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 2znm_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTEGEDYLVL DKPIPQEQSG KIEVLEFFGY FCVHCHHFDP LLLKLGKALP DATA SEQUENCE SDAYLRTEHV VWQPEXLGLA RXAAAVNLSG LKYQANPAVF KAVYEQKIRL DATA SEQUENCE ENRSVAGKWA LSQKGFDGKK LXRAYDSPEA AAAALKXQKL TEQYRIDSTP DATA SEQUENCE TVIVGGKYRV IFNNGFDGGV HTIKELVAKV REERK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.950 176.870 0.133 0.000 1.165 3 L CA 0.000 54.885 54.840 0.075 0.000 0.813 3 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 4 T N 2.281 116.945 114.554 0.183 0.000 3.109 4 T HA 0.245 4.594 4.350 -0.001 0.000 0.311 4 T C -0.800 173.870 174.700 -0.051 0.000 1.011 4 T CA -0.530 61.630 62.100 0.099 0.000 1.026 4 T CB 2.127 71.014 68.868 0.032 0.000 1.047 4 T HN 0.615 nan 8.240 nan 0.000 0.448 5 E N 1.368 121.428 120.200 -0.233 0.000 2.465 5 E HA 0.297 4.647 4.350 -0.001 0.000 0.260 5 E C 1.374 177.766 176.600 -0.346 0.000 0.980 5 E CA 1.462 57.472 56.400 -0.650 0.000 0.927 5 E CB -0.031 29.412 29.700 -0.430 0.000 0.934 5 E HN 1.009 nan 8.360 nan 0.000 0.459 6 G N 3.931 112.516 108.800 -0.358 0.000 2.234 6 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 6 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 6 G C 0.771 175.605 174.900 -0.111 0.000 0.987 6 G CA 0.691 45.685 45.100 -0.177 0.000 0.625 6 G HN 0.664 nan 8.290 nan 0.000 0.532 7 E N -0.943 119.192 120.200 -0.108 0.000 2.280 7 E HA 0.099 4.449 4.350 -0.001 0.000 0.197 7 E C 1.504 178.096 176.600 -0.014 0.000 0.913 7 E CA 0.118 56.494 56.400 -0.041 0.000 0.995 7 E CB 0.160 29.849 29.700 -0.019 0.000 0.991 7 E HN 0.241 nan 8.360 nan 0.000 0.484 8 D N -0.539 119.868 120.400 0.012 0.000 2.301 8 D HA 0.037 4.677 4.640 -0.001 0.000 0.206 8 D C -0.183 176.199 176.300 0.136 0.000 0.979 8 D CA 0.703 54.755 54.000 0.087 0.000 0.874 8 D CB 0.724 41.629 40.800 0.176 0.000 0.968 8 D HN 0.136 nan 8.370 nan 0.000 0.510 9 Y N -1.849 118.416 120.300 -0.058 0.000 2.713 9 Y HA 0.533 5.082 4.550 -0.001 0.000 0.335 9 Y C -1.985 173.919 175.900 0.007 0.000 1.222 9 Y CA -1.320 56.753 58.100 -0.044 0.000 1.061 9 Y CB 0.707 39.126 38.460 -0.068 0.000 1.314 9 Y HN -0.349 nan 8.280 nan 0.000 0.453 10 L N 2.227 123.490 121.223 0.067 0.000 2.354 10 L HA 0.744 5.084 4.340 -0.001 0.000 0.269 10 L C -1.000 176.003 176.870 0.222 0.000 1.005 10 L CA -1.582 53.261 54.840 0.005 0.000 0.819 10 L CB 2.297 44.375 42.059 0.032 0.000 1.311 10 L HN 0.574 nan 8.230 nan 0.000 0.423 11 V N 3.394 123.402 119.914 0.156 0.000 2.385 11 V HA 0.263 4.383 4.120 -0.001 0.000 0.269 11 V C 0.432 176.574 176.094 0.081 0.000 1.043 11 V CA -0.510 61.910 62.300 0.199 0.000 0.906 11 V CB 1.015 32.956 31.823 0.197 0.000 0.995 11 V HN 0.473 nan 8.190 nan 0.000 0.467 12 L N 3.518 124.766 121.223 0.043 0.000 2.461 12 L HA 0.152 4.492 4.340 -0.001 0.000 0.272 12 L C 1.255 178.144 176.870 0.033 0.000 1.197 12 L CA -0.143 54.720 54.840 0.037 0.000 0.836 12 L CB 0.295 42.365 42.059 0.019 0.000 1.105 12 L HN 0.594 nan 8.230 nan 0.000 0.477 13 D N 0.777 121.210 120.400 0.055 0.000 2.091 13 D HA -0.037 4.603 4.640 -0.001 0.000 0.199 13 D C 0.278 176.612 176.300 0.056 0.000 0.980 13 D CA 1.544 55.572 54.000 0.047 0.000 0.831 13 D CB 0.314 41.140 40.800 0.044 0.000 0.987 13 D HN 0.285 nan 8.370 nan 0.000 0.460 14 K N 1.479 121.940 120.400 0.102 0.000 2.307 14 K HA 0.340 4.660 4.320 -0.001 0.000 0.263 14 K C -2.496 174.202 176.600 0.165 0.000 0.973 14 K CA -1.889 54.479 56.287 0.135 0.000 0.846 14 K CB 1.835 34.434 32.500 0.166 0.000 1.100 14 K HN 0.048 nan 8.250 nan 0.000 0.438 15 P HA 0.193 nan 4.420 nan 0.000 0.271 15 P C -0.113 177.155 177.300 -0.053 0.000 1.218 15 P CA -0.179 62.905 63.100 -0.027 0.000 0.780 15 P CB 0.640 32.310 31.700 -0.050 0.000 0.901 16 I N 4.560 124.966 120.570 -0.272 0.000 2.337 16 I HA 0.150 4.320 4.170 -0.001 0.000 0.291 16 I C -1.677 174.363 176.117 -0.128 0.000 1.046 16 I CA -2.292 58.774 61.300 -0.390 0.000 1.324 16 I CB 0.507 38.164 38.000 -0.573 0.000 1.409 16 I HN 0.147 nan 8.210 nan 0.000 0.494 17 P HA -0.002 nan 4.420 nan 0.000 0.263 17 P C -0.689 176.614 177.300 0.005 0.000 1.195 17 P CA 0.068 63.173 63.100 0.009 0.000 0.762 17 P CB 0.390 32.119 31.700 0.048 0.000 0.799 18 Q N 1.851 121.659 119.800 0.015 0.000 2.454 18 Q HA 0.014 4.353 4.340 -0.001 0.000 0.247 18 Q C 1.298 177.355 176.000 0.096 0.000 1.028 18 Q CA -0.013 55.825 55.803 0.059 0.000 0.910 18 Q CB 0.620 29.415 28.738 0.095 0.000 1.276 18 Q HN 0.465 nan 8.270 nan 0.000 0.489 19 E N 0.598 120.891 120.200 0.156 0.000 2.051 19 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 19 E C -0.075 176.550 176.600 0.041 0.000 0.991 19 E CA 1.117 57.575 56.400 0.096 0.000 0.799 19 E CB 0.283 30.044 29.700 0.102 0.000 0.748 19 E HN 0.434 nan 8.360 nan 0.000 0.449 20 Q N 0.680 120.523 119.800 0.073 0.000 2.348 20 Q HA 0.302 4.641 4.340 -0.001 0.000 0.265 20 Q C -1.070 174.974 176.000 0.074 0.000 0.998 20 Q CA -0.487 55.294 55.803 -0.037 0.000 0.831 20 Q CB 2.194 30.742 28.738 -0.316 0.000 1.251 20 Q HN -0.031 nan 8.270 nan 0.000 0.456 21 S N 0.575 116.295 115.700 0.034 0.000 2.579 21 S HA 0.389 4.858 4.470 -0.001 0.000 0.275 21 S C 1.183 175.803 174.600 0.034 0.000 1.345 21 S CA 0.684 58.907 58.200 0.038 0.000 1.031 21 S CB 0.913 64.125 63.200 0.020 0.000 0.892 21 S HN 1.000 nan 8.310 nan 0.000 0.529 22 G N 1.673 110.498 108.800 0.040 0.000 2.336 22 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.233 22 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.233 22 G C 0.002 174.934 174.900 0.054 0.000 1.053 22 G CA 0.075 45.195 45.100 0.033 0.000 0.625 22 G HN 0.589 nan 8.290 nan 0.000 0.511 23 K N 0.013 120.474 120.400 0.102 0.000 2.245 23 K HA 0.747 5.067 4.320 -0.001 0.000 0.234 23 K C -0.390 176.319 176.600 0.182 0.000 1.021 23 K CA -0.880 55.507 56.287 0.167 0.000 0.898 23 K CB 1.768 34.423 32.500 0.258 0.000 1.163 23 K HN 0.213 nan 8.250 nan 0.000 0.459 24 I N 1.302 121.942 120.570 0.118 0.000 2.321 24 I HA 0.138 4.308 4.170 -0.001 0.000 0.291 24 I C 0.190 176.153 176.117 -0.256 0.000 0.998 24 I CA -0.380 60.904 61.300 -0.025 0.000 1.227 24 I CB 1.305 39.286 38.000 -0.032 0.000 1.368 24 I HN 0.520 nan 8.210 nan 0.000 0.466 25 E N 6.093 126.062 120.200 -0.385 0.000 2.227 25 E HA 0.403 4.753 4.350 -0.001 0.000 0.282 25 E C -1.340 175.002 176.600 -0.431 0.000 1.015 25 E CA -0.612 55.321 56.400 -0.778 0.000 0.823 25 E CB 1.512 30.858 29.700 -0.590 0.000 1.081 25 E HN 0.357 nan 8.360 nan 0.000 0.396 26 V N 6.328 125.983 119.914 -0.432 0.000 2.311 26 V HA 0.206 4.326 4.120 -0.001 0.000 0.275 26 V C -0.476 175.497 176.094 -0.202 0.000 1.022 26 V CA -0.741 61.423 62.300 -0.226 0.000 0.830 26 V CB 0.936 32.667 31.823 -0.152 0.000 1.012 26 V HN 0.556 nan 8.190 nan 0.000 0.452 27 L N 4.947 126.078 121.223 -0.154 0.000 2.265 27 L HA 0.548 4.888 4.340 -0.001 0.000 0.289 27 L C -0.056 176.754 176.870 -0.101 0.000 1.033 27 L CA 0.249 54.987 54.840 -0.170 0.000 0.814 27 L CB 1.205 43.139 42.059 -0.209 0.000 1.203 27 L HN 0.702 nan 8.230 nan 0.000 0.423 28 E N 4.610 124.747 120.200 -0.104 0.000 2.134 28 E HA 0.251 4.601 4.350 -0.001 0.000 0.278 28 E C -1.371 175.210 176.600 -0.033 0.000 0.959 28 E CA -0.644 55.764 56.400 0.014 0.000 0.783 28 E CB 0.676 30.403 29.700 0.044 0.000 1.095 28 E HN 0.530 nan 8.360 nan 0.000 0.399 29 F N 5.465 125.496 119.950 0.135 0.000 2.420 29 F HA 0.267 4.794 4.527 -0.000 0.000 0.352 29 F C 0.249 176.114 175.800 0.108 0.000 1.108 29 F CA -0.391 57.670 58.000 0.102 0.000 1.162 29 F CB 0.370 39.410 39.000 0.066 0.000 1.118 29 F HN 0.370 nan 8.300 nan 0.000 0.510 30 F N 0.689 120.581 119.950 -0.097 0.000 2.764 30 F HA 1.016 5.542 4.527 -0.000 0.000 0.347 30 F C -0.516 174.840 175.800 -0.741 0.000 1.151 30 F CA -1.830 56.002 58.000 -0.281 0.000 1.021 30 F CB 1.326 40.190 39.000 -0.226 0.000 1.438 30 F HN 0.526 nan 8.300 nan 0.000 0.516 31 G N -0.831 107.288 108.800 -1.135 0.000 2.733 31 G HA2 0.403 4.362 3.960 -0.001 0.000 0.297 31 G HA3 0.403 4.362 3.960 -0.001 0.000 0.297 31 G C -1.602 172.691 174.900 -1.011 0.000 1.422 31 G CA -0.681 43.221 45.100 -1.996 0.000 0.942 31 G HN 0.678 nan 8.290 nan 0.000 0.510 32 Y N 0.896 120.911 120.300 -0.475 0.000 2.639 32 Y HA 0.010 4.559 4.550 -0.001 0.000 0.297 32 Y C 2.162 178.156 175.900 0.156 0.000 1.151 32 Y CA 0.831 58.815 58.100 -0.194 0.000 1.335 32 Y CB -0.339 37.960 38.460 -0.268 0.000 0.994 32 Y HN 0.617 nan 8.280 nan 0.000 0.548 33 F N -3.605 116.576 119.950 0.386 0.000 2.797 33 F HA 0.287 4.814 4.527 -0.001 0.000 0.302 33 F C 0.516 176.485 175.800 0.281 0.000 1.130 33 F CA -1.709 56.506 58.000 0.359 0.000 1.387 33 F CB -1.501 37.634 39.000 0.225 0.000 1.107 33 F HN -0.235 nan 8.300 nan 0.000 0.577 34 C N 2.804 122.180 119.300 0.126 0.000 2.566 34 C HA 0.458 4.917 4.460 -0.001 0.000 0.393 34 C C 0.769 175.623 174.990 -0.226 0.000 1.309 34 C CA -1.032 57.983 59.018 -0.004 0.000 1.801 34 C CB -0.134 27.585 27.740 -0.035 0.000 2.493 34 C HN 0.201 nan 8.230 nan 0.000 0.575 35 V N 5.199 124.896 119.914 -0.361 0.000 2.406 35 V HA 0.261 4.381 4.120 -0.001 0.000 0.272 35 V C -0.050 175.677 176.094 -0.613 0.000 1.043 35 V CA -0.087 61.863 62.300 -0.584 0.000 0.915 35 V CB 0.169 31.654 31.823 -0.564 0.000 0.988 35 V HN 0.903 nan 8.190 nan 0.000 0.466 36 H N 2.260 121.189 119.070 -0.236 0.000 2.572 36 H HA 0.271 4.827 4.556 -0.001 0.000 0.359 36 H C 1.058 176.155 175.328 -0.385 0.000 1.134 36 H CA -0.686 55.161 56.048 -0.335 0.000 1.187 36 H CB 1.342 30.833 29.762 -0.451 0.000 1.597 36 H HN 0.839 nan 8.280 nan 0.000 0.524 37 C N 0.724 119.841 119.300 -0.305 0.000 2.419 37 C HA -0.069 4.390 4.460 -0.001 0.000 0.281 37 C C 1.166 175.841 174.990 -0.525 0.000 1.336 37 C CA 0.500 59.266 59.018 -0.421 0.000 1.770 37 C CB -0.513 26.963 27.740 -0.440 0.000 1.929 37 C HN 0.779 nan 8.230 nan 0.000 0.509 38 H N -0.407 118.495 119.070 -0.279 0.000 2.528 38 H HA 0.178 4.734 4.556 -0.001 0.000 0.282 38 H C 0.115 175.509 175.328 0.109 0.000 1.097 38 H CA 0.196 56.203 56.048 -0.068 0.000 1.121 38 H CB -0.456 29.349 29.762 0.071 0.000 1.590 38 H HN 0.657 nan 8.280 nan 0.000 0.553 39 H N -0.613 118.528 119.070 0.117 0.000 2.862 39 H HA -0.192 4.363 4.556 -0.001 0.000 0.290 39 H C -0.489 174.869 175.328 0.050 0.000 1.211 39 H CA 1.271 57.386 56.048 0.112 0.000 1.140 39 H CB -2.404 27.501 29.762 0.238 0.000 1.341 39 H HN 0.399 nan 8.280 nan 0.000 0.392 40 F N -1.617 118.276 119.950 -0.094 0.000 2.654 40 F HA 0.481 5.007 4.527 -0.001 0.000 0.308 40 F C -0.774 174.682 175.800 -0.573 0.000 1.108 40 F CA -1.525 56.351 58.000 -0.206 0.000 0.957 40 F CB 1.275 40.277 39.000 0.003 0.000 1.309 40 F HN -0.199 nan 8.300 nan 0.000 0.446 41 D N 3.880 123.980 120.400 -0.500 0.000 2.339 41 D HA 0.273 4.913 4.640 -0.001 0.000 0.256 41 D C -1.818 174.383 176.300 -0.165 0.000 1.214 41 D CA -1.877 51.663 54.000 -0.766 0.000 0.877 41 D CB 1.834 42.421 40.800 -0.355 0.000 1.111 41 D HN 0.324 nan 8.370 nan 0.000 0.478 42 P HA -0.095 nan 4.420 nan 0.000 0.219 42 P C 1.576 179.048 177.300 0.286 0.000 1.150 42 P CA 0.257 63.372 63.100 0.025 0.000 0.814 42 P CB 0.317 31.862 31.700 -0.258 0.000 0.787 43 L N -1.131 120.299 121.223 0.345 0.000 2.056 43 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 43 L C 2.035 179.009 176.870 0.175 0.000 1.078 43 L CA 1.785 56.844 54.840 0.365 0.000 0.749 43 L CB -1.316 40.900 42.059 0.261 0.000 0.901 43 L HN -0.165 nan 8.230 nan 0.000 0.433 44 L N -0.774 120.521 121.223 0.120 0.000 2.046 44 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 44 L C 2.434 179.361 176.870 0.095 0.000 1.077 44 L CA 1.639 56.528 54.840 0.080 0.000 0.747 44 L CB -1.196 40.891 42.059 0.047 0.000 0.896 44 L HN 0.324 nan 8.230 nan 0.000 0.432 45 L N -0.553 120.751 121.223 0.135 0.000 1.990 45 L HA -0.321 4.019 4.340 -0.001 0.000 0.213 45 L C 2.687 179.609 176.870 0.086 0.000 1.072 45 L CA 1.890 56.784 54.840 0.090 0.000 0.755 45 L CB -0.301 41.841 42.059 0.137 0.000 0.889 45 L HN 0.351 nan 8.230 nan 0.000 0.432 46 K N -0.233 120.256 120.400 0.149 0.000 2.026 46 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 46 K C 2.200 178.838 176.600 0.063 0.000 1.048 46 K CA 1.256 57.619 56.287 0.127 0.000 0.929 46 K CB -0.098 32.529 32.500 0.213 0.000 0.713 46 K HN 0.313 nan 8.250 nan 0.000 0.439 47 L N 0.132 121.385 121.223 0.049 0.000 2.013 47 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 47 L C 2.572 179.452 176.870 0.017 0.000 1.073 47 L CA 1.648 56.497 54.840 0.015 0.000 0.753 47 L CB -1.098 40.966 42.059 0.008 0.000 0.890 47 L HN 0.462 nan 8.230 nan 0.000 0.432 48 G N -0.111 108.705 108.800 0.028 0.000 2.503 48 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.221 48 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.221 48 G C 1.712 176.618 174.900 0.010 0.000 1.131 48 G CA 0.759 45.873 45.100 0.023 0.000 0.756 48 G HN 0.221 nan 8.290 nan 0.000 0.572 49 K N 0.294 120.699 120.400 0.009 0.000 2.262 49 K HA 0.286 4.605 4.320 -0.001 0.000 0.200 49 K C 2.592 179.195 176.600 0.004 0.000 1.049 49 K CA 0.918 57.206 56.287 0.002 0.000 0.979 49 K CB -0.083 32.418 32.500 0.002 0.000 0.773 49 K HN 0.294 nan 8.250 nan 0.000 0.474 50 A N 0.920 123.744 122.820 0.006 0.000 2.044 50 A HA 0.180 4.499 4.320 -0.001 0.000 0.213 50 A C 1.069 178.648 177.584 -0.008 0.000 1.169 50 A CA -0.053 51.984 52.037 0.000 0.000 0.724 50 A CB -0.086 18.915 19.000 0.001 0.000 0.840 50 A HN 0.091 nan 8.150 nan 0.000 0.463 51 L N 2.068 123.287 121.223 -0.008 0.000 2.456 51 L HA 0.193 4.533 4.340 -0.001 0.000 0.272 51 L C -1.744 175.124 176.870 -0.004 0.000 1.189 51 L CA -1.579 53.253 54.840 -0.012 0.000 0.846 51 L CB 0.186 42.239 42.059 -0.011 0.000 1.111 51 L HN 0.233 nan 8.230 nan 0.000 0.475 52 P HA 0.069 nan 4.420 nan 0.000 0.274 52 P C 0.512 177.818 177.300 0.011 0.000 1.256 52 P CA -0.541 62.558 63.100 -0.002 0.000 0.795 52 P CB 0.675 32.369 31.700 -0.009 0.000 1.038 53 S N -0.253 115.455 115.700 0.012 0.000 2.419 53 S HA -0.190 4.280 4.470 -0.001 0.000 0.235 53 S C 1.042 175.664 174.600 0.036 0.000 1.019 53 S CA 1.456 59.669 58.200 0.021 0.000 0.982 53 S CB -1.054 62.153 63.200 0.012 0.000 0.789 53 S HN 0.618 nan 8.310 nan 0.000 0.490 54 D N 1.432 121.853 120.400 0.034 0.000 2.328 54 D HA 0.406 5.045 4.640 -0.001 0.000 0.221 54 D C 0.445 176.794 176.300 0.081 0.000 1.072 54 D CA 0.259 54.290 54.000 0.052 0.000 0.850 54 D CB -0.135 40.684 40.800 0.032 0.000 0.922 54 D HN 0.553 nan 8.370 nan 0.000 0.516 55 A N 0.210 123.070 122.820 0.068 0.000 2.320 55 A HA 0.670 4.990 4.320 -0.001 0.000 0.334 55 A C -1.038 176.628 177.584 0.136 0.000 1.147 55 A CA -0.880 51.188 52.037 0.051 0.000 0.820 55 A CB 0.902 19.891 19.000 -0.018 0.000 1.218 55 A HN 0.333 nan 8.150 nan 0.000 0.482 56 Y N -0.498 119.790 120.300 -0.019 0.000 2.597 56 Y HA 0.739 5.288 4.550 -0.001 0.000 0.340 56 Y C -1.592 174.294 175.900 -0.023 0.000 1.097 56 Y CA -1.696 56.393 58.100 -0.018 0.000 1.037 56 Y CB 0.872 39.321 38.460 -0.018 0.000 1.305 56 Y HN 0.412 nan 8.280 nan 0.000 0.463 57 L N 3.735 125.012 121.223 0.089 0.000 2.289 57 L HA 0.587 4.926 4.340 -0.001 0.000 0.285 57 L C -0.233 176.671 176.870 0.056 0.000 1.049 57 L CA -0.523 54.317 54.840 -0.000 0.000 0.804 57 L CB 1.269 43.341 42.059 0.022 0.000 1.195 57 L HN 0.891 nan 8.230 nan 0.000 0.428 58 R N 1.405 121.879 120.500 -0.043 0.000 2.686 58 R HA 0.741 5.081 4.340 -0.001 0.000 0.283 58 R C -1.088 175.154 176.300 -0.097 0.000 0.978 58 R CA -0.372 55.712 56.100 -0.027 0.000 0.897 58 R CB 1.827 32.111 30.300 -0.026 0.000 1.192 58 R HN 0.774 nan 8.270 nan 0.000 0.457 59 T N 0.173 114.678 114.554 -0.081 0.000 2.893 59 T HA 0.546 4.896 4.350 -0.001 0.000 0.291 59 T C -0.899 173.812 174.700 0.019 0.000 1.028 59 T CA -0.944 61.119 62.100 -0.062 0.000 0.995 59 T CB 2.099 70.857 68.868 -0.183 0.000 1.051 59 T HN 0.419 nan 8.240 nan 0.000 0.470 60 E N 1.353 121.580 120.200 0.045 0.000 2.274 60 E HA 0.208 4.557 4.350 -0.001 0.000 0.269 60 E C -1.217 175.349 176.600 -0.056 0.000 0.891 60 E CA -0.616 55.777 56.400 -0.011 0.000 0.784 60 E CB 1.845 31.397 29.700 -0.247 0.000 1.225 60 E HN 0.911 nan 8.360 nan 0.000 0.412 61 H N 1.203 120.062 119.070 -0.352 0.000 2.886 61 H HA 0.171 4.726 4.556 -0.001 0.000 0.329 61 H C 0.130 175.218 175.328 -0.400 0.000 1.044 61 H CA 0.006 55.550 56.048 -0.840 0.000 1.456 61 H CB 0.829 30.112 29.762 -0.798 0.000 1.464 61 H HN 0.185 nan 8.280 nan 0.000 0.573 62 V N 5.451 125.128 119.914 -0.395 0.000 2.924 62 V HA 0.102 4.221 4.120 -0.001 0.000 0.305 62 V C -0.527 175.425 176.094 -0.238 0.000 1.073 62 V CA -0.044 62.061 62.300 -0.324 0.000 1.098 62 V CB 1.153 32.534 31.823 -0.737 0.000 1.000 62 V HN 0.608 nan 8.190 nan 0.000 0.484 63 V N 6.571 126.348 119.914 -0.228 0.000 2.385 63 V HA 0.258 4.377 4.120 -0.001 0.000 0.277 63 V C -0.136 175.967 176.094 0.016 0.000 1.012 63 V CA -0.582 61.659 62.300 -0.097 0.000 0.832 63 V CB 1.167 32.981 31.823 -0.015 0.000 1.028 63 V HN 1.023 nan 8.190 nan 0.000 0.436 64 W N 1.212 122.555 121.300 0.071 0.000 2.630 64 W HA 0.284 4.944 4.660 -0.001 0.000 0.271 64 W C 0.856 177.382 176.519 0.012 0.000 1.244 64 W CA 0.165 57.529 57.345 0.031 0.000 1.353 64 W CB 0.340 29.812 29.460 0.020 0.000 1.080 64 W HN 0.406 nan 8.180 nan 0.000 0.594 65 Q N -0.118 119.812 119.800 0.217 0.000 2.399 65 Q HA 0.226 4.565 4.340 -0.001 0.000 0.276 65 Q C -1.308 174.736 176.000 0.075 0.000 1.098 65 Q CA -1.874 54.001 55.803 0.120 0.000 0.827 65 Q CB 1.389 30.185 28.738 0.096 0.000 1.386 65 Q HN -0.177 nan 8.270 nan 0.000 0.443 66 P HA -0.192 nan 4.420 nan 0.000 0.216 66 P C -0.306 177.008 177.300 0.023 0.000 1.150 66 P CA 1.298 64.418 63.100 0.032 0.000 0.843 66 P CB 0.462 32.178 31.700 0.026 0.000 0.787 70 G N 1.004 109.769 108.800 -0.058 0.000 2.422 70 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 70 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 70 G C 1.341 176.202 174.900 -0.066 0.000 1.146 70 G CA 0.988 46.075 45.100 -0.022 0.000 0.769 70 G HN 0.267 nan 8.290 nan 0.000 0.547 71 L N 0.342 121.463 121.223 -0.171 0.000 2.179 71 L HA 0.084 4.423 4.340 -0.001 0.000 0.208 71 L C 3.340 179.925 176.870 -0.475 0.000 1.096 71 L CA 0.729 55.388 54.840 -0.302 0.000 0.779 71 L CB -0.316 41.508 42.059 -0.390 0.000 0.922 71 L HN 0.306 nan 8.230 nan 0.000 0.443 72 A N 0.086 122.615 122.820 -0.485 0.000 1.933 72 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 72 A C 1.761 179.246 177.584 -0.165 0.000 1.175 72 A CA 0.695 52.552 52.037 -0.301 0.000 0.628 72 A CB -0.364 18.525 19.000 -0.184 0.000 0.814 72 A HN 0.294 nan 8.150 nan 0.000 0.444 76 A N 0.752 123.596 122.820 0.040 0.000 1.858 76 A HA 0.258 4.578 4.320 -0.001 0.000 0.216 76 A C 2.440 180.022 177.584 -0.002 0.000 1.190 76 A CA 2.684 54.717 52.037 -0.006 0.000 0.617 76 A CB -1.180 17.779 19.000 -0.069 0.000 0.827 76 A HN 1.697 nan 8.150 nan 0.000 0.443 77 A N -0.602 122.215 122.820 -0.004 0.000 1.892 77 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 77 A C 2.256 179.874 177.584 0.058 0.000 1.188 77 A CA 2.071 54.144 52.037 0.059 0.000 0.631 77 A CB -1.130 17.989 19.000 0.198 0.000 0.822 77 A HN 0.462 nan 8.150 nan 0.000 0.447 78 V N 0.751 120.699 119.914 0.056 0.000 2.407 78 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 78 V C 2.453 178.529 176.094 -0.031 0.000 1.055 78 V CA 2.384 64.685 62.300 0.002 0.000 1.049 78 V CB -1.077 30.760 31.823 0.022 0.000 0.662 78 V HN 0.790 nan 8.190 nan 0.000 0.455 79 N N 0.188 118.883 118.700 -0.009 0.000 2.142 79 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 79 N C 1.594 177.086 175.510 -0.032 0.000 1.023 79 N CA 1.671 54.700 53.050 -0.034 0.000 0.852 79 N CB -0.211 38.269 38.487 -0.013 0.000 0.998 79 N HN 0.452 nan 8.380 nan 0.000 0.424 80 L N -0.286 120.930 121.223 -0.012 0.000 2.270 80 L HA 0.079 4.419 4.340 -0.001 0.000 0.210 80 L C 2.008 178.879 176.870 0.000 0.000 1.104 80 L CA 0.801 55.637 54.840 -0.006 0.000 0.804 80 L CB -0.312 41.747 42.059 -0.001 0.000 0.937 80 L HN 0.256 nan 8.230 nan 0.000 0.450 81 S N -0.583 115.120 115.700 0.006 0.000 2.562 81 S HA 0.080 4.550 4.470 -0.001 0.000 0.221 81 S C 1.608 176.205 174.600 -0.005 0.000 0.975 81 S CA 0.445 58.653 58.200 0.013 0.000 0.918 81 S CB 0.119 63.339 63.200 0.033 0.000 0.772 81 S HN 0.504 nan 8.310 nan 0.000 0.531 82 G N 0.951 109.733 108.800 -0.029 0.000 2.143 82 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.248 82 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.248 82 G C 0.270 175.132 174.900 -0.062 0.000 0.991 82 G CA 0.433 45.509 45.100 -0.041 0.000 0.689 82 G HN 0.566 nan 8.290 nan 0.000 0.522 83 L N -0.073 121.096 121.223 -0.090 0.000 2.791 83 L HA 0.285 4.624 4.340 -0.001 0.000 0.239 83 L C 2.301 179.051 176.870 -0.201 0.000 1.203 83 L CA 0.255 55.018 54.840 -0.129 0.000 1.002 83 L CB 0.171 42.133 42.059 -0.162 0.000 1.295 83 L HN 0.274 nan 8.230 nan 0.000 0.504 84 K N 0.690 120.939 120.400 -0.253 0.000 2.015 84 K HA -0.239 4.080 4.320 -0.001 0.000 0.216 84 K C 1.569 177.987 176.600 -0.305 0.000 1.052 84 K CA 2.119 58.185 56.287 -0.368 0.000 0.937 84 K CB -0.114 31.990 32.500 -0.660 0.000 0.719 84 K HN 0.245 nan 8.250 nan 0.000 0.446 85 Y N 0.425 120.708 120.300 -0.028 0.000 2.544 85 Y HA -0.009 4.541 4.550 -0.001 0.000 0.286 85 Y C 2.171 178.060 175.900 -0.018 0.000 1.141 85 Y CA 0.420 58.509 58.100 -0.018 0.000 1.299 85 Y CB 0.032 38.470 38.460 -0.036 0.000 1.030 85 Y HN 0.221 nan 8.280 nan 0.000 0.543 86 Q N -0.565 119.263 119.800 0.047 0.000 2.297 86 Q HA 0.181 4.521 4.340 -0.001 0.000 0.203 86 Q C 2.208 178.121 176.000 -0.145 0.000 0.931 86 Q CA 1.230 57.041 55.803 0.013 0.000 0.885 86 Q CB -0.003 28.751 28.738 0.027 0.000 0.991 86 Q HN 0.379 nan 8.270 nan 0.000 0.498 87 A N -0.321 122.271 122.820 -0.380 0.000 2.055 87 A HA 0.070 4.390 4.320 -0.001 0.000 0.205 87 A C 1.606 179.079 177.584 -0.185 0.000 1.235 87 A CA 0.250 51.853 52.037 -0.724 0.000 0.822 87 A CB -0.054 18.266 19.000 -1.133 0.000 0.903 87 A HN 0.158 nan 8.150 nan 0.000 0.473 88 N N 0.885 119.562 118.700 -0.039 0.000 2.061 88 N HA -0.119 4.621 4.740 -0.001 0.000 0.193 88 N C -0.985 174.723 175.510 0.329 0.000 1.030 88 N CA 1.922 55.058 53.050 0.143 0.000 0.856 88 N CB -1.320 37.326 38.487 0.266 0.000 1.023 88 N HN 0.278 nan 8.380 nan 0.000 0.424 89 P HA -0.060 nan 4.420 nan 0.000 0.218 89 P C 0.874 178.306 177.300 0.220 0.000 1.148 89 P CA 1.497 64.825 63.100 0.381 0.000 0.822 89 P CB -0.061 31.814 31.700 0.292 0.000 0.784 90 A N -0.919 122.031 122.820 0.216 0.000 1.968 90 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 90 A C 2.246 180.018 177.584 0.313 0.000 1.169 90 A CA 1.271 53.490 52.037 0.304 0.000 0.638 90 A CB -1.485 17.816 19.000 0.502 0.000 0.812 90 A HN 0.019 nan 8.150 nan 0.000 0.446 91 V N -1.094 118.873 119.914 0.087 0.000 2.307 91 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 91 V C 2.259 178.084 176.094 -0.449 0.000 1.045 91 V CA 1.908 63.970 62.300 -0.397 0.000 1.024 91 V CB -1.068 30.251 31.823 -0.840 0.000 0.651 91 V HN 0.526 nan 8.190 nan 0.000 0.449 92 F N 0.816 120.638 119.950 -0.212 0.000 2.091 92 F HA -0.230 4.297 4.527 -0.001 0.000 0.299 92 F C 2.484 177.873 175.800 -0.684 0.000 1.103 92 F CA 2.280 60.056 58.000 -0.374 0.000 1.228 92 F CB -0.610 38.285 39.000 -0.175 0.000 0.984 92 F HN 0.048 nan 8.300 nan 0.000 0.477 93 K N 0.319 120.613 120.400 -0.177 0.000 2.009 93 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 93 K C 2.266 178.861 176.600 -0.009 0.000 1.049 93 K CA 1.465 57.679 56.287 -0.123 0.000 0.929 93 K CB -0.419 31.967 32.500 -0.191 0.000 0.714 93 K HN 0.215 nan 8.250 nan 0.000 0.440 94 A N 0.579 123.370 122.820 -0.048 0.000 1.933 94 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 94 A C 2.222 179.757 177.584 -0.083 0.000 1.175 94 A CA 1.703 53.682 52.037 -0.097 0.000 0.628 94 A CB -0.547 18.208 19.000 -0.409 0.000 0.814 94 A HN 0.206 nan 8.150 nan 0.000 0.444 95 V N -1.121 118.733 119.914 -0.099 0.000 2.427 95 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 95 V C 2.409 178.672 176.094 0.281 0.000 1.051 95 V CA 1.588 63.925 62.300 0.062 0.000 1.048 95 V CB -1.055 30.825 31.823 0.095 0.000 0.666 95 V HN 0.619 nan 8.190 nan 0.000 0.456 96 Y N 1.153 121.563 120.300 0.183 0.000 2.181 96 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 96 Y C 2.589 178.565 175.900 0.126 0.000 1.146 96 Y CA 0.954 59.161 58.100 0.178 0.000 1.164 96 Y CB -0.964 37.634 38.460 0.229 0.000 0.982 96 Y HN 0.416 nan 8.280 nan 0.000 0.515 97 E N -0.313 120.055 120.200 0.281 0.000 2.204 97 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 97 E C 0.695 177.368 176.600 0.121 0.000 0.989 97 E CA 0.804 57.308 56.400 0.174 0.000 0.824 97 E CB -0.180 29.606 29.700 0.143 0.000 0.756 97 E HN 0.437 nan 8.360 nan 0.000 0.477 98 Q N -1.170 118.698 119.800 0.113 0.000 2.439 98 Q HA -0.311 4.028 4.340 -0.001 0.000 0.247 98 Q C 0.953 176.984 176.000 0.051 0.000 0.899 98 Q CA 0.947 56.797 55.803 0.079 0.000 1.201 98 Q CB -0.903 27.885 28.738 0.083 0.000 1.608 98 Q HN 0.218 nan 8.270 nan 0.000 0.563 99 K N 0.286 120.716 120.400 0.050 0.000 2.155 99 K HA 0.040 4.360 4.320 -0.001 0.000 0.203 99 K C 1.236 177.851 176.600 0.025 0.000 1.052 99 K CA 1.317 57.628 56.287 0.041 0.000 0.948 99 K CB 0.140 32.671 32.500 0.053 0.000 0.728 99 K HN 0.479 nan 8.250 nan 0.000 0.448 100 I N -2.592 117.981 120.570 0.005 0.000 2.785 100 I HA 0.440 4.609 4.170 -0.001 0.000 0.302 100 I C -0.763 175.331 176.117 -0.038 0.000 1.069 100 I CA -1.274 60.017 61.300 -0.014 0.000 1.045 100 I CB 2.129 40.118 38.000 -0.018 0.000 1.236 100 I HN -0.354 nan 8.210 nan 0.000 0.429 101 R N 2.917 123.398 120.500 -0.031 0.000 3.235 101 R HA 0.322 4.661 4.340 -0.001 0.000 0.232 101 R C 0.481 176.745 176.300 -0.060 0.000 1.475 101 R CA -0.431 55.650 56.100 -0.032 0.000 1.405 101 R CB -0.076 30.217 30.300 -0.011 0.000 1.266 101 R HN 0.764 nan 8.270 nan 0.000 0.650 102 L N 1.718 122.873 121.223 -0.113 0.000 2.549 102 L HA -0.039 4.301 4.340 -0.001 0.000 0.229 102 L C 0.648 177.456 176.870 -0.102 0.000 1.158 102 L CA 1.526 56.258 54.840 -0.180 0.000 0.842 102 L CB 0.092 41.946 42.059 -0.342 0.000 0.952 102 L HN 0.490 nan 8.230 nan 0.000 0.452 103 E N -0.978 119.192 120.200 -0.050 0.000 2.511 103 E HA 0.046 4.396 4.350 -0.001 0.000 0.196 103 E C 0.092 176.706 176.600 0.023 0.000 1.066 103 E CA 0.088 56.485 56.400 -0.005 0.000 0.871 103 E CB -0.273 29.424 29.700 -0.006 0.000 0.863 103 E HN 0.465 nan 8.360 nan 0.000 0.520 104 N N 1.111 119.812 118.700 0.002 0.000 2.426 104 N HA 0.100 4.840 4.740 -0.001 0.000 0.275 104 N C 0.762 176.268 175.510 -0.007 0.000 1.019 104 N CA -0.327 52.728 53.050 0.010 0.000 0.941 104 N CB 1.408 39.894 38.487 -0.000 0.000 1.123 104 N HN -0.061 nan 8.380 nan 0.000 0.486 105 R N 2.226 122.734 120.500 0.014 0.000 2.083 105 R HA -0.146 4.194 4.340 -0.001 0.000 0.237 105 R C 1.934 178.176 176.300 -0.096 0.000 1.137 105 R CA 2.351 58.419 56.100 -0.053 0.000 0.951 105 R CB -0.693 29.633 30.300 0.044 0.000 0.851 105 R HN 0.641 nan 8.270 nan 0.000 0.434 106 S N -0.880 114.797 115.700 -0.038 0.000 2.402 106 S HA -0.051 4.418 4.470 -0.001 0.000 0.229 106 S C 2.070 176.659 174.600 -0.018 0.000 1.021 106 S CA 1.034 59.217 58.200 -0.029 0.000 0.974 106 S CB -0.518 62.676 63.200 -0.010 0.000 0.800 106 S HN 0.114 nan 8.310 nan 0.000 0.484 107 V N 2.409 122.314 119.914 -0.015 0.000 2.307 107 V HA -0.061 4.059 4.120 -0.001 0.000 0.245 107 V C 3.117 179.228 176.094 0.028 0.000 1.045 107 V CA 1.592 63.895 62.300 0.005 0.000 1.024 107 V CB -1.395 30.421 31.823 -0.011 0.000 0.651 107 V HN 0.643 nan 8.190 nan 0.000 0.449 108 A N 0.496 123.297 122.820 -0.032 0.000 1.902 108 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 108 A C 2.405 180.038 177.584 0.082 0.000 1.181 108 A CA 2.010 54.038 52.037 -0.015 0.000 0.623 108 A CB -1.228 17.651 19.000 -0.202 0.000 0.818 108 A HN 0.525 nan 8.150 nan 0.000 0.443 109 G N -0.639 108.130 108.800 -0.052 0.000 2.402 109 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 109 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 109 G C 1.670 176.572 174.900 0.003 0.000 1.162 109 G CA 1.112 46.184 45.100 -0.046 0.000 0.777 109 G HN 0.521 nan 8.290 nan 0.000 0.539 110 K N -0.542 119.873 120.400 0.025 0.000 2.057 110 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 110 K C 2.145 178.774 176.600 0.049 0.000 1.049 110 K CA 1.372 57.674 56.287 0.024 0.000 0.931 110 K CB -0.318 32.202 32.500 0.033 0.000 0.714 110 K HN 0.466 nan 8.250 nan 0.000 0.440 111 W N 1.185 122.443 121.300 -0.070 0.000 2.353 111 W HA -0.232 4.428 4.660 -0.000 0.000 0.319 111 W C 1.965 178.438 176.519 -0.077 0.000 1.207 111 W CA 2.561 59.869 57.345 -0.062 0.000 1.291 111 W CB -0.611 28.820 29.460 -0.049 0.000 1.159 111 W HN 0.120 nan 8.180 nan 0.000 0.478 112 A N 0.339 123.050 122.820 -0.181 0.000 1.940 112 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 112 A C 2.016 179.307 177.584 -0.489 0.000 1.176 112 A CA 1.689 53.419 52.037 -0.511 0.000 0.631 112 A CB -1.034 17.956 19.000 -0.016 0.000 0.814 112 A HN 0.393 nan 8.150 nan 0.000 0.446 113 L N 0.646 121.705 121.223 -0.274 0.000 2.201 113 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 113 L C 2.616 179.323 176.870 -0.271 0.000 1.105 113 L CA 2.284 56.986 54.840 -0.230 0.000 0.775 113 L CB -1.058 40.923 42.059 -0.129 0.000 0.913 113 L HN 0.648 nan 8.230 nan 0.000 0.440 114 S N -2.016 113.500 115.700 -0.306 0.000 2.558 114 S HA -0.007 4.462 4.470 -0.001 0.000 0.217 114 S C 0.971 175.338 174.600 -0.388 0.000 0.975 114 S CA -0.261 57.772 58.200 -0.278 0.000 0.912 114 S CB -0.006 63.078 63.200 -0.194 0.000 0.776 114 S HN 0.222 nan 8.310 nan 0.000 0.526 115 Q N 1.703 121.135 119.800 -0.612 0.000 2.297 115 Q HA 0.402 4.742 4.340 -0.001 0.000 0.267 115 Q C 0.347 175.986 176.000 -0.602 0.000 1.006 115 Q CA 0.459 55.803 55.803 -0.765 0.000 0.896 115 Q CB 1.177 29.090 28.738 -1.375 0.000 1.186 115 Q HN 0.347 nan 8.270 nan 0.000 0.392 116 K N 1.012 121.173 120.400 -0.399 0.000 2.353 116 K HA 0.213 4.532 4.320 -0.001 0.000 0.195 116 K C 1.131 177.619 176.600 -0.187 0.000 1.031 116 K CA 0.512 56.646 56.287 -0.254 0.000 1.079 116 K CB 0.763 33.168 32.500 -0.159 0.000 0.857 116 K HN 0.705 nan 8.250 nan 0.000 0.535 117 G N 0.724 109.415 108.800 -0.181 0.000 3.042 117 G HA2 0.168 4.128 3.960 -0.001 0.000 0.212 117 G HA3 0.168 4.128 3.960 -0.001 0.000 0.212 117 G C 0.048 175.035 174.900 0.145 0.000 1.166 117 G CA -0.009 45.094 45.100 0.006 0.000 0.767 117 G HN 0.242 nan 8.290 nan 0.000 0.546 118 F N -2.504 117.398 119.950 -0.081 0.000 2.877 118 F HA 0.528 5.054 4.527 -0.001 0.000 0.319 118 F C -1.849 173.901 175.800 -0.083 0.000 1.174 118 F CA -1.873 56.089 58.000 -0.065 0.000 0.903 118 F CB 0.897 39.868 39.000 -0.048 0.000 1.357 118 F HN -0.195 nan 8.300 nan 0.000 0.472 119 D N 1.004 121.524 120.400 0.200 0.000 2.422 119 D HA 0.291 4.931 4.640 -0.001 0.000 0.227 119 D C 1.142 177.510 176.300 0.113 0.000 1.190 119 D CA 0.488 54.527 54.000 0.066 0.000 0.905 119 D CB 1.164 42.015 40.800 0.086 0.000 1.034 119 D HN 0.858 nan 8.370 nan 0.000 0.507 120 G N 3.520 112.241 108.800 -0.131 0.000 2.422 120 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 120 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 120 G C 1.609 176.514 174.900 0.009 0.000 1.140 120 G CA 0.452 45.496 45.100 -0.093 0.000 0.775 120 G HN 0.373 nan 8.290 nan 0.000 0.545 121 K N 0.385 120.775 120.400 -0.017 0.000 2.026 121 K HA -0.006 4.314 4.320 -0.001 0.000 0.208 121 K C 2.387 179.012 176.600 0.042 0.000 1.048 121 K CA 1.346 57.635 56.287 0.004 0.000 0.929 121 K CB -0.160 32.334 32.500 -0.010 0.000 0.713 121 K HN 0.266 nan 8.250 nan 0.000 0.439 122 K N 0.207 120.642 120.400 0.058 0.000 2.057 122 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 122 K C 0.834 177.492 176.600 0.097 0.000 1.049 122 K CA 0.602 56.931 56.287 0.070 0.000 0.931 122 K CB -0.234 32.308 32.500 0.070 0.000 0.714 122 K HN -0.009 nan 8.250 nan 0.000 0.440 126 A N 0.114 122.997 122.820 0.105 0.000 1.929 126 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 126 A C 1.627 179.282 177.584 0.118 0.000 1.176 126 A CA 1.331 53.423 52.037 0.092 0.000 0.628 126 A CB -0.660 18.386 19.000 0.077 0.000 0.816 126 A HN 0.460 nan 8.150 nan 0.000 0.444 127 Y N 1.022 121.343 120.300 0.035 0.000 2.165 127 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 127 Y C 1.347 177.262 175.900 0.024 0.000 1.155 127 Y CA 2.022 60.141 58.100 0.033 0.000 1.164 127 Y CB 0.081 38.569 38.460 0.048 0.000 0.978 127 Y HN 0.327 nan 8.280 nan 0.000 0.513 128 D N -0.041 120.525 120.400 0.277 0.000 2.355 128 D HA -0.019 4.620 4.640 -0.001 0.000 0.218 128 D C 0.782 177.130 176.300 0.081 0.000 1.004 128 D CA 0.792 54.900 54.000 0.181 0.000 0.880 128 D CB -0.326 40.562 40.800 0.148 0.000 0.911 128 D HN 0.274 nan 8.370 nan 0.000 0.528 129 S N 1.231 116.965 115.700 0.056 0.000 2.562 129 S HA 0.096 4.565 4.470 -0.001 0.000 0.281 129 S C -1.405 173.197 174.600 0.004 0.000 1.333 129 S CA -0.989 57.226 58.200 0.026 0.000 1.052 129 S CB 1.818 65.030 63.200 0.021 0.000 0.884 129 S HN -0.112 nan 8.310 nan 0.000 0.506 130 P HA -0.098 nan 4.420 nan 0.000 0.219 130 P C 0.850 178.142 177.300 -0.013 0.000 1.146 130 P CA 1.186 64.284 63.100 -0.004 0.000 0.808 130 P CB 0.011 31.712 31.700 0.002 0.000 0.779 131 E N 0.379 120.572 120.200 -0.010 0.000 2.110 131 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 131 E C 2.263 178.847 176.600 -0.028 0.000 0.988 131 E CA 1.601 57.993 56.400 -0.014 0.000 0.804 131 E CB -1.049 28.646 29.700 -0.008 0.000 0.745 131 E HN 0.229 nan 8.360 nan 0.000 0.458 132 A N 0.909 123.703 122.820 -0.043 0.000 1.929 132 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 132 A C 2.347 179.865 177.584 -0.110 0.000 1.176 132 A CA 1.454 53.441 52.037 -0.083 0.000 0.628 132 A CB -0.747 18.182 19.000 -0.118 0.000 0.816 132 A HN 0.277 nan 8.150 nan 0.000 0.444 133 A N 0.200 122.963 122.820 -0.094 0.000 1.865 133 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 133 A C 2.519 180.072 177.584 -0.052 0.000 1.191 133 A CA 2.369 54.358 52.037 -0.080 0.000 0.623 133 A CB -1.126 17.846 19.000 -0.048 0.000 0.826 133 A HN 1.091 nan 8.150 nan 0.000 0.444 134 A N -0.493 122.308 122.820 -0.033 0.000 1.933 134 A HA 0.197 4.516 4.320 -0.001 0.000 0.218 134 A C 2.473 180.048 177.584 -0.014 0.000 1.175 134 A CA 2.048 54.075 52.037 -0.017 0.000 0.628 134 A CB -0.901 18.094 19.000 -0.008 0.000 0.814 134 A HN 1.052 nan 8.150 nan 0.000 0.444 135 A N -0.119 122.687 122.820 -0.024 0.000 1.898 135 A HA 0.227 4.547 4.320 -0.001 0.000 0.216 135 A C 2.511 180.083 177.584 -0.020 0.000 1.181 135 A CA 1.871 53.899 52.037 -0.016 0.000 0.620 135 A CB -1.031 17.957 19.000 -0.020 0.000 0.819 135 A HN 1.011 nan 8.150 nan 0.000 0.442 136 A N -0.062 122.728 122.820 -0.051 0.000 1.883 136 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 136 A C 2.182 179.748 177.584 -0.031 0.000 1.186 136 A CA 1.605 53.605 52.037 -0.063 0.000 0.624 136 A CB -0.700 18.230 19.000 -0.116 0.000 0.822 136 A HN 0.475 nan 8.150 nan 0.000 0.444 137 L N -0.488 120.722 121.223 -0.023 0.000 2.042 137 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 137 L C 1.791 178.674 176.870 0.022 0.000 1.076 137 L CA 1.253 56.092 54.840 -0.002 0.000 0.749 137 L CB -0.491 41.566 42.059 -0.003 0.000 0.893 137 L HN 0.418 nan 8.230 nan 0.000 0.432 141 K N 1.403 121.847 120.400 0.074 0.000 2.074 141 K HA -0.043 4.277 4.320 -0.001 0.000 0.209 141 K C 1.755 178.424 176.600 0.114 0.000 1.048 141 K CA 2.116 58.446 56.287 0.071 0.000 0.926 141 K CB -0.465 32.074 32.500 0.066 0.000 0.713 141 K HN 0.405 nan 8.250 nan 0.000 0.444 142 L N 0.120 121.471 121.223 0.212 0.000 2.056 142 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 142 L C 2.269 179.314 176.870 0.292 0.000 1.078 142 L CA 1.767 56.840 54.840 0.389 0.000 0.749 142 L CB -0.759 41.600 42.059 0.501 0.000 0.901 142 L HN 0.291 nan 8.230 nan 0.000 0.433 143 T N -0.597 114.060 114.554 0.172 0.000 2.684 143 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 143 T C 1.702 176.442 174.700 0.067 0.000 1.036 143 T CA 1.604 63.740 62.100 0.060 0.000 1.148 143 T CB -0.173 68.747 68.868 0.086 0.000 0.863 143 T HN 0.433 nan 8.240 nan 0.000 0.436 144 E N 0.757 120.993 120.200 0.059 0.000 2.051 144 E HA -0.088 4.261 4.350 -0.001 0.000 0.189 144 E C 2.450 179.018 176.600 -0.054 0.000 0.979 144 E CA 0.634 57.045 56.400 0.020 0.000 0.803 144 E CB -0.152 29.558 29.700 0.017 0.000 0.761 144 E HN 0.456 nan 8.360 nan 0.000 0.451 145 Q N -0.111 119.611 119.800 -0.130 0.000 2.124 145 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 145 Q C 0.801 176.497 176.000 -0.507 0.000 0.977 145 Q CA 1.295 56.876 55.803 -0.371 0.000 0.850 145 Q CB 0.164 28.563 28.738 -0.565 0.000 0.901 145 Q HN 0.350 nan 8.270 nan 0.000 0.429 146 Y N -0.396 119.902 120.300 -0.004 0.000 2.555 146 Y HA 0.315 4.865 4.550 -0.000 0.000 0.259 146 Y C -0.187 175.678 175.900 -0.058 0.000 1.179 146 Y CA -0.234 57.852 58.100 -0.024 0.000 1.230 146 Y CB 0.487 38.939 38.460 -0.013 0.000 1.146 146 Y HN -0.019 nan 8.280 nan 0.000 0.526 147 R N 0.278 120.796 120.500 0.030 0.000 3.251 147 R HA -0.211 4.128 4.340 -0.001 0.000 0.249 147 R C -1.020 175.286 176.300 0.009 0.000 0.949 147 R CA 0.301 56.410 56.100 0.016 0.000 0.645 147 R CB -2.278 28.027 30.300 0.007 0.000 1.065 147 R HN 0.223 nan 8.270 nan 0.000 0.452 148 I N 2.051 122.606 120.570 -0.026 0.000 2.363 148 I HA -0.012 4.157 4.170 -0.001 0.000 0.292 148 I C 1.308 177.560 176.117 0.224 0.000 1.075 148 I CA 0.371 61.640 61.300 -0.052 0.000 1.333 148 I CB 0.824 38.531 38.000 -0.488 0.000 1.415 148 I HN 0.197 nan 8.210 nan 0.000 0.502 149 D N 2.474 122.958 120.400 0.140 0.000 2.441 149 D HA 0.090 4.729 4.640 -0.001 0.000 0.210 149 D C 0.356 176.632 176.300 -0.039 0.000 1.102 149 D CA 0.026 54.004 54.000 -0.037 0.000 0.840 149 D CB 0.273 40.989 40.800 -0.141 0.000 0.990 149 D HN 0.385 nan 8.370 nan 0.000 0.505 150 S N -0.501 115.364 115.700 0.275 0.000 2.618 150 S HA 0.713 5.183 4.470 -0.001 0.000 0.277 150 S C -0.549 174.328 174.600 0.462 0.000 1.138 150 S CA -0.539 57.867 58.200 0.343 0.000 0.844 150 S CB 1.925 65.223 63.200 0.164 0.000 1.127 150 S HN 0.207 nan 8.310 nan 0.000 0.474 151 T N -0.316 114.503 114.554 0.443 0.000 2.900 151 T HA 0.793 5.143 4.350 -0.001 0.000 0.295 151 T C -3.040 171.781 174.700 0.202 0.000 1.044 151 T CA -1.483 60.799 62.100 0.304 0.000 0.995 151 T CB 1.008 70.004 68.868 0.212 0.000 1.072 151 T HN 0.667 nan 8.240 nan 0.000 0.473 152 P HA 0.374 nan 4.420 nan 0.000 0.274 152 P C -0.494 176.975 177.300 0.282 0.000 1.231 152 P CA -0.206 63.010 63.100 0.194 0.000 0.790 152 P CB 0.865 32.645 31.700 0.133 0.000 0.951 153 T N -1.025 113.746 114.554 0.362 0.000 2.841 153 T HA 0.505 4.854 4.350 -0.001 0.000 0.283 153 T C -0.666 174.282 174.700 0.413 0.000 1.000 153 T CA -0.639 61.705 62.100 0.405 0.000 0.977 153 T CB 0.915 69.966 68.868 0.305 0.000 0.979 153 T HN 0.119 nan 8.240 nan 0.000 0.446 154 V N 4.918 125.046 119.914 0.356 0.000 2.417 154 V HA 0.573 4.693 4.120 -0.001 0.000 0.291 154 V C -0.312 175.869 176.094 0.144 0.000 1.024 154 V CA -0.809 61.627 62.300 0.227 0.000 0.861 154 V CB 1.233 33.170 31.823 0.191 0.000 0.985 154 V HN 0.900 nan 8.190 nan 0.000 0.436 155 I N 4.762 125.403 120.570 0.119 0.000 2.436 155 I HA 0.511 4.680 4.170 -0.001 0.000 0.289 155 I C -0.513 175.606 176.117 0.004 0.000 1.010 155 I CA -0.726 60.619 61.300 0.076 0.000 1.098 155 I CB 2.172 40.230 38.000 0.096 0.000 1.266 155 I HN 0.283 nan 8.210 nan 0.000 0.434 156 V N 4.909 124.832 119.914 0.015 0.000 2.435 156 V HA 0.520 4.640 4.120 -0.001 0.000 0.290 156 V C 1.025 177.108 176.094 -0.018 0.000 1.030 156 V CA -0.263 62.027 62.300 -0.017 0.000 0.881 156 V CB 1.041 32.862 31.823 -0.002 0.000 0.983 156 V HN 1.065 nan 8.190 nan 0.000 0.445 157 G N 3.474 112.229 108.800 -0.075 0.000 2.233 157 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.270 157 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.270 157 G C 1.231 176.062 174.900 -0.115 0.000 1.011 157 G CA 0.863 45.916 45.100 -0.079 0.000 0.762 157 G HN 2.277 nan 8.290 nan 0.000 0.511 158 G N -1.132 107.595 108.800 -0.122 0.000 2.245 158 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.264 158 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.264 158 G C 1.095 175.887 174.900 -0.179 0.000 0.985 158 G CA 1.584 46.599 45.100 -0.142 0.000 0.625 158 G HN 0.926 nan 8.290 nan 0.000 0.536 159 K N -1.375 118.867 120.400 -0.263 0.000 2.424 159 K HA 0.250 4.569 4.320 -0.001 0.000 0.198 159 K C -0.280 176.080 176.600 -0.400 0.000 1.190 159 K CA 0.212 56.242 56.287 -0.428 0.000 0.935 159 K CB 0.844 32.881 32.500 -0.771 0.000 1.087 159 K HN 0.326 nan 8.250 nan 0.000 0.524 160 Y N 1.695 122.009 120.300 0.023 0.000 2.334 160 Y HA 0.335 4.885 4.550 -0.001 0.000 0.336 160 Y C -0.104 175.831 175.900 0.058 0.000 0.960 160 Y CA -1.119 57.024 58.100 0.072 0.000 1.164 160 Y CB 1.069 39.519 38.460 -0.017 0.000 1.155 160 Y HN -0.152 nan 8.280 nan 0.000 0.478 161 R N 2.936 123.580 120.500 0.240 0.000 2.221 161 R HA 0.567 4.906 4.340 -0.001 0.000 0.327 161 R C -1.181 175.193 176.300 0.123 0.000 1.033 161 R CA -0.539 55.651 56.100 0.150 0.000 0.887 161 R CB 0.681 31.054 30.300 0.123 0.000 1.057 161 R HN 0.555 nan 8.270 nan 0.000 0.455 162 V N 6.867 126.788 119.914 0.012 0.000 2.585 162 V HA 0.091 4.210 4.120 -0.001 0.000 0.296 162 V C 0.648 176.618 176.094 -0.207 0.000 1.035 162 V CA 0.177 62.378 62.300 -0.165 0.000 1.084 162 V CB 0.837 32.400 31.823 -0.434 0.000 0.953 162 V HN 0.670 nan 8.190 nan 0.000 0.483 163 I N 5.043 125.515 120.570 -0.163 0.000 2.336 163 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 163 I C -0.410 175.607 176.117 -0.166 0.000 0.991 163 I CA -0.210 61.037 61.300 -0.088 0.000 1.227 163 I CB 1.065 39.063 38.000 -0.005 0.000 1.366 163 I HN 0.438 nan 8.210 nan 0.000 0.466 164 F N 5.883 125.875 119.950 0.069 0.000 2.626 164 F HA 0.111 4.638 4.527 -0.001 0.000 0.353 164 F C 1.439 177.272 175.800 0.056 0.000 1.230 164 F CA -0.470 57.568 58.000 0.064 0.000 1.298 164 F CB -0.413 38.632 39.000 0.075 0.000 1.670 164 F HN 0.542 nan 8.300 nan 0.000 0.633 165 N N -0.375 118.410 118.700 0.141 0.000 2.422 165 N HA -0.070 4.670 4.740 -0.001 0.000 0.181 165 N C 0.387 175.955 175.510 0.097 0.000 1.080 165 N CA 0.530 53.640 53.050 0.101 0.000 0.893 165 N CB -0.012 38.509 38.487 0.056 0.000 0.973 165 N HN 0.233 nan 8.380 nan 0.000 0.456 166 N N 0.010 118.780 118.700 0.118 0.000 2.588 166 N HA 0.251 4.991 4.740 -0.001 0.000 0.298 166 N C 0.122 175.713 175.510 0.134 0.000 1.718 166 N CA 0.640 53.747 53.050 0.096 0.000 0.888 166 N CB 0.611 39.130 38.487 0.053 0.000 1.389 166 N HN 0.409 nan 8.380 nan 0.000 0.491 167 G N 1.007 109.916 108.800 0.182 0.000 2.598 167 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.244 167 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.244 167 G C 0.657 175.731 174.900 0.291 0.000 1.302 167 G CA 0.088 45.311 45.100 0.204 0.000 0.903 167 G HN 0.241 nan 8.290 nan 0.000 0.575 168 F N 1.152 121.168 119.950 0.109 0.000 2.075 168 F HA -0.008 4.518 4.527 -0.001 0.000 0.297 168 F C 2.501 178.391 175.800 0.149 0.000 1.113 168 F CA 2.737 60.807 58.000 0.117 0.000 1.218 168 F CB -0.193 38.836 39.000 0.048 0.000 0.984 168 F HN 0.406 nan 8.300 nan 0.000 0.472 169 D N 0.077 120.593 120.400 0.194 0.000 2.117 169 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 169 D C 2.453 178.768 176.300 0.024 0.000 0.987 169 D CA 1.466 55.509 54.000 0.071 0.000 0.829 169 D CB -1.011 39.875 40.800 0.142 0.000 0.961 169 D HN 0.468 nan 8.370 nan 0.000 0.460 170 G N 0.531 109.371 108.800 0.067 0.000 2.432 170 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.219 170 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.219 170 G C 1.654 176.595 174.900 0.068 0.000 1.135 170 G CA 1.092 46.231 45.100 0.065 0.000 0.767 170 G HN 0.381 nan 8.290 nan 0.000 0.550 171 G N 0.473 109.326 108.800 0.088 0.000 2.453 171 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.215 171 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.215 171 G C 1.871 176.730 174.900 -0.068 0.000 1.201 171 G CA 1.549 46.669 45.100 0.033 0.000 0.784 171 G HN 0.569 nan 8.290 nan 0.000 0.545 172 V N 0.529 120.352 119.914 -0.151 0.000 2.392 172 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 172 V C 2.451 178.501 176.094 -0.072 0.000 1.059 172 V CA 2.969 65.174 62.300 -0.159 0.000 1.051 172 V CB -0.736 30.931 31.823 -0.260 0.000 0.658 172 V HN 0.649 nan 8.190 nan 0.000 0.455 173 H N 0.150 119.153 119.070 -0.112 0.000 2.353 173 H HA -0.113 4.443 4.556 -0.001 0.000 0.300 173 H C 2.255 177.525 175.328 -0.097 0.000 1.090 173 H CA 2.539 58.537 56.048 -0.083 0.000 1.327 173 H CB -0.411 29.317 29.762 -0.057 0.000 1.383 173 H HN 0.478 nan 8.280 nan 0.000 0.508 174 T N 0.503 115.005 114.554 -0.086 0.000 2.777 174 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 174 T C 2.154 176.721 174.700 -0.222 0.000 1.040 174 T CA 1.390 63.393 62.100 -0.161 0.000 1.141 174 T CB -0.208 68.597 68.868 -0.105 0.000 0.868 174 T HN 0.271 nan 8.240 nan 0.000 0.444 175 I N 0.866 121.328 120.570 -0.181 0.000 2.127 175 I HA -0.215 3.954 4.170 -0.001 0.000 0.241 175 I C 2.605 178.620 176.117 -0.170 0.000 1.075 175 I CA 1.431 62.635 61.300 -0.158 0.000 1.334 175 I CB -0.285 37.648 38.000 -0.113 0.000 1.040 175 I HN 0.159 nan 8.210 nan 0.000 0.405 176 K N 0.350 120.644 120.400 -0.177 0.000 2.103 176 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 176 K C 2.020 178.495 176.600 -0.208 0.000 1.048 176 K CA 1.596 57.780 56.287 -0.172 0.000 0.930 176 K CB -0.151 32.253 32.500 -0.160 0.000 0.716 176 K HN 0.428 nan 8.250 nan 0.000 0.444 177 E N 0.210 120.236 120.200 -0.289 0.000 2.112 177 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 177 E C 1.870 178.302 176.600 -0.281 0.000 0.979 177 E CA 0.385 56.609 56.400 -0.294 0.000 0.814 177 E CB 0.123 29.603 29.700 -0.367 0.000 0.762 177 E HN 0.048 nan 8.360 nan 0.000 0.460 178 L N 0.720 121.763 121.223 -0.300 0.000 2.046 178 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 178 L C 2.606 179.365 176.870 -0.186 0.000 1.077 178 L CA 1.432 56.084 54.840 -0.313 0.000 0.747 178 L CB -1.113 40.783 42.059 -0.271 0.000 0.896 178 L HN 0.145 nan 8.230 nan 0.000 0.432 179 V N -2.083 117.745 119.914 -0.143 0.000 2.358 179 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 179 V C 2.504 178.545 176.094 -0.088 0.000 1.047 179 V CA 1.520 63.763 62.300 -0.095 0.000 1.035 179 V CB -1.187 30.585 31.823 -0.085 0.000 0.658 179 V HN 0.289 nan 8.190 nan 0.000 0.452 180 A N 0.631 123.384 122.820 -0.111 0.000 1.883 180 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 180 A C 2.410 179.934 177.584 -0.100 0.000 1.186 180 A CA 2.498 54.476 52.037 -0.098 0.000 0.624 180 A CB -0.830 18.104 19.000 -0.111 0.000 0.822 180 A HN 0.693 nan 8.150 nan 0.000 0.444 181 K N -0.435 119.874 120.400 -0.152 0.000 2.044 181 K HA -0.149 4.171 4.320 -0.001 0.000 0.210 181 K C 1.799 178.356 176.600 -0.071 0.000 1.049 181 K CA 1.932 58.120 56.287 -0.166 0.000 0.927 181 K CB -0.308 31.985 32.500 -0.345 0.000 0.713 181 K HN 0.240 nan 8.250 nan 0.000 0.443 182 V N 1.006 120.902 119.914 -0.030 0.000 2.358 182 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 182 V C 2.518 178.621 176.094 0.015 0.000 1.047 182 V CA 1.963 64.292 62.300 0.049 0.000 1.035 182 V CB -0.565 31.297 31.823 0.064 0.000 0.658 182 V HN 0.408 nan 8.190 nan 0.000 0.452 183 R N 0.439 120.932 120.500 -0.011 0.000 2.083 183 R HA -0.269 4.070 4.340 -0.001 0.000 0.237 183 R C 2.309 178.605 176.300 -0.007 0.000 1.137 183 R CA 2.318 58.412 56.100 -0.010 0.000 0.951 183 R CB -0.236 30.052 30.300 -0.020 0.000 0.851 183 R HN 0.580 nan 8.270 nan 0.000 0.434 184 E N 0.741 120.931 120.200 -0.016 0.000 2.107 184 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 184 E C 1.685 178.285 176.600 0.001 0.000 0.982 184 E CA 1.868 58.260 56.400 -0.013 0.000 0.809 184 E CB -0.050 29.634 29.700 -0.026 0.000 0.756 184 E HN 0.661 nan 8.360 nan 0.000 0.459 185 E N -0.188 120.020 120.200 0.012 0.000 2.152 185 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 185 E C 1.297 177.912 176.600 0.025 0.000 0.983 185 E CA 0.519 56.937 56.400 0.029 0.000 0.818 185 E CB -0.218 29.520 29.700 0.064 0.000 0.758 185 E HN -0.016 nan 8.360 nan 0.000 0.467 186 R N 1.205 121.717 120.500 0.020 0.000 4.054 186 R HA 0.187 4.526 4.340 -0.001 0.000 0.227 186 R C -0.480 175.827 176.300 0.011 0.000 1.902 186 R CA 0.307 56.416 56.100 0.015 0.000 1.590 186 R CB -0.013 30.296 30.300 0.015 0.000 1.245 186 R HN 0.090 nan 8.270 nan 0.000 0.647 187 K N 0.000 120.406 120.400 0.010 0.000 2.780 187 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 187 K CA 0.000 56.291 56.287 0.007 0.000 0.838 187 K CB 0.000 32.502 32.500 0.003 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543