013 nan 4.420 nan 0.000 0.260 193 P C 0.881 178.082 177.300 -0.164 0.000 1.185 193 P CA 0.466 63.404 63.100 -0.270 0.000 0.763 193 P CB 0.856 32.473 31.700 -0.139 0.000 0.776 194 I N 1.129 121.608 120.570 -0.153 0.000 2.556 194 I HA -0.054 4.114 4.170 -0.003 0.000 0.251 194 I C 1.305 177.385 176.117 -0.061 0.000 1.105 194 I CA 1.128 62.368 61.300 -0.100 0.000 1.436 194 I CB 0.132 38.071 38.000 -0.103 0.000 1.139 194 I HN 0.426 nan 8.210 nan 0.000 0.438 195 S N -1.610 114.057 115.700 -0.054 0.000 2.880 195 S HA 0.262 4.730 4.470 -0.003 0.000 0.308 195 S C -0.103 174.453 174.600 -0.073 0.000 1.195 195 S CA -0.701 57.485 58.200 -0.024 0.000 0.866 195 S CB 1.029 64.254 63.200 0.042 0.000 1.254 195 S HN -0.010 nan 8.310 nan 0.000 0.571 196 D N 0.218 120.540 120.400 -0.130 0.000 2.378 196 D HA 0.099 4.738 4.640 -0.003 0.000 0.227 196 D C 0.477 176.426 176.300 -0.584 0.000 1.012 196 D CA 1.095 54.885 54.000 -0.350 0.000 0.905 196 D CB -0.220 40.300 40.800 -0.467 0.000 0.895 196 D HN 0.634 nan 8.370 nan 0.000 0.532 197 H N -1.109 117.949 119.070 -0.020 0.000 3.233 197 H HA 0.375 4.929 4.556 -0.003 0.000 0.263 197 H C -0.065 175.243 175.328 -0.034 0.000 1.168 197 H CA -0.145 55.892 56.048 -0.018 0.000 1.159 197 H CB 1.262 31.015 29.762 -0.015 0.000 1.593 197 H HN -0.058 nan 8.280 nan 0.000 0.580 198 E N 0.051 120.254 120.200 0.005 0.000 2.412 198 E HA 0.755 5.103 4.350 -0.003 0.000 0.279 198 E C -1.379 175.143 176.600 -0.131 0.000 0.984 198 E CA -1.014 55.354 56.400 -0.053 0.000 0.788 198 E CB 2.847 32.516 29.700 -0.052 0.000 1.277 198 E HN 0.164 nan 8.360 nan 0.000 0.455 199 A N 0.749 123.447 122.820 -0.204 0.000 2.594 199 A HA 0.662 4.981 4.320 -0.003 0.000 0.295 199 A C -1.099 176.255 177.584 -0.382 0.000 1.071 199 A CA -0.660 51.167 52.037 -0.351 0.000 0.685 199 A CB 1.925 20.627 19.000 -0.497 0.000 1.285 199 A HN 0.357 nan 8.150 nan 0.000 0.405 200 T N 2.166 116.484 114.554 -0.395 0.000 2.799 200 T HA 0.521 4.870 4.350 -0.003 0.000 0.286 200 T C -0.263 174.199 174.700 -0.397 0.000 0.973 200 T CA -0.001 61.890 62.100 -0.348 0.000 1.035 200 T CB 0.244 68.968 68.868 -0.240 0.000 0.932 200 T HN 0.415 nan 8.240 nan 0.000 0.469 201 L N 3.901 124.842 121.223 -0.470 0.000 2.264 201 L HA 0.524 4.862 4.340 -0.003 0.000 0.289 201 L C 0.496 177.249 176.870 -0.194 0.000 1.044 201 L CA -0.604 53.989 54.840 -0.412 0.000 0.807 201 L CB 1.021 42.647 42.059 -0.721 0.000 1.192 201 L HN 0.416 nan 8.230 nan 0.000 0.425 202 R N 3.193 123.711 120.500 0.030 0.000 2.310 202 R HA 0.367 4.706 4.340 -0.003 0.000 0.324 202 R C -1.092 175.272 176.300 0.107 0.000 0.955 202 R CA -0.452 55.626 56.100 -0.038 0.000 0.830 202 R CB 1.438 31.445 30.300 -0.489 0.000 1.154 202 R HN 0.673 nan 8.270 nan 0.000 0.458 203 c N 6.697 125.430 118.600 0.221 0.000 2.347 203 c HA 0.534 5.102 4.570 -0.003 0.000 0.353 203 c C -1.016 173.027 174.090 -0.079 0.000 1.273 203 c CA -0.612 55.739 56.329 0.036 0.000 1.861 203 c CB -0.621 41.708 42.510 -0.302 0.000 2.420 203 c HN 0.876 nan 8.230 nan 0.000 0.542 204 W N 4.540 125.786 121.300 -0.091 0.000 2.529 204 W HA 0.620 5.279 4.660 -0.003 0.000 0.321 204 W C -0.078 176.448 176.519 0.012 0.000 1.047 204 W CA -0.456 56.863 57.345 -0.043 0.000 1.216 204 W CB 1.355 30.650 29.460 -0.275 0.000 1.357 204 W HN 0.926 nan 8.180 nan 0.000 0.489 205 A N 4.644 127.670 122.820 0.344 0.000 2.319 205 A HA 0.922 5.240 4.320 -0.003 0.000 0.310 205 A C -1.296 176.596 177.584 0.514 0.000 1.152 205 A CA -0.585 51.605 52.037 0.255 0.000 0.783 205 A CB 0.587 19.556 19.000 -0.052 0.000 1.184 205 A HN 0.708 nan 8.150 nan 0.000 0.474 206 L N 1.226 122.729 121.223 0.467 0.000 2.393 206 L HA 0.729 5.067 4.340 -0.003 0.000 0.260 206 L C 1.138 178.208 176.870 0.333 0.000 1.002 206 L CA -0.336 54.747 54.840 0.405 0.000 0.818 206 L CB 2.133 44.364 42.059 0.288 0.000 1.369 206 L HN 1.226 nan 8.230 nan 0.000 0.412 207 G N 1.293 110.192 108.800 0.165 0.000 2.179 207 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.257 207 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.257 207 G C -0.226 174.775 174.900 0.168 0.000 1.010 207 G CA 0.718 45.882 45.100 0.107 0.000 0.736 207 G HN 0.557 nan 8.290 nan 0.000 0.513 208 F N -1.385 118.629 119.950 0.106 0.000 2.408 208 F HA 0.873 5.400 4.527 -0.001 0.000 0.325 208 F C -0.171 175.833 175.800 0.340 0.000 1.082 208 F CA -2.718 55.327 58.000 0.074 0.000 1.032 208 F CB 1.061 39.889 39.000 -0.286 0.000 1.259 208 F HN 0.232 nan 8.300 nan 0.000 0.503 209 Y N 2.093 122.662 120.300 0.449 0.000 2.480 209 Y HA 0.453 5.002 4.550 -0.002 0.000 0.329 209 Y C -3.011 173.192 175.900 0.504 0.000 1.127 209 Y CA -2.432 55.945 58.100 0.462 0.000 1.037 209 Y CB 2.146 40.789 38.460 0.306 0.000 1.320 209 Y HN 0.568 nan 8.280 nan 0.000 0.446 210 P HA 0.168 nan 4.420 nan 0.000 0.275 210 P C -0.033 177.225 177.300 -0.069 0.000 1.266 210 P CA 0.576 63.294 63.100 -0.636 0.000 0.793 210 P CB 1.117 32.492 31.700 -0.541 0.000 1.074 211 A N -0.253 122.297 122.820 -0.449 0.000 1.978 211 A HA -0.153 4.166 4.320 -0.003 0.000 0.220 211 A C 1.183 178.743 177.584 -0.041 0.000 1.170 211 A CA 1.286 52.969 52.037 -0.590 0.000 0.636 211 A CB -1.160 17.115 19.000 -1.209 0.000 0.810 211 A HN 0.635 nan 8.150 nan 0.000 0.448 212 E N -0.251 119.907 120.200 -0.070 0.000 2.452 212 E HA 0.395 4.743 4.350 -0.003 0.000 0.261 212 E C -0.461 176.181 176.600 0.071 0.000 0.987 212 E CA 0.482 56.864 56.400 -0.031 0.000 0.926 212 E CB 0.078 29.722 29.700 -0.093 0.000 0.934 212 E HN 0.415 nan 8.360 nan 0.000 0.452 213 I N 2.465 123.045 120.570 0.016 0.000 2.793 213 I HA 0.216 4.384 4.170 -0.003 0.000 0.295 213 I C -1.452 174.628 176.117 -0.062 0.000 1.610 213 I CA -0.343 60.942 61.300 -0.024 0.000 0.986 213 I CB 2.096 39.947 38.000 -0.249 0.000 1.402 213 I HN 0.481 nan 8.210 nan 0.000 0.500 214 T N 6.500 121.013 114.554 -0.069 0.000 2.809 214 T HA 0.588 4.936 4.350 -0.003 0.000 0.284 214 T C -0.781 173.877 174.700 -0.070 0.000 0.992 214 T CA -0.431 61.635 62.100 -0.057 0.000 0.957 214 T CB 1.117 69.962 68.868 -0.037 0.000 0.942 214 T HN 0.250 nan 8.240 nan 0.000 0.439 215 L N 3.270 124.453 121.223 -0.066 0.000 2.341 215 L HA 0.693 5.031 4.340 -0.003 0.000 0.278 215 L C -0.057 176.783 176.870 -0.050 0.000 1.005 215 L CA -0.776 54.013 54.840 -0.085 0.000 0.818 215 L CB 1.909 43.915 42.059 -0.088 0.000 1.259 215 L HN 0.600 nan 8.230 nan 0.000 0.418 216 T N 0.147 114.664 114.554 -0.062 0.000 2.912 216 T HA 0.427 4.776 4.350 -0.003 0.000 0.299 216 T C -1.301 173.407 174.700 0.012 0.000 1.052 216 T CA -0.561 61.552 62.100 0.021 0.000 0.996 216 T CB 1.605 70.494 68.868 0.035 0.000 1.070 216 T HN 0.347 nan 8.240 nan 0.000 0.465 217 W N 1.767 123.155 121.300 0.146 0.000 2.520 217 W HA 0.569 5.226 4.660 -0.005 0.000 0.323 217 W C 0.133 176.765 176.519 0.189 0.000 1.062 217 W CA -0.552 56.912 57.345 0.200 0.000 1.215 217 W CB 1.357 30.935 29.460 0.197 0.000 1.340 217 W HN 0.426 nan 8.180 nan 0.000 0.516 218 Q N 2.654 122.780 119.800 0.542 0.000 2.356 218 Q HA 0.408 4.747 4.340 -0.003 0.000 0.270 218 Q C -0.686 175.385 176.000 0.119 0.000 1.058 218 Q CA -1.243 54.725 55.803 0.275 0.000 0.802 218 Q CB 2.850 31.706 28.738 0.197 0.000 1.303 218 Q HN 0.360 nan 8.270 nan 0.000 0.444 219 R N 2.429 122.837 120.500 -0.154 0.000 2.215 219 R HA 0.122 4.460 4.340 -0.003 0.000 0.336 219 R C -0.853 175.320 176.300 -0.211 0.000 0.996 219 R CA -0.002 55.794 56.100 -0.508 0.000 0.847 219 R CB 0.409 30.247 30.300 -0.770 0.000 1.127 219 R HN 0.654 nan 8.270 nan 0.000 0.465 220 D N 3.464 123.787 120.400 -0.128 0.000 3.012 220 D HA -0.192 4.446 4.640 -0.003 0.000 0.222 220 D C 0.634 176.927 176.300 -0.013 0.000 1.167 220 D CA 1.854 55.826 54.000 -0.046 0.000 0.854 220 D CB -1.095 39.673 40.800 -0.053 0.000 1.107 220 D HN 1.042 nan 8.370 nan 0.000 0.421 221 G N 0.016 108.821 108.800 0.008 0.000 2.159 221 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.227 221 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.227 221 G C -0.038 174.843 174.900 -0.031 0.000 0.986 221 G CA 0.452 45.553 45.100 0.001 0.000 0.651 221 G HN 0.572 nan 8.290 nan 0.000 0.523 222 E N 0.790 120.973 120.200 -0.029 0.000 2.195 222 E HA 0.544 4.892 4.350 -0.003 0.000 0.271 222 E C -0.431 176.166 176.600 -0.004 0.000 0.923 222 E CA -0.794 55.591 56.400 -0.026 0.000 0.790 222 E CB 0.826 30.510 29.700 -0.027 0.000 1.155 222 E HN 0.072 nan 8.360 nan 0.000 0.402 223 D N 2.533 122.934 120.400 0.002 0.000 2.399 223 D HA 0.058 4.696 4.640 -0.003 0.000 0.241 223 D C -0.131 176.209 176.300 0.066 0.000 1.133 223 D CA 0.339 54.361 54.000 0.037 0.000 0.890 223 D CB 0.796 41.609 40.800 0.022 0.000 1.201 223 D HN 0.325 nan 8.370 nan 0.000 0.432 224 Q N 1.157 121.030 119.800 0.122 0.000 2.211 224 Q HA 0.112 4.450 4.340 -0.003 0.000 0.301 224 Q C 0.984 177.057 176.000 0.122 0.000 0.884 224 Q CA -0.111 55.774 55.803 0.137 0.000 1.115 224 Q CB 0.174 29.046 28.738 0.224 0.000 1.217 224 Q HN 0.450 nan 8.270 nan 0.000 0.451 225 T N 0.577 115.185 114.554 0.089 0.000 2.531 225 T HA -0.288 4.061 4.350 -0.003 0.000 0.261 225 T C 1.632 176.371 174.700 0.064 0.000 1.141 225 T CA 1.844 63.986 62.100 0.071 0.000 1.176 225 T CB -0.016 68.879 68.868 0.045 0.000 0.863 225 T HN 0.215 nan 8.240 nan 0.000 0.424 226 Q N 0.956 120.785 119.800 0.048 0.000 2.364 226 Q HA -0.064 4.275 4.340 -0.003 0.000 0.209 226 Q C 1.563 177.586 176.000 0.039 0.000 0.977 226 Q CA 1.085 56.910 55.803 0.037 0.000 0.885 226 Q CB -0.149 28.605 28.738 0.028 0.000 0.941 226 Q HN 0.612 nan 8.270 nan 0.000 0.464 227 D N -1.452 118.979 120.400 0.052 0.000 2.379 227 D HA 0.036 4.674 4.640 -0.003 0.000 0.208 227 D C -0.274 176.054 176.300 0.047 0.000 1.065 227 D CA 0.233 54.257 54.000 0.040 0.000 0.848 227 D CB 0.518 41.344 40.800 0.043 0.000 0.949 227 D HN 0.039 nan 8.370 nan 0.000 0.509 228 T N 1.454 116.060 114.554 0.086 0.000 2.743 228 T HA 0.143 4.491 4.350 -0.003 0.000 0.293 228 T C 0.149 174.915 174.700 0.111 0.000 0.945 228 T CA -0.418 61.758 62.100 0.127 0.000 1.030 228 T CB 2.135 71.137 68.868 0.224 0.000 0.912 228 T HN -0.005 nan 8.240 nan 0.000 0.483 229 E N 2.988 123.261 120.200 0.123 0.000 2.259 229 E HA 0.318 4.667 4.350 -0.003 0.000 0.281 229 E C -1.159 175.521 176.600 0.132 0.000 1.037 229 E CA -0.691 55.780 56.400 0.118 0.000 0.854 229 E CB 0.481 30.281 29.700 0.167 0.000 1.051 229 E HN 0.318 nan 8.360 nan 0.000 0.409 230 L N 6.817 128.042 121.223 0.004 0.000 2.342 230 L HA 0.271 4.610 4.340 -0.003 0.000 0.276 230 L C -0.743 175.976 176.870 -0.251 0.000 0.997 230 L CA -0.841 53.955 54.840 -0.073 0.000 0.838 230 L CB 1.441 43.490 42.059 -0.017 0.000 1.224 230 L HN 0.427 nan 8.230 nan 0.000 0.416 231 V N 1.825 121.414 119.914 -0.543 0.000 3.003 231 V HA 0.480 4.598 4.120 -0.003 0.000 0.305 231 V C 0.311 176.216 176.094 -0.316 0.000 1.078 231 V CA -0.713 61.248 62.300 -0.565 0.000 1.083 231 V CB 1.056 32.281 31.823 -0.996 0.000 1.039 231 V HN 0.938 nan 8.190 nan 0.000 0.481 232 E N 1.670 121.737 120.200 -0.222 0.000 2.383 232 E HA 0.159 4.508 4.350 -0.003 0.000 0.264 232 E C -0.182 176.361 176.600 -0.096 0.000 1.050 232 E CA -0.439 55.885 56.400 -0.127 0.000 0.896 232 E CB 0.740 30.382 29.700 -0.097 0.000 0.982 232 E HN 0.816 nan 8.360 nan 0.000 0.424 233 T N 4.768 119.303 114.554 -0.033 0.000 2.867 233 T HA 0.097 4.446 4.350 -0.003 0.000 0.297 233 T C -0.003 174.750 174.700 0.088 0.000 0.989 233 T CA -0.049 62.083 62.100 0.053 0.000 1.159 233 T CB 0.063 68.959 68.868 0.047 0.000 0.928 233 T HN 0.479 nan 8.240 nan 0.000 0.538 234 R N 3.502 124.088 120.500 0.144 0.000 2.740 234 R HA 0.547 4.885 4.340 -0.003 0.000 0.282 234 R C -3.194 173.208 176.300 0.169 0.000 0.969 234 R CA -2.530 53.651 56.100 0.135 0.000 0.918 234 R CB 1.260 31.592 30.300 0.054 0.000 1.175 234 R HN 0.276 nan 8.270 nan 0.000 0.464 235 P HA 0.030 nan 4.420 nan 0.000 0.271 235 P C -0.006 177.194 177.300 -0.167 0.000 1.216 235 P CA 0.039 63.022 63.100 -0.194 0.000 0.771 235 P CB 1.457 33.083 31.700 -0.123 0.000 0.864 236 A N 3.257 125.922 122.820 -0.258 0.000 2.067 236 A HA 0.289 4.607 4.320 -0.003 0.000 0.217 236 A C 1.625 179.139 177.584 -0.116 0.000 1.156 236 A CA 1.236 53.193 52.037 -0.135 0.000 0.683 236 A CB -1.126 17.795 19.000 -0.131 0.000 0.808 236 A HN 0.703 nan 8.150 nan 0.000 0.455 237 G N -0.245 108.459 108.800 -0.160 0.000 2.148 237 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.203 237 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.203 237 G C -0.003 174.834 174.900 -0.105 0.000 0.993 237 G CA 0.732 45.766 45.100 -0.109 0.000 0.661 237 G HN 0.873 nan 8.290 nan 0.000 0.518 238 D N -1.164 119.157 120.400 -0.132 0.000 2.594 238 D HA 0.283 4.922 4.640 -0.003 0.000 0.256 238 D C 1.179 177.408 176.300 -0.117 0.000 1.393 238 D CA -0.010 53.928 54.000 -0.102 0.000 0.797 238 D CB -0.184 40.569 40.800 -0.079 0.000 1.110 238 D HN 0.469 nan 8.370 nan 0.000 0.495 239 R N -1.104 119.295 120.500 -0.167 0.000 3.489 239 R HA -0.120 4.218 4.340 -0.003 0.000 0.489 239 R C 0.143 176.295 176.300 -0.247 0.000 0.770 239 R CA 1.369 57.369 56.100 -0.167 0.000 1.404 239 R CB -2.552 27.694 30.300 -0.090 0.000 2.091 239 R HN 0.515 nan 8.270 nan 0.000 0.456 240 T N -2.020 112.351 114.554 -0.305 0.000 2.923 240 T HA 0.754 5.103 4.350 -0.003 0.000 0.281 240 T C 0.122 174.360 174.700 -0.770 0.000 0.995 240 T CA -0.663 61.255 62.100 -0.304 0.000 0.985 240 T CB 1.293 70.104 68.868 -0.095 0.000 1.114 240 T HN 0.064 nan 8.240 nan 0.000 0.548 241 F N -0.148 119.518 119.950 -0.474 0.000 2.613 241 F HA 0.641 5.167 4.527 -0.002 0.000 0.342 241 F C 0.458 175.821 175.800 -0.728 0.000 1.066 241 F CA -0.937 56.677 58.000 -0.644 0.000 1.002 241 F CB 2.061 40.542 39.000 -0.864 0.000 1.319 241 F HN 0.590 nan 8.300 nan 0.000 0.495 242 Q N 0.665 120.408 119.800 -0.095 0.000 2.416 242 Q HA 0.605 4.943 4.340 -0.003 0.000 0.281 242 Q C -1.553 174.672 176.000 0.375 0.000 1.067 242 Q CA -1.319 54.633 55.803 0.249 0.000 0.809 242 Q CB 3.739 32.636 28.738 0.265 0.000 1.418 242 Q HN 0.478 nan 8.270 nan 0.000 0.411 243 K N 1.384 122.062 120.400 0.463 0.000 2.578 243 K HA 0.467 4.785 4.320 -0.003 0.000 0.269 243 K C -1.945 174.787 176.600 0.220 0.000 0.941 243 K CA -0.567 55.860 56.287 0.234 0.000 0.847 243 K CB 1.986 34.634 32.500 0.248 0.000 1.397 243 K HN 0.779 nan 8.250 nan 0.000 0.422 244 W N 1.004 122.264 121.300 -0.067 0.000 3.029 244 W HA 0.828 5.486 4.660 -0.004 0.000 0.339 244 W C -1.787 174.641 176.519 -0.152 0.000 1.198 244 W CA -1.159 56.041 57.345 -0.241 0.000 1.148 244 W CB 1.370 30.399 29.460 -0.719 0.000 1.451 244 W HN 0.657 nan 8.180 nan 0.000 0.564 245 A N 1.197 124.256 122.820 0.398 0.000 2.393 245 A HA 0.869 5.188 4.320 -0.003 0.000 0.306 245 A C -1.319 176.628 177.584 0.604 0.000 1.050 245 A CA -0.588 51.723 52.037 0.456 0.000 0.724 245 A CB 1.348 20.513 19.000 0.276 0.000 1.248 245 A HN 1.212 nan 8.150 nan 0.000 0.424 246 A N 0.947 124.054 122.820 0.479 0.000 2.401 246 A HA 0.846 5.165 4.320 -0.003 0.000 0.310 246 A C -1.133 176.393 177.584 -0.097 0.000 1.075 246 A CA -0.671 51.434 52.037 0.112 0.000 0.746 246 A CB 1.705 20.660 19.000 -0.076 0.000 1.277 246 A HN 1.985 nan 8.150 nan 0.000 0.425 247 V N 2.141 121.778 119.914 -0.462 0.000 2.841 247 V HA 0.568 4.686 4.120 -0.003 0.000 0.310 247 V C -1.029 174.785 176.094 -0.467 0.000 1.090 247 V CA -0.478 61.542 62.300 -0.467 0.000 0.930 247 V CB 2.158 33.568 31.823 -0.688 0.000 1.014 247 V HN 0.807 nan 8.190 nan 0.000 0.425 248 V N 6.898 126.622 119.914 -0.316 0.000 2.432 248 V HA 0.549 4.667 4.120 -0.003 0.000 0.275 248 V C -0.000 175.904 176.094 -0.316 0.000 1.043 248 V CA 0.034 62.164 62.300 -0.283 0.000 0.925 248 V CB 1.520 33.240 31.823 -0.171 0.000 0.985 248 V HN 0.864 nan 8.190 nan 0.000 0.466 249 V N 3.982 123.675 119.914 -0.367 0.000 2.864 249 V HA 0.747 4.865 4.120 -0.003 0.000 0.314 249 V C -2.861 173.135 176.094 -0.163 0.000 1.073 249 V CA -3.059 59.031 62.300 -0.350 0.000 0.956 249 V CB 2.034 33.433 31.823 -0.708 0.000 1.023 249 V HN 0.636 nan 8.190 nan 0.000 0.435 250 P HA 0.175 nan 4.420 nan 0.000 0.271 250 P C 0.026 177.330 177.300 0.008 0.000 1.220 250 P CA 0.383 63.483 63.100 0.001 0.000 0.768 250 P CB 0.684 32.409 31.700 0.042 0.000 0.848 251 S N 2.992 118.702 115.700 0.016 0.000 2.563 251 S HA 0.274 4.742 4.470 -0.003 0.000 0.294 251 S C 1.528 176.160 174.600 0.053 0.000 1.279 251 S CA 1.303 59.520 58.200 0.029 0.000 1.069 251 S CB -1.171 62.034 63.200 0.007 0.000 0.828 251 S HN 0.867 nan 8.310 nan 0.000 0.497 252 G N 4.085 112.928 108.800 0.071 0.000 2.232 252 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.226 252 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.226 252 G C 0.392 175.354 174.900 0.103 0.000 0.996 252 G CA 0.339 45.487 45.100 0.081 0.000 0.626 252 G HN 0.687 nan 8.290 nan 0.000 0.509 253 E N 0.188 120.459 120.200 0.118 0.000 2.476 253 E HA 0.219 4.567 4.350 -0.003 0.000 0.196 253 E C 1.641 178.402 176.600 0.267 0.000 1.029 253 E CA 0.118 56.630 56.400 0.186 0.000 0.896 253 E CB 0.206 30.047 29.700 0.235 0.000 1.012 253 E HN 0.503 nan 8.360 nan 0.000 0.475 254 E N 1.063 121.377 120.200 0.190 0.000 2.118 254 E HA -0.179 4.170 4.350 -0.003 0.000 0.195 254 E C 1.595 178.394 176.600 0.331 0.000 0.992 254 E CA 0.998 57.524 56.400 0.211 0.000 0.804 254 E CB 0.075 29.914 29.700 0.232 0.000 0.741 254 E HN 0.093 nan 8.360 nan 0.000 0.458 255 Q N -0.118 119.845 119.800 0.271 0.000 2.444 255 Q HA 0.051 4.389 4.340 -0.003 0.000 0.206 255 Q C 1.056 177.182 176.000 0.211 0.000 0.948 255 Q CA 0.418 56.357 55.803 0.227 0.000 0.946 255 Q CB 0.307 29.127 28.738 0.136 0.000 1.027 255 Q HN 0.310 nan 8.270 nan 0.000 0.513 256 R N -0.964 119.683 120.500 0.246 0.000 2.312 256 R HA 0.113 4.451 4.340 -0.003 0.000 0.205 256 R C -0.205 176.142 176.300 0.078 0.000 0.904 256 R CA 0.036 56.205 56.100 0.116 0.000 1.052 256 R CB 0.504 30.810 30.300 0.010 0.000 1.014 256 R HN 0.100 nan 8.270 nan 0.000 0.503 257 Y N 1.220 121.631 120.300 0.186 0.000 2.320 257 Y HA 0.179 4.730 4.550 0.001 0.000 0.334 257 Y C 0.622 176.776 175.900 0.423 0.000 1.055 257 Y CA -0.495 57.778 58.100 0.289 0.000 1.143 257 Y CB 1.687 40.243 38.460 0.160 0.000 1.193 257 Y HN -0.106 nan 8.280 nan 0.000 0.477 258 T N -0.413 114.457 114.554 0.527 0.000 2.841 258 T HA 0.388 4.737 4.350 -0.003 0.000 0.283 258 T C -0.777 173.917 174.700 -0.009 0.000 1.000 258 T CA -0.845 61.397 62.100 0.237 0.000 0.977 258 T CB 0.984 69.895 68.868 0.071 0.000 0.979 258 T HN 0.740 nan 8.240 nan 0.000 0.446 259 c N 4.593 122.899 118.600 -0.491 0.000 2.369 259 c HA 0.462 5.030 4.570 -0.003 0.000 0.358 259 c C -0.142 173.574 174.090 -0.623 0.000 1.274 259 c CA -0.350 55.462 56.329 -0.862 0.000 1.935 259 c CB -1.148 40.733 42.510 -1.050 0.000 2.431 259 c HN 0.949 nan 8.230 nan 0.000 0.545 260 H N 4.543 123.449 119.070 -0.273 0.000 2.511 260 H HA 0.464 5.020 4.556 0.000 0.000 0.328 260 H C -0.695 174.547 175.328 -0.144 0.000 1.044 260 H CA -0.237 55.724 56.048 -0.146 0.000 1.212 260 H CB 1.705 31.415 29.762 -0.087 0.000 1.428 260 H HN 0.476 nan 8.280 nan 0.000 0.483 261 V N 4.488 124.374 119.914 -0.046 0.000 2.448 261 V HA 0.214 4.333 4.120 -0.003 0.000 0.295 261 V C -0.156 175.922 176.094 -0.026 0.000 1.025 261 V CA -0.692 61.569 62.300 -0.065 0.000 0.859 261 V CB 1.948 33.715 31.823 -0.094 0.000 0.988 261 V HN 0.721 nan 8.190 nan 0.000 0.431 262 Q N 3.048 122.831 119.800 -0.028 0.000 2.333 262 Q HA 0.690 5.028 4.340 -0.003 0.000 0.267 262 Q C -1.278 174.732 176.000 0.017 0.000 1.012 262 Q CA -0.671 55.127 55.803 -0.007 0.000 0.824 262 Q CB 2.496 31.223 28.738 -0.018 0.000 1.290 262 Q HN 0.856 nan 8.270 nan 0.000 0.449 263 H N -0.027 118.994 119.070 -0.083 0.000 3.123 263 H HA 0.030 4.584 4.556 -0.003 0.000 0.346 263 H C 0.006 175.314 175.328 -0.033 0.000 1.138 263 H CA -0.354 55.643 56.048 -0.086 0.000 1.273 263 H CB 1.202 30.885 29.762 -0.132 0.000 1.926 263 H HN 0.755 nan 8.280 nan 0.000 0.524 264 E N 2.261 122.153 120.200 -0.513 0.000 2.267 264 E HA -0.099 4.249 4.350 -0.003 0.000 0.197 264 E C 1.401 177.934 176.600 -0.111 0.000 0.998 264 E CA 1.129 57.369 56.400 -0.267 0.000 0.830 264 E CB -0.081 29.456 29.700 -0.272 0.000 0.751 264 E HN 0.663 nan 8.360 nan 0.000 0.491 265 G N 1.179 109.977 108.800 -0.003 0.000 2.776 265 G HA2 0.035 3.993 3.960 -0.003 0.000 0.209 265 G HA3 0.035 3.993 3.960 -0.003 0.000 0.209 265 G C 0.459 175.465 174.900 0.177 0.000 1.145 265 G CA -0.028 45.207 45.100 0.225 0.000 0.791 265 G HN 0.103 nan 8.290 nan 0.000 0.530 266 L N 0.864 122.163 121.223 0.127 0.000 2.313 266 L HA 0.296 4.635 4.340 -0.003 0.000 0.283 266 L C -0.959 175.939 176.870 0.047 0.000 1.013 266 L CA -2.026 52.867 54.840 0.087 0.000 0.816 266 L CB 2.209 44.316 42.059 0.080 0.000 1.236 266 L HN -0.095 nan 8.230 nan 0.000 0.419 267 P HA -0.129 nan 4.420 nan 0.000 0.214 267 P C -0.075 177.236 177.300 0.019 0.000 1.163 267 P CA 1.436 64.552 63.100 0.026 0.000 0.889 267 P CB 0.400 32.115 31.700 0.027 0.000 0.790 268 K N -1.577 118.836 120.400 0.022 0.000 2.512 268 K HA 0.482 4.800 4.320 -0.003 0.000 0.263 268 K C -2.818 173.795 176.600 0.022 0.000 0.966 268 K CA -2.421 53.877 56.287 0.018 0.000 0.851 268 K CB 1.631 34.141 32.500 0.017 0.000 1.395 268 K HN -0.228 nan 8.250 nan 0.000 0.440 269 P HA 0.008 nan 4.420 nan 0.000 0.265 269 P C -0.784 176.530 177.300 0.024 0.000 1.187 269 P CA 0.145 63.261 63.100 0.027 0.000 0.766 269 P CB 0.400 32.124 31.700 0.039 0.000 0.820 270 L N 2.131 123.357 121.223 0.006 0.000 2.421 270 L HA 0.454 4.792 4.340 -0.003 0.000 0.263 270 L C 0.669 177.497 176.870 -0.071 0.000 1.122 270 L CA 0.068 54.895 54.840 -0.021 0.000 0.804 270 L CB 0.757 42.798 42.059 -0.030 0.000 1.150 270 L HN 0.312 nan 8.230 nan 0.000 0.457 271 T N 2.695 117.180 114.554 -0.115 0.000 2.921 271 T HA 0.698 5.047 4.350 -0.003 0.000 0.297 271 T C -0.915 173.678 174.700 -0.179 0.000 1.013 271 T CA -0.439 61.498 62.100 -0.272 0.000 0.990 271 T CB 1.617 70.359 68.868 -0.209 0.000 1.023 271 T HN 0.134 nan 8.240 nan 0.000 0.447 272 L N 2.359 123.457 121.223 -0.210 0.000 2.359 272 L HA 0.780 5.118 4.340 -0.003 0.000 0.256 272 L C -0.106 176.753 176.870 -0.017 0.000 1.026 272 L CA -0.969 53.826 54.840 -0.075 0.000 0.828 272 L CB 1.883 43.921 42.059 -0.035 0.000 1.406 272 L HN 0.498 nan 8.230 nan 0.000 0.413 273 R N -0.752 119.804 120.500 0.094 0.000 2.836 273 R HA 0.399 4.737 4.340 -0.003 0.000 0.269 273 R C -1.765 174.707 176.300 0.285 0.000 1.010 273 R CA -0.765 55.465 56.100 0.217 0.000 0.930 273 R CB 1.470 31.872 30.300 0.171 0.000 1.218 273 R HN 0.615 nan 8.270 nan 0.000 0.473 274 W N 2.764 124.164 121.300 0.168 0.000 2.489 274 W HA 0.055 4.713 4.660 -0.004 0.000 0.327 274 W C -0.713 175.840 176.519 0.057 0.000 1.436 274 W CA -0.058 57.359 57.345 0.119 0.000 1.315 274 W CB 0.298 29.808 29.460 0.083 0.000 1.373 274 W HN 0.424 nan 8.180 nan 0.000 0.557 275 E N 7.710 127.815 120.200 -0.159 0.000 2.028 275 E HA 0.190 4.539 4.350 -0.003 0.000 0.266 275 E C -1.642 174.623 176.600 -0.558 0.000 0.962 275 E CA -1.616 54.596 56.400 -0.313 0.000 0.784 275 E CB 0.472 30.108 29.700 -0.106 0.000 1.114 275 E HN 0.273 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.565 63.100 -0.891 0.000 0.800 276 P CB 0.000 31.036 31.700 -1.107 0.000 0.726