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 2rh7_1_B DATA FIRST_RESID 7 DATA SEQUENCE GLKEVMPTKI NLEGLVGDHA FSMEGVGEGN ILEGTQEVKI SVTKGAPLPF DATA SEQUENCE AFDIVSVAFX XXNRAYTGYP EEISDYFLQS FPEGFTYERN IRYQDGGTAI DATA SEQUENCE VKSDISLEDG KFIVNVDFKA KDLRRMGPVM QQDIVGMQPS YESMYTNVTS DATA SEQUENCE VIGECIIAFK LQTGKHFTYH MRTVYKSKKP VETMPLYHFI QHRLVKTNVX DATA SEQUENCE XXXXYVVQHE TAIAAHSTIK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 7 G C 0.000 174.844 174.900 -0.093 0.000 0.946 7 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 8 L N -0.486 120.674 121.223 -0.106 0.000 2.256 8 L HA 0.799 5.145 4.340 0.011 0.000 0.261 8 L C -0.062 176.733 176.870 -0.124 0.000 1.022 8 L CA -1.191 53.539 54.840 -0.182 0.000 0.828 8 L CB 2.498 44.433 42.059 -0.206 0.000 1.374 8 L HN 0.037 nan 8.230 nan 0.000 0.436 9 K N -0.342 119.975 120.400 -0.139 0.000 2.443 9 K HA 0.208 4.535 4.320 0.011 0.000 0.251 9 K C 0.385 176.961 176.600 -0.041 0.000 0.972 9 K CA -0.572 55.670 56.287 -0.074 0.000 0.833 9 K CB 2.203 34.660 32.500 -0.071 0.000 1.317 9 K HN 0.601 nan 8.250 nan 0.000 0.441 10 E N 0.758 120.957 120.200 -0.002 0.000 2.070 10 E HA -0.140 4.217 4.350 0.011 0.000 0.197 10 E C 0.060 176.702 176.600 0.070 0.000 1.004 10 E CA 1.409 57.830 56.400 0.035 0.000 0.805 10 E CB 0.166 29.889 29.700 0.038 0.000 0.744 10 E HN 0.323 nan 8.360 nan 0.000 0.451 11 V N 0.325 120.272 119.914 0.055 0.000 2.370 11 V HA 0.469 4.596 4.120 0.011 0.000 0.279 11 V C -0.260 175.875 176.094 0.069 0.000 1.029 11 V CA -0.696 61.657 62.300 0.088 0.000 0.870 11 V CB 1.376 33.236 31.823 0.061 0.000 0.984 11 V HN 0.082 nan 8.190 nan 0.000 0.451 12 M N 6.354 126.048 119.600 0.156 0.000 2.253 12 M HA 0.583 5.070 4.480 0.011 0.000 0.314 12 M C -2.845 173.563 176.300 0.180 0.000 1.019 12 M CA -2.102 53.232 55.300 0.056 0.000 0.932 12 M CB 2.107 34.628 32.600 -0.131 0.000 1.606 12 M HN 0.420 nan 8.290 nan 0.000 0.430 13 P HA 0.366 nan 4.420 nan 0.000 0.276 13 P C -0.566 176.854 177.300 0.200 0.000 1.244 13 P CA -0.199 62.969 63.100 0.114 0.000 0.801 13 P CB 0.882 32.608 31.700 0.043 0.000 1.006 14 T N 1.043 115.743 114.554 0.242 0.000 2.933 14 T HA 0.459 4.815 4.350 0.011 0.000 0.305 14 T C -1.562 173.268 174.700 0.215 0.000 1.092 14 T CA -0.814 61.469 62.100 0.305 0.000 1.008 14 T CB 0.563 69.712 68.868 0.469 0.000 1.102 14 T HN 0.105 nan 8.240 nan 0.000 0.469 15 K N 4.320 124.840 120.400 0.200 0.000 2.345 15 K HA 0.581 4.908 4.320 0.011 0.000 0.255 15 K C -0.908 175.799 176.600 0.179 0.000 0.934 15 K CA -0.573 55.814 56.287 0.168 0.000 0.801 15 K CB 1.925 34.498 32.500 0.122 0.000 1.137 15 K HN 0.607 nan 8.250 nan 0.000 0.424 16 I N 2.515 123.212 120.570 0.211 0.000 2.439 16 I HA 0.221 4.398 4.170 0.011 0.000 0.285 16 I C -0.749 175.473 176.117 0.176 0.000 1.021 16 I CA -0.860 60.558 61.300 0.197 0.000 1.091 16 I CB 1.593 39.786 38.000 0.322 0.000 1.242 16 I HN 0.302 nan 8.210 nan 0.000 0.439 17 N N 6.679 125.418 118.700 0.065 0.000 2.425 17 N HA 0.584 5.330 4.740 0.011 0.000 0.268 17 N C -1.123 174.350 175.510 -0.061 0.000 0.991 17 N CA -0.340 52.735 53.050 0.042 0.000 0.931 17 N CB 1.978 40.484 38.487 0.032 0.000 1.130 17 N HN 0.515 nan 8.380 nan 0.000 0.493 18 L N 1.140 122.323 121.223 -0.067 0.000 2.341 18 L HA 0.534 4.881 4.340 0.011 0.000 0.278 18 L C -0.732 176.065 176.870 -0.122 0.000 1.005 18 L CA -0.551 54.193 54.840 -0.161 0.000 0.818 18 L CB 1.161 43.023 42.059 -0.328 0.000 1.259 18 L HN 0.311 nan 8.230 nan 0.000 0.418 19 E N 3.181 123.281 120.200 -0.167 0.000 2.195 19 E HA 0.737 5.094 4.350 0.011 0.000 0.271 19 E C -0.646 175.745 176.600 -0.349 0.000 0.923 19 E CA -0.524 55.739 56.400 -0.228 0.000 0.790 19 E CB 2.186 31.800 29.700 -0.142 0.000 1.155 19 E HN 0.837 nan 8.360 nan 0.000 0.402 20 G N 1.193 109.611 108.800 -0.637 0.000 2.677 20 G HA2 0.604 4.570 3.960 0.011 0.000 0.291 20 G HA3 0.604 4.570 3.960 0.011 0.000 0.291 20 G C -1.608 173.061 174.900 -0.385 0.000 1.435 20 G CA -0.568 44.133 45.100 -0.665 0.000 0.826 20 G HN 0.319 nan 8.290 nan 0.000 0.491 21 L N 0.816 122.062 121.223 0.038 0.000 2.409 21 L HA 0.599 4.945 4.340 0.011 0.000 0.272 21 L C -0.872 176.190 176.870 0.320 0.000 0.980 21 L CA -1.019 53.953 54.840 0.221 0.000 0.826 21 L CB 2.353 44.467 42.059 0.091 0.000 1.268 21 L HN 0.306 nan 8.230 nan 0.000 0.407 22 V N 3.935 124.058 119.914 0.348 0.000 2.376 22 V HA 0.623 4.749 4.120 0.011 0.000 0.287 22 V C 0.829 176.981 176.094 0.097 0.000 1.015 22 V CA 0.396 62.739 62.300 0.071 0.000 0.834 22 V CB 0.755 32.292 31.823 -0.477 0.000 1.001 22 V HN 1.076 nan 8.190 nan 0.000 0.428 23 G N 5.057 113.897 108.800 0.066 0.000 2.629 23 G HA2 -0.301 3.665 3.960 0.011 0.000 0.313 23 G HA3 -0.301 3.665 3.960 0.011 0.000 0.313 23 G C 0.500 175.463 174.900 0.106 0.000 1.217 23 G CA 0.731 45.875 45.100 0.074 0.000 0.994 23 G HN 0.600 nan 8.290 nan 0.000 0.549 24 D N 0.866 121.342 120.400 0.125 0.000 2.340 24 D HA 0.190 4.836 4.640 0.011 0.000 0.217 24 D C 0.603 177.004 176.300 0.167 0.000 1.081 24 D CA 0.273 54.344 54.000 0.118 0.000 0.842 24 D CB -0.001 40.851 40.800 0.088 0.000 0.934 24 D HN 0.495 nan 8.370 nan 0.000 0.511 25 H N 0.415 119.577 119.070 0.152 0.000 2.594 25 H HA 0.531 5.094 4.556 0.011 0.000 0.304 25 H C -0.509 175.019 175.328 0.333 0.000 1.068 25 H CA -0.516 55.661 56.048 0.216 0.000 1.308 25 H CB 0.714 30.624 29.762 0.246 0.000 1.409 25 H HN -0.090 nan 8.280 nan 0.000 0.460 26 A N 5.483 128.283 122.820 -0.032 0.000 2.327 26 A HA 0.557 4.883 4.320 0.011 0.000 0.283 26 A C -1.014 176.695 177.584 0.208 0.000 1.127 26 A CA -0.338 51.751 52.037 0.087 0.000 0.810 26 A CB -0.176 18.812 19.000 -0.020 0.000 1.066 26 A HN 0.742 nan 8.150 nan 0.000 0.492 27 F N -0.717 119.286 119.950 0.088 0.000 2.741 27 F HA 0.795 5.329 4.527 0.011 0.000 0.313 27 F C -0.457 175.413 175.800 0.117 0.000 1.153 27 F CA -0.788 57.293 58.000 0.135 0.000 0.931 27 F CB 1.252 40.432 39.000 0.300 0.000 1.335 27 F HN 0.368 nan 8.300 nan 0.000 0.460 28 S N 1.794 117.623 115.700 0.214 0.000 2.541 28 S HA 0.818 5.294 4.470 0.011 0.000 0.280 28 S C -1.003 173.753 174.600 0.261 0.000 1.112 28 S CA -0.817 57.450 58.200 0.112 0.000 0.925 28 S CB 1.882 65.125 63.200 0.072 0.000 1.067 28 S HN 0.670 nan 8.310 nan 0.000 0.479 29 M N 1.924 121.684 119.600 0.266 0.000 2.531 29 M HA 0.514 5.001 4.480 0.011 0.000 0.286 29 M C -1.291 175.239 176.300 0.383 0.000 1.232 29 M CA -0.523 55.008 55.300 0.385 0.000 0.877 29 M CB 2.736 35.700 32.600 0.606 0.000 1.726 29 M HN 0.564 nan 8.290 nan 0.000 0.463 30 E N 0.155 120.579 120.200 0.373 0.000 2.317 30 E HA 0.727 5.083 4.350 0.011 0.000 0.270 30 E C -0.844 175.967 176.600 0.350 0.000 0.885 30 E CA -0.917 55.694 56.400 0.351 0.000 0.760 30 E CB 2.847 32.671 29.700 0.207 0.000 1.227 30 E HN 0.832 nan 8.360 nan 0.000 0.434 31 G N 0.545 109.601 108.800 0.425 0.000 2.542 31 G HA2 0.559 4.526 3.960 0.011 0.000 0.311 31 G HA3 0.559 4.526 3.960 0.011 0.000 0.311 31 G C -1.464 173.555 174.900 0.198 0.000 1.298 31 G CA -0.537 44.708 45.100 0.241 0.000 0.973 31 G HN 0.293 nan 8.290 nan 0.000 0.487 32 V N 1.375 121.356 119.914 0.113 0.000 2.841 32 V HA 1.028 5.154 4.120 0.011 0.000 0.310 32 V C 0.157 176.295 176.094 0.073 0.000 1.090 32 V CA 0.698 63.059 62.300 0.102 0.000 0.930 32 V CB 1.701 33.568 31.823 0.074 0.000 1.014 32 V HN 1.808 nan 8.190 nan 0.000 0.425 33 G N 4.740 113.589 108.800 0.083 0.000 2.364 33 G HA2 0.588 4.554 3.960 0.011 0.000 0.286 33 G HA3 0.588 4.554 3.960 0.011 0.000 0.286 33 G C -1.277 173.663 174.900 0.067 0.000 1.241 33 G CA 0.097 45.228 45.100 0.051 0.000 0.887 33 G HN 1.404 nan 8.290 nan 0.000 0.484 34 E N -1.609 118.602 120.200 0.019 0.000 2.423 34 E HA 0.677 5.033 4.350 0.011 0.000 0.280 34 E C -0.526 176.008 176.600 -0.110 0.000 1.030 34 E CA -0.676 55.750 56.400 0.043 0.000 0.812 34 E CB 1.711 31.443 29.700 0.053 0.000 1.313 34 E HN 1.662 nan 8.360 nan 0.000 0.456 35 G N 0.392 109.145 108.800 -0.077 0.000 2.660 35 G HA2 0.342 4.309 3.960 0.011 0.000 0.290 35 G HA3 0.342 4.309 3.960 0.011 0.000 0.290 35 G C -1.825 173.181 174.900 0.177 0.000 1.432 35 G CA -1.022 43.931 45.100 -0.246 0.000 0.807 35 G HN 0.573 nan 8.290 nan 0.000 0.485 36 N N -0.160 118.630 118.700 0.149 0.000 2.426 36 N HA 0.328 5.074 4.740 0.011 0.000 0.257 36 N C 1.612 177.312 175.510 0.317 0.000 1.002 36 N CA -0.701 52.476 53.050 0.211 0.000 0.942 36 N CB 0.885 39.443 38.487 0.118 0.000 1.112 36 N HN 0.513 nan 8.380 nan 0.000 0.499 37 I N 1.084 121.835 120.570 0.302 0.000 3.428 37 I HA 0.046 4.222 4.170 0.011 0.000 0.286 37 I C 0.159 176.375 176.117 0.166 0.000 1.287 37 I CA 0.334 61.778 61.300 0.240 0.000 1.396 37 I CB 0.135 38.216 38.000 0.135 0.000 1.062 37 I HN 0.438 nan 8.210 nan 0.000 0.471 38 L N 0.901 122.206 121.223 0.137 0.000 2.221 38 L HA 0.152 4.498 4.340 0.011 0.000 0.202 38 L C 2.528 179.460 176.870 0.103 0.000 1.074 38 L CA 1.373 56.278 54.840 0.109 0.000 0.795 38 L CB -0.738 41.370 42.059 0.082 0.000 0.960 38 L HN 0.200 nan 8.230 nan 0.000 0.458 39 E N -0.520 119.740 120.200 0.101 0.000 2.230 39 E HA 0.112 4.468 4.350 0.011 0.000 0.192 39 E C 1.237 177.883 176.600 0.076 0.000 0.987 39 E CA 0.862 57.309 56.400 0.079 0.000 0.841 39 E CB 0.185 29.930 29.700 0.075 0.000 0.783 39 E HN 0.421 nan 8.360 nan 0.000 0.481 40 G N 2.373 111.239 108.800 0.109 0.000 2.130 40 G HA2 -0.227 3.739 3.960 0.011 0.000 0.216 40 G HA3 -0.227 3.739 3.960 0.011 0.000 0.216 40 G C 0.348 175.283 174.900 0.059 0.000 0.999 40 G CA 0.508 45.667 45.100 0.098 0.000 0.686 40 G HN 0.325 nan 8.290 nan 0.000 0.515 41 T N -1.996 112.580 114.554 0.036 0.000 2.888 41 T HA 0.773 5.129 4.350 0.011 0.000 0.284 41 T C -0.371 174.154 174.700 -0.291 0.000 1.017 41 T CA 0.138 62.174 62.100 -0.106 0.000 1.022 41 T CB 2.391 71.255 68.868 -0.006 0.000 1.013 41 T HN 1.177 nan 8.240 nan 0.000 0.465 42 Q N 0.856 120.347 119.800 -0.516 0.000 2.501 42 Q HA 0.640 4.986 4.340 0.011 0.000 0.288 42 Q C -1.853 173.840 176.000 -0.512 0.000 1.051 42 Q CA -1.101 54.340 55.803 -0.603 0.000 0.788 42 Q CB 2.340 30.633 28.738 -0.742 0.000 1.469 42 Q HN 0.899 nan 8.270 nan 0.000 0.416 43 E N 0.146 120.175 120.200 -0.284 0.000 2.307 43 E HA 0.585 4.942 4.350 0.011 0.000 0.280 43 E C -1.767 174.801 176.600 -0.053 0.000 0.900 43 E CA -0.948 55.388 56.400 -0.108 0.000 0.790 43 E CB 2.454 32.170 29.700 0.028 0.000 1.261 43 E HN 0.378 nan 8.360 nan 0.000 0.405 44 V N 2.863 122.768 119.914 -0.015 0.000 2.588 44 V HA 0.431 4.557 4.120 0.011 0.000 0.304 44 V C -1.086 174.996 176.094 -0.019 0.000 1.042 44 V CA -0.717 61.587 62.300 0.006 0.000 0.877 44 V CB 1.907 33.763 31.823 0.055 0.000 0.996 44 V HN 0.694 nan 8.190 nan 0.000 0.425 45 K N 6.383 126.770 120.400 -0.021 0.000 2.248 45 K HA 0.578 4.905 4.320 0.011 0.000 0.281 45 K C -1.078 175.484 176.600 -0.064 0.000 1.054 45 K CA -0.289 55.972 56.287 -0.042 0.000 0.903 45 K CB 1.021 33.502 32.500 -0.032 0.000 1.077 45 K HN 0.607 nan 8.250 nan 0.000 0.474 46 I N 2.273 122.782 120.570 -0.100 0.000 2.465 46 I HA 0.185 4.362 4.170 0.011 0.000 0.291 46 I C -0.055 176.085 176.117 0.039 0.000 1.014 46 I CA -0.526 60.676 61.300 -0.162 0.000 1.093 46 I CB 2.045 39.796 38.000 -0.414 0.000 1.267 46 I HN 0.544 nan 8.210 nan 0.000 0.431 47 S N 4.718 120.495 115.700 0.128 0.000 2.599 47 S HA 0.721 5.197 4.470 0.011 0.000 0.287 47 S C -0.792 173.937 174.600 0.216 0.000 1.105 47 S CA -0.794 57.561 58.200 0.257 0.000 0.899 47 S CB 1.969 65.408 63.200 0.399 0.000 1.100 47 S HN 0.247 nan 8.310 nan 0.000 0.482 48 V N 2.541 122.543 119.914 0.146 0.000 2.498 48 V HA 0.389 4.515 4.120 0.011 0.000 0.279 48 V C 1.478 177.662 176.094 0.150 0.000 1.048 48 V CA 0.187 62.581 62.300 0.156 0.000 0.967 48 V CB 0.842 32.706 31.823 0.068 0.000 0.988 48 V HN 1.171 nan 8.190 nan 0.000 0.473 49 T N 0.572 115.228 114.554 0.170 0.000 3.054 49 T HA 0.308 4.665 4.350 0.011 0.000 0.255 49 T C 0.192 174.960 174.700 0.113 0.000 1.035 49 T CA -0.191 61.990 62.100 0.134 0.000 0.941 49 T CB 0.032 68.977 68.868 0.128 0.000 1.026 49 T HN 0.593 nan 8.240 nan 0.000 0.533 50 K N -0.434 120.047 120.400 0.136 0.000 2.622 50 K HA 0.437 4.763 4.320 0.011 0.000 0.263 50 K C 0.117 176.826 176.600 0.181 0.000 0.947 50 K CA 0.122 56.482 56.287 0.122 0.000 0.885 50 K CB 0.799 33.356 32.500 0.096 0.000 1.362 50 K HN 0.298 nan 8.250 nan 0.000 0.413 51 G N 1.106 109.989 108.800 0.139 0.000 2.141 51 G HA2 -0.174 3.792 3.960 0.011 0.000 0.231 51 G HA3 -0.174 3.792 3.960 0.011 0.000 0.231 51 G C 0.012 175.067 174.900 0.259 0.000 0.984 51 G CA 0.093 45.309 45.100 0.194 0.000 0.660 51 G HN 0.868 nan 8.290 nan 0.000 0.525 52 A N 0.317 123.203 122.820 0.109 0.000 2.340 52 A HA 0.774 5.100 4.320 0.011 0.000 0.268 52 A C -0.726 176.856 177.584 -0.004 0.000 1.100 52 A CA -0.552 51.485 52.037 0.001 0.000 0.803 52 A CB 0.110 19.074 19.000 -0.059 0.000 1.043 52 A HN 0.289 nan 8.150 nan 0.000 0.488 53 P HA 0.490 nan 4.420 nan 0.000 0.274 53 P C -1.146 175.998 177.300 -0.259 0.000 1.256 53 P CA -0.497 62.507 63.100 -0.160 0.000 0.795 53 P CB 0.195 31.797 31.700 -0.162 0.000 1.038 54 L N 1.852 122.807 121.223 -0.448 0.000 2.312 54 L HA 0.324 4.671 4.340 0.011 0.000 0.281 54 L C -1.545 174.844 176.870 -0.801 0.000 1.070 54 L CA -1.271 53.049 54.840 -0.866 0.000 0.805 54 L CB 0.370 41.682 42.059 -1.245 0.000 1.174 54 L HN 0.323 nan 8.230 nan 0.000 0.434 55 P HA 0.025 nan 4.420 nan 0.000 0.241 55 P C -0.686 176.450 177.300 -0.274 0.000 1.191 55 P CA 0.614 63.468 63.100 -0.410 0.000 0.771 55 P CB 0.068 31.610 31.700 -0.263 0.000 0.929 56 F N -2.728 117.041 119.950 -0.302 0.000 2.603 56 F HA 0.816 5.349 4.527 0.010 0.000 0.317 56 F C -0.224 175.430 175.800 -0.243 0.000 1.066 56 F CA -2.733 55.111 58.000 -0.259 0.000 0.941 56 F CB 0.380 39.223 39.000 -0.261 0.000 1.291 56 F HN -0.312 nan 8.300 nan 0.000 0.472 57 A N 2.016 124.825 122.820 -0.019 0.000 2.548 57 A HA 0.100 4.426 4.320 0.011 0.000 0.247 57 A C 0.819 178.422 177.584 0.032 0.000 1.067 57 A CA -0.105 51.885 52.037 -0.078 0.000 0.757 57 A CB -0.792 18.089 19.000 -0.197 0.000 0.996 57 A HN 1.031 nan 8.150 nan 0.000 0.504 58 F N 2.556 122.418 119.950 -0.147 0.000 2.147 58 F HA -0.284 4.249 4.527 0.010 0.000 0.301 58 F C 1.409 177.216 175.800 0.012 0.000 1.084 58 F CA 2.598 60.549 58.000 -0.081 0.000 1.268 58 F CB -0.170 38.762 39.000 -0.113 0.000 1.009 58 F HN 0.723 nan 8.300 nan 0.000 0.486 59 D N 1.049 121.511 120.400 0.102 0.000 2.221 59 D HA -0.231 4.416 4.640 0.011 0.000 0.204 59 D C 2.289 178.662 176.300 0.121 0.000 0.982 59 D CA 1.832 55.899 54.000 0.111 0.000 0.857 59 D CB -0.618 40.184 40.800 0.004 0.000 0.934 59 D HN 0.647 nan 8.370 nan 0.000 0.475 60 I N -1.060 119.523 120.570 0.022 0.000 2.567 60 I HA -0.158 4.018 4.170 0.011 0.000 0.257 60 I C 1.760 177.941 176.117 0.107 0.000 1.184 60 I CA 0.889 62.333 61.300 0.239 0.000 1.451 60 I CB -0.418 37.674 38.000 0.153 0.000 1.089 60 I HN 0.027 nan 8.210 nan 0.000 0.441 61 V N -2.593 117.173 119.914 -0.247 0.000 3.649 61 V HA 0.159 4.285 4.120 0.011 0.000 0.275 61 V C 2.139 178.205 176.094 -0.047 0.000 1.281 61 V CA 0.773 62.862 62.300 -0.352 0.000 1.143 61 V CB -0.255 31.263 31.823 -0.508 0.000 0.892 61 V HN 0.366 nan 8.190 nan 0.000 0.441 62 S N 0.899 116.612 115.700 0.021 0.000 2.359 62 S HA -0.148 4.329 4.470 0.011 0.000 0.224 62 S C 1.830 176.584 174.600 0.255 0.000 1.035 62 S CA 2.019 60.331 58.200 0.186 0.000 1.018 62 S CB -0.243 63.129 63.200 0.286 0.000 0.876 62 S HN 0.549 nan 8.310 nan 0.000 0.448 63 V N 1.718 121.781 119.914 0.248 0.000 2.594 63 V HA -0.122 4.004 4.120 0.011 0.000 0.253 63 V C 2.481 178.705 176.094 0.216 0.000 1.069 63 V CA 1.497 63.920 62.300 0.204 0.000 1.082 63 V CB -1.043 30.900 31.823 0.200 0.000 0.680 63 V HN 0.552 nan 8.190 nan 0.000 0.469 64 A N -0.970 121.992 122.820 0.237 0.000 1.968 64 A HA 0.026 4.352 4.320 0.011 0.000 0.217 64 A C 1.145 178.769 177.584 0.067 0.000 1.169 64 A CA 0.721 52.870 52.037 0.187 0.000 0.638 64 A CB -0.366 18.712 19.000 0.131 0.000 0.812 64 A HN 0.410 nan 8.150 nan 0.000 0.446 70 R N 1.530 122.094 120.500 0.107 0.000 2.303 70 R HA -0.014 4.332 4.340 0.011 0.000 0.225 70 R C 1.582 177.680 176.300 -0.337 0.000 1.114 70 R CA 1.063 56.872 56.100 -0.486 0.000 1.007 70 R CB -0.470 28.771 30.300 -1.766 0.000 0.861 70 R HN 0.638 nan 8.270 nan 0.000 0.471 71 A N 0.462 123.256 122.820 -0.043 0.000 1.948 71 A HA -0.184 4.142 4.320 0.011 0.000 0.220 71 A C 0.734 178.247 177.584 -0.119 0.000 1.177 71 A CA 1.046 53.054 52.037 -0.049 0.000 0.636 71 A CB -0.560 18.206 19.000 -0.391 0.000 0.815 71 A HN 0.340 nan 8.150 nan 0.000 0.449 72 Y N 1.002 121.311 120.300 0.015 0.000 2.667 72 Y HA 0.388 4.944 4.550 0.011 0.000 0.340 72 Y C 0.884 176.791 175.900 0.012 0.000 1.303 72 Y CA 0.321 58.448 58.100 0.044 0.000 1.769 72 Y CB 0.019 38.501 38.460 0.037 0.000 1.804 72 Y HN 0.233 nan 8.280 nan 0.000 0.451 73 T N -1.121 113.525 114.554 0.152 0.000 2.916 73 T HA 0.633 4.989 4.350 0.011 0.000 0.305 73 T C -0.029 174.749 174.700 0.131 0.000 1.119 73 T CA -0.884 61.266 62.100 0.083 0.000 1.008 73 T CB 1.603 70.459 68.868 -0.020 0.000 1.129 73 T HN 0.494 nan 8.240 nan 0.000 0.480 74 G N 2.401 111.215 108.800 0.023 0.000 2.391 74 G HA2 0.490 4.456 3.960 0.011 0.000 0.305 74 G HA3 0.490 4.456 3.960 0.011 0.000 0.305 74 G C -1.089 173.789 174.900 -0.037 0.000 1.072 74 G CA -0.288 44.835 45.100 0.037 0.000 1.016 74 G HN 0.660 nan 8.290 nan 0.000 0.418 75 Y N 3.223 123.541 120.300 0.030 0.000 2.328 75 Y HA 0.338 4.895 4.550 0.011 0.000 0.337 75 Y C -1.578 174.324 175.900 0.003 0.000 1.008 75 Y CA -1.817 56.290 58.100 0.011 0.000 1.129 75 Y CB 1.929 40.400 38.460 0.018 0.000 1.185 75 Y HN 0.428 nan 8.280 nan 0.000 0.476 76 P HA -0.033 nan 4.420 nan 0.000 0.272 76 P C 0.774 178.133 177.300 0.099 0.000 1.230 76 P CA -0.158 62.985 63.100 0.073 0.000 0.788 76 P CB 0.942 32.663 31.700 0.036 0.000 0.949 77 E N 1.919 122.163 120.200 0.073 0.000 2.085 77 E HA -0.246 4.110 4.350 0.011 0.000 0.194 77 E C 1.326 177.960 176.600 0.057 0.000 0.994 77 E CA 1.819 58.255 56.400 0.060 0.000 0.801 77 E CB -0.030 29.698 29.700 0.047 0.000 0.743 77 E HN 0.684 nan 8.360 nan 0.000 0.453 78 E N 0.013 120.253 120.200 0.067 0.000 2.409 78 E HA -0.044 4.313 4.350 0.011 0.000 0.198 78 E C 0.700 177.351 176.600 0.084 0.000 1.024 78 E CA 0.351 56.799 56.400 0.080 0.000 0.861 78 E CB -0.140 29.626 29.700 0.110 0.000 0.788 78 E HN 0.209 nan 8.360 nan 0.000 0.521 79 I N 1.568 122.169 120.570 0.051 0.000 2.404 79 I HA 0.152 4.329 4.170 0.011 0.000 0.293 79 I C -0.183 175.917 176.117 -0.029 0.000 0.992 79 I CA -1.012 60.276 61.300 -0.019 0.000 1.149 79 I CB 1.978 39.875 38.000 -0.172 0.000 1.315 79 I HN -0.090 nan 8.210 nan 0.000 0.446 80 S N 3.631 119.274 115.700 -0.096 0.000 2.537 80 S HA -0.018 4.458 4.470 0.011 0.000 0.286 80 S C -0.012 174.370 174.600 -0.363 0.000 1.299 80 S CA -0.040 58.069 58.200 -0.151 0.000 1.067 80 S CB 0.153 63.294 63.200 -0.098 0.000 0.864 80 S HN 0.486 nan 8.310 nan 0.000 0.494 81 D N 2.094 122.222 120.400 -0.453 0.000 2.499 81 D HA 0.128 4.775 4.640 0.011 0.000 0.225 81 D C 0.569 176.560 176.300 -0.514 0.000 1.124 81 D CA -0.459 53.059 54.000 -0.804 0.000 0.938 81 D CB -0.046 40.420 40.800 -0.558 0.000 1.014 81 D HN 0.612 nan 8.370 nan 0.000 0.517 82 Y N 3.079 122.923 120.300 -0.760 0.000 2.165 82 Y HA -0.250 4.306 4.550 0.011 0.000 0.286 82 Y C 1.188 176.656 175.900 -0.719 0.000 1.155 82 Y CA 1.814 59.465 58.100 -0.749 0.000 1.164 82 Y CB -0.164 37.702 38.460 -0.990 0.000 0.978 82 Y HN 0.313 nan 8.280 nan 0.000 0.513 83 F N -0.959 118.803 119.950 -0.312 0.000 2.098 83 F HA -0.182 4.351 4.527 0.011 0.000 0.294 83 F C 2.471 178.231 175.800 -0.067 0.000 1.107 83 F CA 1.218 58.987 58.000 -0.384 0.000 1.234 83 F CB -0.951 37.818 39.000 -0.384 0.000 1.002 83 F HN 0.010 nan 8.300 nan 0.000 0.472 84 L N 0.144 121.474 121.223 0.179 0.000 2.012 84 L HA -0.277 4.070 4.340 0.011 0.000 0.210 84 L C 2.375 179.358 176.870 0.188 0.000 1.073 84 L CA 1.619 56.620 54.840 0.268 0.000 0.748 84 L CB -0.486 41.638 42.059 0.108 0.000 0.891 84 L HN 0.249 nan 8.230 nan 0.000 0.431 85 Q N -0.857 118.914 119.800 -0.048 0.000 2.439 85 Q HA -0.170 4.176 4.340 0.011 0.000 0.211 85 Q C 2.063 177.968 176.000 -0.158 0.000 0.978 85 Q CA 1.381 57.122 55.803 -0.103 0.000 0.897 85 Q CB -0.061 28.568 28.738 -0.182 0.000 0.956 85 Q HN 0.648 nan 8.270 nan 0.000 0.483 86 S N -0.765 114.793 115.700 -0.237 0.000 2.527 86 S HA 0.014 4.490 4.470 0.011 0.000 0.222 86 S C 0.397 174.813 174.600 -0.308 0.000 0.985 86 S CA -0.206 57.778 58.200 -0.360 0.000 0.921 86 S CB 0.011 62.926 63.200 -0.474 0.000 0.772 86 S HN 0.096 nan 8.310 nan 0.000 0.529 87 F N 2.470 122.435 119.950 0.026 0.000 2.378 87 F HA 0.433 4.966 4.527 0.010 0.000 0.325 87 F C -1.072 174.742 175.800 0.023 0.000 1.097 87 F CA -2.244 55.794 58.000 0.063 0.000 1.079 87 F CB 0.719 39.789 39.000 0.116 0.000 1.240 87 F HN -0.089 nan 8.300 nan 0.000 0.519 88 P HA -0.047 nan 4.420 nan 0.000 0.237 88 P C 0.535 177.987 177.300 0.253 0.000 1.178 88 P CA 0.940 64.226 63.100 0.309 0.000 0.766 88 P CB 0.268 32.059 31.700 0.152 0.000 0.876 89 E N 0.402 120.642 120.200 0.067 0.000 2.072 89 E HA 0.139 4.496 4.350 0.011 0.000 0.191 89 E C 1.412 177.933 176.600 -0.132 0.000 0.985 89 E CA 1.390 57.777 56.400 -0.022 0.000 0.801 89 E CB -0.732 28.931 29.700 -0.061 0.000 0.750 89 E HN 0.324 nan 8.360 nan 0.000 0.452 90 G N -0.585 107.919 108.800 -0.493 0.000 2.660 90 G HA2 -0.092 3.875 3.960 0.011 0.000 0.215 90 G HA3 -0.092 3.875 3.960 0.011 0.000 0.215 90 G C -0.499 174.220 174.900 -0.302 0.000 1.345 90 G CA -0.404 44.206 45.100 -0.817 0.000 0.877 90 G HN 0.397 nan 8.290 nan 0.000 0.549 91 F N -1.814 117.962 119.950 -0.290 0.000 2.662 91 F HA 0.896 5.430 4.527 0.010 0.000 0.312 91 F C 0.095 175.904 175.800 0.015 0.000 1.113 91 F CA -0.234 57.711 58.000 -0.092 0.000 0.951 91 F CB 1.500 40.508 39.000 0.013 0.000 1.344 91 F HN 1.237 nan 8.300 nan 0.000 0.462 92 T N -0.690 113.951 114.554 0.145 0.000 2.940 92 T HA 0.799 5.155 4.350 0.011 0.000 0.288 92 T C -1.288 173.593 174.700 0.301 0.000 1.045 92 T CA -0.637 61.471 62.100 0.014 0.000 1.018 92 T CB 1.962 70.804 68.868 -0.043 0.000 1.151 92 T HN 1.212 nan 8.240 nan 0.000 0.529 93 Y N -1.669 118.685 120.300 0.091 0.000 2.588 93 Y HA 0.796 5.353 4.550 0.011 0.000 0.343 93 Y C -1.049 174.794 175.900 -0.095 0.000 1.065 93 Y CA -1.186 56.906 58.100 -0.012 0.000 1.038 93 Y CB 1.774 40.147 38.460 -0.146 0.000 1.297 93 Y HN 0.577 nan 8.280 nan 0.000 0.467 94 E N 2.942 123.216 120.200 0.122 0.000 2.182 94 E HA 0.282 4.638 4.350 0.011 0.000 0.258 94 E C -1.557 175.052 176.600 0.016 0.000 0.879 94 E CA -0.735 55.685 56.400 0.035 0.000 0.754 94 E CB 1.998 31.683 29.700 -0.025 0.000 1.162 94 E HN 0.762 nan 8.360 nan 0.000 0.419 95 R N 3.376 123.904 120.500 0.047 0.000 2.387 95 R HA 0.376 4.723 4.340 0.011 0.000 0.314 95 R C -0.986 175.244 176.300 -0.117 0.000 0.958 95 R CA -0.495 55.571 56.100 -0.056 0.000 0.846 95 R CB 0.745 31.037 30.300 -0.013 0.000 1.147 95 R HN 0.285 nan 8.270 nan 0.000 0.447 96 N N 3.542 122.147 118.700 -0.159 0.000 2.361 96 N HA 0.486 5.233 4.740 0.011 0.000 0.302 96 N C -1.147 174.214 175.510 -0.248 0.000 1.074 96 N CA -0.439 52.492 53.050 -0.198 0.000 0.850 96 N CB 1.945 40.322 38.487 -0.182 0.000 1.228 96 N HN 0.416 nan 8.380 nan 0.000 0.491 97 I N 1.408 121.796 120.570 -0.303 0.000 2.533 97 I HA 0.439 4.616 4.170 0.011 0.000 0.290 97 I C -0.817 175.040 176.117 -0.433 0.000 1.056 97 I CA -0.809 60.248 61.300 -0.404 0.000 1.057 97 I CB 1.835 39.460 38.000 -0.626 0.000 1.240 97 I HN 0.232 nan 8.210 nan 0.000 0.423 98 R N 5.169 125.465 120.500 -0.339 0.000 2.409 98 R HA 0.482 4.829 4.340 0.011 0.000 0.313 98 R C -1.379 174.819 176.300 -0.170 0.000 0.953 98 R CA -0.667 55.302 56.100 -0.220 0.000 0.849 98 R CB 0.962 31.220 30.300 -0.069 0.000 1.171 98 R HN 0.331 nan 8.270 nan 0.000 0.458 99 Y N 1.397 121.760 120.300 0.105 0.000 2.300 99 Y HA -0.007 4.549 4.550 0.010 0.000 0.328 99 Y C 1.928 177.835 175.900 0.012 0.000 1.270 99 Y CA -0.259 57.926 58.100 0.141 0.000 1.352 99 Y CB 1.047 39.711 38.460 0.340 0.000 1.286 99 Y HN 0.596 nan 8.280 nan 0.000 0.536 100 Q N 0.397 120.149 119.800 -0.079 0.000 2.368 100 Q HA -0.188 4.158 4.340 0.011 0.000 0.210 100 Q C 0.211 176.230 176.000 0.032 0.000 0.982 100 Q CA 1.726 57.459 55.803 -0.116 0.000 0.884 100 Q CB -0.316 28.243 28.738 -0.299 0.000 0.933 100 Q HN 0.805 nan 8.270 nan 0.000 0.460 101 D N -0.668 119.840 120.400 0.180 0.000 2.336 101 D HA 0.150 4.797 4.640 0.011 0.000 0.228 101 D C 1.088 177.503 176.300 0.192 0.000 1.120 101 D CA 0.414 54.556 54.000 0.236 0.000 0.839 101 D CB 0.194 41.215 40.800 0.367 0.000 0.932 101 D HN 0.409 nan 8.370 nan 0.000 0.509 102 G N -0.605 108.297 108.800 0.170 0.000 2.234 102 G HA2 -0.219 3.748 3.960 0.011 0.000 0.260 102 G HA3 -0.219 3.748 3.960 0.011 0.000 0.260 102 G C 0.749 175.741 174.900 0.153 0.000 0.987 102 G CA 0.071 45.249 45.100 0.130 0.000 0.625 102 G HN 0.819 nan 8.290 nan 0.000 0.532 103 G N 0.197 109.141 108.800 0.240 0.000 2.554 103 G HA2 0.592 4.558 3.960 0.011 0.000 0.238 103 G HA3 0.592 4.558 3.960 0.011 0.000 0.238 103 G C 0.386 175.470 174.900 0.307 0.000 1.259 103 G CA 1.399 46.666 45.100 0.279 0.000 0.843 103 G HN 1.523 nan 8.290 nan 0.000 0.582 104 T N -2.041 112.626 114.554 0.188 0.000 2.901 104 T HA 0.819 5.175 4.350 0.011 0.000 0.293 104 T C -0.406 174.293 174.700 -0.002 0.000 1.084 104 T CA -0.267 61.843 62.100 0.018 0.000 1.008 104 T CB 2.207 71.048 68.868 -0.046 0.000 1.170 104 T HN 1.632 nan 8.240 nan 0.000 0.509 105 A N 0.856 123.567 122.820 -0.182 0.000 2.539 105 A HA 0.847 5.173 4.320 0.011 0.000 0.296 105 A C -1.380 176.007 177.584 -0.329 0.000 1.073 105 A CA -1.008 50.862 52.037 -0.278 0.000 0.700 105 A CB 1.219 20.003 19.000 -0.359 0.000 1.296 105 A HN 0.897 nan 8.150 nan 0.000 0.405 106 I N 0.579 120.926 120.570 -0.371 0.000 2.608 106 I HA 0.579 4.756 4.170 0.011 0.000 0.295 106 I C -1.039 174.873 176.117 -0.342 0.000 1.049 106 I CA -0.976 60.153 61.300 -0.285 0.000 1.063 106 I CB 2.408 40.292 38.000 -0.193 0.000 1.248 106 I HN 0.299 nan 8.210 nan 0.000 0.424 107 V N 5.460 125.255 119.914 -0.199 0.000 2.462 107 V HA 0.368 4.494 4.120 0.011 0.000 0.288 107 V C -0.459 175.616 176.094 -0.030 0.000 1.020 107 V CA -0.885 61.361 62.300 -0.090 0.000 0.857 107 V CB 1.346 33.209 31.823 0.067 0.000 1.013 107 V HN 0.629 nan 8.190 nan 0.000 0.431 108 K N 2.470 122.793 120.400 -0.128 0.000 2.159 108 K HA 0.828 5.154 4.320 0.011 0.000 0.266 108 K C -0.377 176.006 176.600 -0.361 0.000 0.975 108 K CA -0.447 55.709 56.287 -0.219 0.000 0.865 108 K CB 2.172 34.575 32.500 -0.161 0.000 1.087 108 K HN 0.588 nan 8.250 nan 0.000 0.446 109 S N 1.407 116.737 115.700 -0.616 0.000 2.537 109 S HA 0.178 4.655 4.470 0.011 0.000 0.270 109 S C -2.096 172.185 174.600 -0.532 0.000 1.142 109 S CA -0.872 56.931 58.200 -0.661 0.000 0.870 109 S CB 1.415 63.954 63.200 -1.103 0.000 1.112 109 S HN 0.692 nan 8.310 nan 0.000 0.466 110 D N 3.286 123.473 120.400 -0.355 0.000 2.492 110 D HA 0.410 5.056 4.640 0.011 0.000 0.248 110 D C -1.193 174.935 176.300 -0.286 0.000 1.101 110 D CA -0.397 53.431 54.000 -0.286 0.000 0.840 110 D CB 1.041 41.734 40.800 -0.179 0.000 1.209 110 D HN 0.407 nan 8.370 nan 0.000 0.524 111 I N 3.413 123.731 120.570 -0.420 0.000 2.306 111 I HA 0.138 4.314 4.170 0.011 0.000 0.288 111 I C 0.507 176.524 176.117 -0.167 0.000 1.036 111 I CA -0.185 60.893 61.300 -0.371 0.000 1.221 111 I CB 1.228 38.745 38.000 -0.805 0.000 1.385 111 I HN 0.245 nan 8.210 nan 0.000 0.472 112 S N 6.040 121.751 115.700 0.019 0.000 2.648 112 S HA 0.847 5.323 4.470 0.011 0.000 0.305 112 S C -0.790 173.981 174.600 0.284 0.000 1.094 112 S CA -0.892 57.379 58.200 0.118 0.000 0.983 112 S CB 2.066 65.295 63.200 0.048 0.000 1.101 112 S HN 0.409 nan 8.310 nan 0.000 0.514 113 L N 1.805 123.202 121.223 0.289 0.000 2.342 113 L HA 0.681 5.027 4.340 0.011 0.000 0.276 113 L C -0.852 176.082 176.870 0.107 0.000 0.997 113 L CA -0.374 54.608 54.840 0.237 0.000 0.838 113 L CB 1.106 43.331 42.059 0.278 0.000 1.224 113 L HN 0.948 nan 8.230 nan 0.000 0.416 114 E N 4.059 124.297 120.200 0.064 0.000 2.145 114 E HA 0.574 4.930 4.350 0.011 0.000 0.270 114 E C -0.104 176.496 176.600 0.001 0.000 0.906 114 E CA -0.360 56.059 56.400 0.033 0.000 0.761 114 E CB 1.005 30.727 29.700 0.036 0.000 1.116 114 E HN 0.654 nan 8.360 nan 0.000 0.408 115 D N 2.752 123.148 120.400 -0.008 0.000 3.396 115 D HA -0.198 4.448 4.640 0.011 0.000 0.196 115 D C 0.374 176.635 176.300 -0.066 0.000 1.347 115 D CA 2.082 56.066 54.000 -0.027 0.000 1.106 115 D CB -0.915 39.873 40.800 -0.021 0.000 0.619 115 D HN 0.778 nan 8.370 nan 0.000 0.728 116 G N 0.930 109.680 108.800 -0.083 0.000 3.562 116 G HA2 0.383 4.350 3.960 0.011 0.000 0.279 116 G HA3 0.383 4.350 3.960 0.011 0.000 0.279 116 G C 0.199 174.981 174.900 -0.196 0.000 1.314 116 G CA 0.418 45.433 45.100 -0.142 0.000 1.189 116 G HN 0.327 nan 8.290 nan 0.000 0.562 117 K N 0.090 120.380 120.400 -0.183 0.000 2.468 117 K HA 0.525 4.852 4.320 0.011 0.000 0.252 117 K C -1.125 175.400 176.600 -0.124 0.000 0.932 117 K CA -0.885 55.316 56.287 -0.142 0.000 0.794 117 K CB 1.739 34.226 32.500 -0.023 0.000 1.241 117 K HN 0.036 nan 8.250 nan 0.000 0.428 118 F N 4.580 124.552 119.950 0.036 0.000 2.445 118 F HA 0.297 4.831 4.527 0.011 0.000 0.359 118 F C 0.241 176.084 175.800 0.073 0.000 1.101 118 F CA -0.852 57.179 58.000 0.051 0.000 1.177 118 F CB 0.656 39.690 39.000 0.058 0.000 1.110 118 F HN 0.123 nan 8.300 nan 0.000 0.522 119 I N 5.577 126.305 120.570 0.264 0.000 2.355 119 I HA 0.307 4.483 4.170 0.011 0.000 0.288 119 I C -0.445 175.734 176.117 0.103 0.000 0.999 119 I CA -0.877 60.516 61.300 0.154 0.000 1.163 119 I CB 1.059 39.119 38.000 0.100 0.000 1.316 119 I HN 0.135 nan 8.210 nan 0.000 0.454 120 V N 6.555 126.518 119.914 0.081 0.000 2.444 120 V HA 0.429 4.556 4.120 0.011 0.000 0.294 120 V C -0.188 175.890 176.094 -0.026 0.000 1.022 120 V CA -0.732 61.573 62.300 0.009 0.000 0.850 120 V CB 1.780 33.620 31.823 0.030 0.000 0.992 120 V HN 0.658 nan 8.190 nan 0.000 0.426 121 N N 2.891 121.545 118.700 -0.077 0.000 2.417 121 N HA 0.695 5.441 4.740 0.011 0.000 0.274 121 N C -1.027 174.395 175.510 -0.146 0.000 0.987 121 N CA -0.335 52.660 53.050 -0.091 0.000 0.912 121 N CB 2.230 40.673 38.487 -0.075 0.000 1.177 121 N HN 0.484 nan 8.380 nan 0.000 0.490 122 V N 1.460 121.280 119.914 -0.155 0.000 2.680 122 V HA 0.436 4.562 4.120 0.011 0.000 0.309 122 V C -0.837 175.178 176.094 -0.131 0.000 1.052 122 V CA -0.882 61.315 62.300 -0.172 0.000 0.908 122 V CB 2.110 33.824 31.823 -0.182 0.000 1.001 122 V HN 0.580 nan 8.190 nan 0.000 0.431 123 D N 3.330 123.663 120.400 -0.112 0.000 2.344 123 D HA 0.416 5.063 4.640 0.011 0.000 0.239 123 D C -1.091 175.195 176.300 -0.024 0.000 1.064 123 D CA 0.008 53.958 54.000 -0.083 0.000 0.829 123 D CB 2.475 43.215 40.800 -0.100 0.000 1.129 123 D HN 0.426 nan 8.370 nan 0.000 0.506 124 F N 2.078 121.931 119.950 -0.161 0.000 2.467 124 F HA 0.382 4.915 4.527 0.010 0.000 0.336 124 F C -0.472 175.272 175.800 -0.093 0.000 1.123 124 F CA -0.747 57.190 58.000 -0.105 0.000 0.964 124 F CB 1.432 40.389 39.000 -0.071 0.000 1.136 124 F HN 0.037 nan 8.300 nan 0.000 0.447 125 K N 5.197 125.355 120.400 -0.403 0.000 2.541 125 K HA 0.801 5.128 4.320 0.011 0.000 0.250 125 K C -1.892 174.519 176.600 -0.315 0.000 0.950 125 K CA -0.605 55.557 56.287 -0.208 0.000 0.805 125 K CB 1.612 34.026 32.500 -0.144 0.000 1.166 125 K HN 0.717 nan 8.250 nan 0.000 0.430 126 A N 3.772 126.526 122.820 -0.111 0.000 2.401 126 A HA 0.782 5.108 4.320 0.011 0.000 0.310 126 A C -1.478 176.106 177.584 0.000 0.000 1.075 126 A CA -0.803 51.200 52.037 -0.057 0.000 0.746 126 A CB 1.172 20.203 19.000 0.052 0.000 1.277 126 A HN 0.811 nan 8.150 nan 0.000 0.425 127 K N 0.188 120.600 120.400 0.019 0.000 2.533 127 K HA 0.653 4.979 4.320 0.011 0.000 0.272 127 K C -1.240 175.391 176.600 0.051 0.000 0.985 127 K CA -0.613 55.690 56.287 0.027 0.000 0.876 127 K CB 1.437 33.945 32.500 0.013 0.000 1.452 127 K HN 0.324 nan 8.250 nan 0.000 0.439 128 D N -0.125 120.301 120.400 0.044 0.000 3.041 128 D HA -0.134 4.513 4.640 0.011 0.000 0.220 128 D C -0.696 175.646 176.300 0.070 0.000 1.157 128 D CA 0.766 54.800 54.000 0.056 0.000 0.876 128 D CB -1.075 39.763 40.800 0.062 0.000 1.107 128 D HN 0.342 nan 8.370 nan 0.000 0.422 129 L N 0.973 122.221 121.223 0.041 0.000 2.462 129 L HA 0.111 4.458 4.340 0.011 0.000 0.272 129 L C 1.217 178.093 176.870 0.010 0.000 1.166 129 L CA 0.368 55.211 54.840 0.006 0.000 0.880 129 L CB 0.372 42.388 42.059 -0.072 0.000 1.142 129 L HN -0.144 nan 8.230 nan 0.000 0.473 130 R N 3.437 123.951 120.500 0.023 0.000 2.623 130 R HA 0.072 4.419 4.340 0.011 0.000 0.271 130 R C 1.271 177.564 176.300 -0.012 0.000 1.043 130 R CA -0.193 55.919 56.100 0.022 0.000 1.083 130 R CB 0.362 30.691 30.300 0.048 0.000 0.974 130 R HN 0.451 nan 8.270 nan 0.000 0.436 131 R N 1.914 122.412 120.500 -0.003 0.000 2.092 131 R HA 0.003 4.349 4.340 0.011 0.000 0.231 131 R C 1.096 177.380 176.300 -0.027 0.000 1.119 131 R CA 1.224 57.316 56.100 -0.013 0.000 0.970 131 R CB 0.112 30.411 30.300 -0.002 0.000 0.864 131 R HN 0.436 nan 8.270 nan 0.000 0.440 132 M N -0.232 119.355 119.600 -0.021 0.000 2.404 132 M HA 0.234 4.721 4.480 0.011 0.000 0.271 132 M C 0.744 177.019 176.300 -0.042 0.000 1.128 132 M CA -0.152 55.131 55.300 -0.027 0.000 0.982 132 M CB 0.330 32.925 32.600 -0.010 0.000 1.445 132 M HN -0.104 nan 8.290 nan 0.000 0.495 133 G N 1.437 110.199 108.800 -0.064 0.000 2.547 133 G HA2 0.420 4.387 3.960 0.011 0.000 0.291 133 G HA3 0.420 4.387 3.960 0.011 0.000 0.291 133 G C -1.641 173.129 174.900 -0.216 0.000 1.211 133 G CA -0.920 44.111 45.100 -0.115 0.000 0.950 133 G HN 0.073 nan 8.290 nan 0.000 0.504 134 P HA -0.137 nan 4.420 nan 0.000 0.215 134 P C 2.036 179.123 177.300 -0.355 0.000 1.153 134 P CA 1.013 63.909 63.100 -0.340 0.000 0.853 134 P CB 0.046 31.480 31.700 -0.443 0.000 0.788 135 V N 0.165 119.796 119.914 -0.472 0.000 2.233 135 V HA -0.242 3.884 4.120 0.011 0.000 0.247 135 V C 2.734 178.710 176.094 -0.197 0.000 1.050 135 V CA 2.052 64.140 62.300 -0.353 0.000 1.010 135 V CB -1.235 30.356 31.823 -0.386 0.000 0.637 135 V HN 0.030 nan 8.190 nan 0.000 0.444 136 M N -0.580 118.921 119.600 -0.165 0.000 2.394 136 M HA -0.042 4.444 4.480 0.011 0.000 0.264 136 M C 1.903 178.144 176.300 -0.098 0.000 1.073 136 M CA 1.250 56.495 55.300 -0.091 0.000 1.111 136 M CB -0.964 31.596 32.600 -0.068 0.000 1.401 136 M HN 0.372 nan 8.290 nan 0.000 0.448 137 Q N 0.166 119.894 119.800 -0.120 0.000 2.360 137 Q HA 0.112 4.459 4.340 0.011 0.000 0.202 137 Q C -0.001 175.929 176.000 -0.117 0.000 0.915 137 Q CA 0.043 55.783 55.803 -0.106 0.000 0.943 137 Q CB 0.127 28.810 28.738 -0.091 0.000 1.064 137 Q HN 0.535 nan 8.270 nan 0.000 0.511 138 Q N 0.816 120.531 119.800 -0.141 0.000 2.452 138 Q HA -0.181 4.166 4.340 0.011 0.000 0.318 138 Q C -0.645 175.278 176.000 -0.129 0.000 1.386 138 Q CA 0.469 56.186 55.803 -0.144 0.000 0.872 138 Q CB -0.987 27.669 28.738 -0.137 0.000 1.151 138 Q HN 0.321 nan 8.270 nan 0.000 0.417 139 D N 0.012 120.327 120.400 -0.142 0.000 2.368 139 D HA 0.196 4.843 4.640 0.011 0.000 0.218 139 D C 0.393 176.630 176.300 -0.104 0.000 1.112 139 D CA 0.182 54.116 54.000 -0.110 0.000 0.834 139 D CB 0.320 41.059 40.800 -0.102 0.000 0.953 139 D HN 0.411 nan 8.370 nan 0.000 0.505 140 I N 0.838 121.325 120.570 -0.138 0.000 2.395 140 I HA 0.019 4.195 4.170 0.011 0.000 0.289 140 I C 1.501 177.585 176.117 -0.054 0.000 1.023 140 I CA -0.408 60.819 61.300 -0.121 0.000 1.350 140 I CB 2.235 40.049 38.000 -0.310 0.000 1.409 140 I HN -0.278 nan 8.210 nan 0.000 0.507 141 V N 4.900 124.818 119.914 0.007 0.000 2.992 141 V HA 0.337 4.463 4.120 0.011 0.000 0.250 141 V C 0.923 177.062 176.094 0.075 0.000 1.090 141 V CA 0.940 63.255 62.300 0.026 0.000 1.101 141 V CB -0.467 31.371 31.823 0.025 0.000 0.743 141 V HN 1.041 nan 8.190 nan 0.000 0.468 142 G N -0.879 108.010 108.800 0.149 0.000 2.356 142 G HA2 0.255 4.222 3.960 0.011 0.000 0.300 142 G HA3 0.255 4.222 3.960 0.011 0.000 0.300 142 G C -1.202 173.933 174.900 0.392 0.000 1.331 142 G CA -0.902 44.340 45.100 0.238 0.000 0.905 142 G HN -0.005 nan 8.290 nan 0.000 0.587 143 M N 0.930 120.760 119.600 0.383 0.000 2.342 143 M HA 0.413 4.899 4.480 0.011 0.000 0.332 143 M C 0.464 176.878 176.300 0.190 0.000 1.166 143 M CA -0.704 54.786 55.300 0.317 0.000 1.086 143 M CB 1.383 34.127 32.600 0.239 0.000 1.541 143 M HN 0.450 nan 8.290 nan 0.000 0.462 144 Q N 1.658 121.535 119.800 0.129 0.000 2.318 144 Q HA 0.453 4.799 4.340 0.011 0.000 0.222 144 Q C -2.169 173.848 176.000 0.029 0.000 1.003 144 Q CA -1.528 54.323 55.803 0.080 0.000 0.936 144 Q CB -0.008 28.752 28.738 0.037 0.000 1.204 144 Q HN 0.354 nan 8.270 nan 0.000 0.524 145 P HA 0.007 nan 4.420 nan 0.000 0.270 145 P C -0.675 176.595 177.300 -0.051 0.000 1.227 145 P CA 0.118 63.203 63.100 -0.025 0.000 0.788 145 P CB 0.542 32.213 31.700 -0.048 0.000 0.926 146 S N -0.294 115.352 115.700 -0.090 0.000 2.607 146 S HA 0.650 5.126 4.470 0.011 0.000 0.273 146 S C -1.800 172.713 174.600 -0.146 0.000 1.148 146 S CA -0.737 57.437 58.200 -0.044 0.000 0.833 146 S CB 0.948 64.134 63.200 -0.024 0.000 1.130 146 S HN 0.269 nan 8.310 nan 0.000 0.470 147 Y N 0.514 120.845 120.300 0.052 0.000 2.326 147 Y HA 0.499 5.054 4.550 0.009 0.000 0.329 147 Y C 0.054 176.050 175.900 0.160 0.000 0.973 147 Y CA -0.495 57.652 58.100 0.079 0.000 1.162 147 Y CB 1.752 40.184 38.460 -0.047 0.000 1.147 147 Y HN 0.866 nan 8.280 nan 0.000 0.456 148 E N 2.725 123.114 120.200 0.315 0.000 2.081 148 E HA 0.345 4.702 4.350 0.011 0.000 0.281 148 E C -0.808 175.886 176.600 0.155 0.000 0.986 148 E CA -0.435 56.104 56.400 0.231 0.000 0.796 148 E CB 0.736 30.583 29.700 0.246 0.000 1.085 148 E HN 0.575 nan 8.360 nan 0.000 0.398 149 S N 5.511 121.293 115.700 0.137 0.000 2.533 149 S HA 0.201 4.678 4.470 0.011 0.000 0.282 149 S C 0.000 174.476 174.600 -0.207 0.000 1.304 149 S CA -0.241 57.865 58.200 -0.156 0.000 1.063 149 S CB 0.421 63.622 63.200 0.002 0.000 0.881 149 S HN 0.510 nan 8.310 nan 0.000 0.493 150 M N 3.657 122.926 119.600 -0.551 0.000 2.456 150 M HA 0.546 5.033 4.480 0.011 0.000 0.324 150 M C -0.790 175.333 176.300 -0.294 0.000 1.124 150 M CA -0.698 54.310 55.300 -0.487 0.000 0.959 150 M CB 0.961 33.049 32.600 -0.853 0.000 1.692 150 M HN 0.802 nan 8.290 nan 0.000 0.444 151 Y N -1.555 118.618 120.300 -0.212 0.000 2.620 151 Y HA 0.632 5.188 4.550 0.010 0.000 0.331 151 Y C -0.433 175.428 175.900 -0.066 0.000 1.173 151 Y CA -1.541 56.517 58.100 -0.070 0.000 1.076 151 Y CB 0.101 38.593 38.460 0.053 0.000 1.336 151 Y HN 0.728 nan 8.280 nan 0.000 0.459 152 T N -0.012 114.596 114.554 0.090 0.000 2.897 152 T HA 0.484 4.841 4.350 0.011 0.000 0.294 152 T C -0.618 174.108 174.700 0.044 0.000 1.004 152 T CA -0.358 61.721 62.100 -0.036 0.000 1.106 152 T CB 1.123 69.980 68.868 -0.018 0.000 0.949 152 T HN 0.767 nan 8.240 nan 0.000 0.520 153 N N 2.465 121.145 118.700 -0.033 0.000 2.609 153 N HA 0.465 5.211 4.740 0.011 0.000 0.268 153 N C 0.222 175.731 175.510 -0.003 0.000 1.106 153 N CA -0.173 52.889 53.050 0.019 0.000 0.823 153 N CB 0.313 38.816 38.487 0.026 0.000 1.263 153 N HN 0.750 nan 8.380 nan 0.000 0.533 154 V N 1.574 121.496 119.914 0.012 0.000 0.688 154 V HA -0.423 3.703 4.120 0.011 0.000 0.092 154 V C 1.389 177.490 176.094 0.012 0.000 0.816 154 V CA 1.883 64.191 62.300 0.013 0.000 3.105 154 V CB -1.698 30.134 31.823 0.016 0.000 0.212 154 V HN 0.669 nan 8.190 nan 0.000 0.133 155 T N 0.917 115.486 114.554 0.025 0.000 3.086 155 T HA 0.310 4.667 4.350 0.011 0.000 0.250 155 T C 0.323 175.078 174.700 0.091 0.000 1.074 155 T CA 1.024 63.162 62.100 0.064 0.000 0.988 155 T CB -0.029 68.879 68.868 0.066 0.000 0.988 155 T HN 0.666 nan 8.240 nan 0.000 0.530 156 S N 0.674 116.367 115.700 -0.013 0.000 2.664 156 S HA 0.671 5.147 4.470 0.011 0.000 0.304 156 S C -0.804 173.581 174.600 -0.359 0.000 1.099 156 S CA -0.738 57.403 58.200 -0.099 0.000 1.003 156 S CB 2.378 65.566 63.200 -0.019 0.000 1.092 156 S HN 0.104 nan 8.310 nan 0.000 0.525 157 V N 2.563 122.157 119.914 -0.534 0.000 2.448 157 V HA 0.572 4.698 4.120 0.011 0.000 0.295 157 V C -1.193 174.777 176.094 -0.206 0.000 1.025 157 V CA -0.741 61.233 62.300 -0.544 0.000 0.859 157 V CB 0.807 32.054 31.823 -0.960 0.000 0.988 157 V HN 0.795 nan 8.190 nan 0.000 0.431 158 I N 6.251 126.591 120.570 -0.383 0.000 2.392 158 I HA 0.671 4.847 4.170 0.011 0.000 0.295 158 I C 0.732 176.628 176.117 -0.368 0.000 0.985 158 I CA -0.293 60.766 61.300 -0.401 0.000 1.221 158 I CB 1.770 39.329 38.000 -0.735 0.000 1.366 158 I HN 0.723 nan 8.210 nan 0.000 0.467 159 G N 4.428 113.216 108.800 -0.020 0.000 2.513 159 G HA2 0.650 4.617 3.960 0.011 0.000 0.317 159 G HA3 0.650 4.617 3.960 0.011 0.000 0.317 159 G C -1.191 173.748 174.900 0.066 0.000 1.277 159 G CA -0.296 44.844 45.100 0.068 0.000 0.955 159 G HN 0.602 nan 8.290 nan 0.000 0.484 160 E N -0.229 120.042 120.200 0.119 0.000 2.308 160 E HA 0.539 4.896 4.350 0.011 0.000 0.275 160 E C -0.847 175.857 176.600 0.173 0.000 0.890 160 E CA -0.701 55.809 56.400 0.183 0.000 0.754 160 E CB 2.372 32.241 29.700 0.282 0.000 1.207 160 E HN 0.850 nan 8.360 nan 0.000 0.426 161 C N 0.661 120.059 119.300 0.164 0.000 3.321 161 C HA 0.612 5.078 4.460 0.011 0.000 0.329 161 C C -1.273 173.743 174.990 0.044 0.000 1.394 161 C CA -1.020 58.058 59.018 0.099 0.000 1.291 161 C CB 0.475 28.258 27.740 0.072 0.000 1.606 161 C HN 0.586 nan 8.230 nan 0.000 0.463 162 I N 2.572 123.118 120.570 -0.041 0.000 2.321 162 I HA 0.452 4.628 4.170 0.011 0.000 0.291 162 I C -0.315 175.646 176.117 -0.259 0.000 0.998 162 I CA -0.558 60.657 61.300 -0.141 0.000 1.227 162 I CB 1.191 39.116 38.000 -0.124 0.000 1.368 162 I HN 0.513 nan 8.210 nan 0.000 0.466 163 I N 5.113 125.355 120.570 -0.547 0.000 2.412 163 I HA 0.522 4.698 4.170 0.011 0.000 0.296 163 I C 0.451 176.164 176.117 -0.673 0.000 0.987 163 I CA -0.741 60.123 61.300 -0.726 0.000 1.180 163 I CB 1.622 38.837 38.000 -1.308 0.000 1.340 163 I HN 0.582 nan 8.210 nan 0.000 0.455 164 A N 6.651 129.231 122.820 -0.399 0.000 2.331 164 A HA 0.750 5.076 4.320 0.011 0.000 0.320 164 A C -1.131 176.431 177.584 -0.035 0.000 1.138 164 A CA -0.397 51.535 52.037 -0.174 0.000 0.790 164 A CB 0.502 19.444 19.000 -0.097 0.000 1.206 164 A HN 0.381 nan 8.150 nan 0.000 0.470 165 F N 1.958 122.085 119.950 0.296 0.000 2.410 165 F HA 0.365 4.897 4.527 0.008 0.000 0.349 165 F C 1.013 176.991 175.800 0.297 0.000 1.117 165 F CA -0.674 57.508 58.000 0.304 0.000 1.104 165 F CB 1.662 40.868 39.000 0.344 0.000 1.122 165 F HN 0.593 nan 8.300 nan 0.000 0.483 166 K N 4.328 124.970 120.400 0.403 0.000 2.276 166 K HA 0.576 4.903 4.320 0.011 0.000 0.283 166 K C -0.977 175.636 176.600 0.021 0.000 1.044 166 K CA -0.396 55.912 56.287 0.035 0.000 0.944 166 K CB 0.869 33.387 32.500 0.031 0.000 1.012 166 K HN 0.590 nan 8.250 nan 0.000 0.472 167 L N 2.673 123.850 121.223 -0.076 0.000 2.399 167 L HA 0.148 4.494 4.340 0.011 0.000 0.265 167 L C 1.921 178.760 176.870 -0.051 0.000 1.089 167 L CA -0.787 54.034 54.840 -0.031 0.000 0.802 167 L CB 1.188 43.240 42.059 -0.011 0.000 1.180 167 L HN 0.861 nan 8.230 nan 0.000 0.454 168 Q N 0.452 120.229 119.800 -0.039 0.000 2.242 168 Q HA -0.219 4.127 4.340 0.011 0.000 0.211 168 Q C 1.206 177.186 176.000 -0.032 0.000 0.992 168 Q CA 2.465 58.248 55.803 -0.034 0.000 0.889 168 Q CB 0.050 28.766 28.738 -0.036 0.000 0.913 168 Q HN 0.854 nan 8.270 nan 0.000 0.422 169 T N -1.469 113.065 114.554 -0.033 0.000 3.148 169 T HA 0.196 4.552 4.350 0.011 0.000 0.253 169 T C 1.089 175.771 174.700 -0.030 0.000 1.134 169 T CA 0.615 62.701 62.100 -0.024 0.000 1.051 169 T CB 0.223 69.084 68.868 -0.012 0.000 0.959 169 T HN 0.649 nan 8.240 nan 0.000 0.525 170 G N 1.662 110.424 108.800 -0.063 0.000 2.217 170 G HA2 -0.274 3.692 3.960 0.011 0.000 0.246 170 G HA3 -0.274 3.692 3.960 0.011 0.000 0.246 170 G C 0.273 175.089 174.900 -0.140 0.000 0.990 170 G CA 0.404 45.455 45.100 -0.081 0.000 0.627 170 G HN 0.679 nan 8.290 nan 0.000 0.522 171 K N 0.719 121.058 120.400 -0.103 0.000 2.118 171 K HA 0.645 4.972 4.320 0.011 0.000 0.240 171 K C 0.103 176.572 176.600 -0.218 0.000 1.035 171 K CA -0.432 55.823 56.287 -0.054 0.000 0.899 171 K CB 0.271 32.797 32.500 0.042 0.000 1.085 171 K HN 0.441 nan 8.250 nan 0.000 0.498 172 H N -0.768 118.384 119.070 0.137 0.000 2.731 172 H HA 0.485 5.046 4.556 0.008 0.000 0.368 172 H C -1.647 173.839 175.328 0.263 0.000 1.168 172 H CA -0.567 55.593 56.048 0.185 0.000 1.181 172 H CB 1.370 31.204 29.762 0.121 0.000 1.743 172 H HN 0.464 nan 8.280 nan 0.000 0.547 173 F N 1.965 122.090 119.950 0.293 0.000 2.536 173 F HA 0.441 4.972 4.527 0.008 0.000 0.322 173 F C -0.600 175.373 175.800 0.287 0.000 1.144 173 F CA -0.430 57.735 58.000 0.274 0.000 0.924 173 F CB 1.305 40.484 39.000 0.298 0.000 1.181 173 F HN 0.625 nan 8.300 nan 0.000 0.438 174 T N 2.656 117.056 114.554 -0.257 0.000 2.950 174 T HA 0.750 5.107 4.350 0.011 0.000 0.288 174 T C -1.142 173.482 174.700 -0.127 0.000 1.035 174 T CA -0.513 61.481 62.100 -0.176 0.000 1.028 174 T CB 1.934 70.708 68.868 -0.156 0.000 1.109 174 T HN 0.694 nan 8.240 nan 0.000 0.514 175 Y N -1.742 118.496 120.300 -0.104 0.000 2.588 175 Y HA 0.594 5.150 4.550 0.011 0.000 0.343 175 Y C -0.594 175.279 175.900 -0.045 0.000 1.065 175 Y CA -1.410 56.638 58.100 -0.088 0.000 1.038 175 Y CB 1.168 39.556 38.460 -0.119 0.000 1.297 175 Y HN 1.016 nan 8.280 nan 0.000 0.467 176 H N 4.432 123.537 119.070 0.058 0.000 2.604 176 H HA 0.486 5.048 4.556 0.011 0.000 0.306 176 H C -1.211 174.158 175.328 0.069 0.000 1.075 176 H CA -0.806 55.252 56.048 0.017 0.000 1.357 176 H CB 0.992 30.748 29.762 -0.011 0.000 1.426 176 H HN 0.859 nan 8.280 nan 0.000 0.470 177 M N 6.296 126.040 119.600 0.240 0.000 2.181 177 M HA 0.306 4.793 4.480 0.011 0.000 0.323 177 M C -1.264 175.021 176.300 -0.025 0.000 1.004 177 M CA -0.736 54.599 55.300 0.059 0.000 0.941 177 M CB 0.954 33.652 32.600 0.162 0.000 1.579 177 M HN 0.602 nan 8.290 nan 0.000 0.427 178 R N 3.062 123.454 120.500 -0.181 0.000 2.439 178 R HA 0.559 4.905 4.340 0.011 0.000 0.310 178 R C -1.577 174.633 176.300 -0.151 0.000 0.955 178 R CA -0.258 55.763 56.100 -0.132 0.000 0.853 178 R CB 1.795 31.986 30.300 -0.182 0.000 1.171 178 R HN 0.695 nan 8.270 nan 0.000 0.449 179 T N 3.377 117.833 114.554 -0.163 0.000 2.812 179 T HA 0.198 4.554 4.350 0.011 0.000 0.282 179 T C -1.116 173.391 174.700 -0.322 0.000 0.990 179 T CA -0.509 61.392 62.100 -0.330 0.000 0.960 179 T CB 1.707 70.222 68.868 -0.588 0.000 0.948 179 T HN 0.341 nan 8.240 nan 0.000 0.438 180 V N 5.685 125.443 119.914 -0.259 0.000 2.350 180 V HA 0.549 4.676 4.120 0.011 0.000 0.276 180 V C -1.501 174.527 176.094 -0.110 0.000 1.028 180 V CA -0.531 61.684 62.300 -0.142 0.000 0.860 180 V CB -0.021 31.763 31.823 -0.066 0.000 0.990 180 V HN 0.797 nan 8.190 nan 0.000 0.453 181 Y N 5.069 125.429 120.300 0.099 0.000 2.334 181 Y HA 0.601 5.158 4.550 0.010 0.000 0.328 181 Y C 0.512 176.562 175.900 0.250 0.000 1.130 181 Y CA -0.561 57.703 58.100 0.274 0.000 1.163 181 Y CB 1.528 40.177 38.460 0.316 0.000 1.207 181 Y HN 0.428 nan 8.280 nan 0.000 0.471 182 K N 1.733 122.430 120.400 0.496 0.000 2.579 182 K HA 0.276 4.602 4.320 0.011 0.000 0.250 182 K C -0.718 176.074 176.600 0.320 0.000 0.952 182 K CA -0.541 55.966 56.287 0.368 0.000 0.857 182 K CB 1.862 34.481 32.500 0.198 0.000 1.123 182 K HN 0.654 nan 8.250 nan 0.000 0.433 183 S N 2.167 117.963 115.700 0.159 0.000 2.537 183 S HA 0.028 4.504 4.470 0.011 0.000 0.286 183 S C 1.006 175.581 174.600 -0.043 0.000 1.299 183 S CA 0.188 58.306 58.200 -0.138 0.000 1.067 183 S CB 0.500 63.368 63.200 -0.552 0.000 0.864 183 S HN 0.517 nan 8.310 nan 0.000 0.494 184 K N 2.826 123.192 120.400 -0.057 0.000 2.057 184 K HA -0.016 4.310 4.320 0.011 0.000 0.206 184 K C 0.802 177.372 176.600 -0.051 0.000 1.050 184 K CA 0.961 57.223 56.287 -0.043 0.000 0.935 184 K CB 0.035 32.502 32.500 -0.055 0.000 0.715 184 K HN 0.512 nan 8.250 nan 0.000 0.439 185 K N 1.581 121.931 120.400 -0.083 0.000 2.164 185 K HA 0.235 4.562 4.320 0.011 0.000 0.258 185 K C -2.734 173.812 176.600 -0.090 0.000 0.951 185 K CA -2.386 53.859 56.287 -0.070 0.000 0.844 185 K CB 1.299 33.760 32.500 -0.064 0.000 1.099 185 K HN -0.307 nan 8.250 nan 0.000 0.435 186 P HA -0.177 nan 4.420 nan 0.000 0.264 186 P C -1.085 176.161 177.300 -0.090 0.000 1.173 186 P CA -0.156 62.913 63.100 -0.053 0.000 0.761 186 P CB 0.526 32.208 31.700 -0.029 0.000 0.794 187 V N 2.880 122.739 119.914 -0.091 0.000 2.409 187 V HA 0.162 4.289 4.120 0.011 0.000 0.291 187 V C 0.820 176.890 176.094 -0.040 0.000 1.020 187 V CA -0.382 61.849 62.300 -0.116 0.000 0.848 187 V CB 1.270 32.955 31.823 -0.230 0.000 0.990 187 V HN 0.429 nan 8.190 nan 0.000 0.430 188 E N 3.807 123.982 120.200 -0.042 0.000 2.047 188 E HA -0.020 4.337 4.350 0.011 0.000 0.191 188 E C 0.912 177.506 176.600 -0.009 0.000 0.987 188 E CA 1.507 57.895 56.400 -0.021 0.000 0.799 188 E CB -0.468 29.218 29.700 -0.022 0.000 0.752 188 E HN 0.858 nan 8.360 nan 0.000 0.449 189 T N -0.667 113.878 114.554 -0.015 0.000 2.772 189 T HA 0.542 4.898 4.350 0.011 0.000 0.288 189 T C 0.027 174.727 174.700 0.001 0.000 0.994 189 T CA -0.979 61.117 62.100 -0.007 0.000 0.951 189 T CB 0.752 69.611 68.868 -0.015 0.000 0.933 189 T HN -0.183 nan 8.240 nan 0.000 0.447 190 M N 4.144 123.753 119.600 0.015 0.000 2.277 190 M HA 0.430 4.916 4.480 0.011 0.000 0.350 190 M C -2.367 173.935 176.300 0.004 0.000 1.180 190 M CA -2.888 52.422 55.300 0.017 0.000 1.103 190 M CB 0.640 33.248 32.600 0.014 0.000 1.577 190 M HN 0.438 nan 8.290 nan 0.000 0.459 191 P HA 0.385 nan 4.420 nan 0.000 0.274 191 P C -0.586 176.772 177.300 0.096 0.000 1.237 191 P CA -0.490 62.617 63.100 0.011 0.000 0.793 191 P CB 0.569 32.264 31.700 -0.008 0.000 0.977 192 L N 0.772 122.083 121.223 0.146 0.000 2.439 192 L HA 0.298 4.644 4.340 0.011 0.000 0.259 192 L C 0.762 177.860 176.870 0.380 0.000 1.129 192 L CA -0.985 53.994 54.840 0.232 0.000 0.803 192 L CB 0.051 42.243 42.059 0.223 0.000 1.161 192 L HN 0.375 nan 8.230 nan 0.000 0.462 193 Y N 3.198 123.622 120.300 0.207 0.000 2.969 193 Y HA -0.082 4.474 4.550 0.010 0.000 0.339 193 Y C 0.279 176.304 175.900 0.208 0.000 1.272 193 Y CA 0.433 58.621 58.100 0.148 0.000 1.577 193 Y CB -0.074 38.389 38.460 0.005 0.000 1.234 193 Y HN 0.534 nan 8.280 nan 0.000 0.590 194 H N 3.702 122.386 119.070 -0.643 0.000 2.883 194 H HA 0.423 4.985 4.556 0.011 0.000 0.277 194 H C -2.064 172.730 175.328 -0.891 0.000 1.451 194 H CA -1.390 54.302 56.048 -0.594 0.000 1.157 194 H CB 0.482 29.981 29.762 -0.439 0.000 1.851 194 H HN 0.535 nan 8.280 nan 0.000 0.566 195 F N -0.021 119.812 119.950 -0.195 0.000 2.546 195 F HA 0.600 5.134 4.527 0.012 0.000 0.320 195 F C 0.101 175.818 175.800 -0.138 0.000 1.076 195 F CA -0.896 57.007 58.000 -0.162 0.000 0.928 195 F CB 2.198 41.232 39.000 0.057 0.000 1.189 195 F HN 0.266 nan 8.300 nan 0.000 0.465 196 I N 2.021 122.600 120.570 0.015 0.000 2.382 196 I HA 0.228 4.405 4.170 0.011 0.000 0.286 196 I C -0.558 175.407 176.117 -0.254 0.000 1.002 196 I CA -0.553 60.635 61.300 -0.186 0.000 1.135 196 I CB 1.656 39.477 38.000 -0.297 0.000 1.288 196 I HN 0.561 nan 8.210 nan 0.000 0.448 197 Q N 6.196 125.805 119.800 -0.319 0.000 2.288 197 Q HA 0.271 4.617 4.340 0.011 0.000 0.258 197 Q C -1.069 174.639 176.000 -0.487 0.000 0.957 197 Q CA -0.291 55.204 55.803 -0.513 0.000 0.919 197 Q CB 0.777 29.178 28.738 -0.561 0.000 1.185 197 Q HN 0.549 nan 8.270 nan 0.000 0.408 198 H N 3.378 122.298 119.070 -0.251 0.000 2.621 198 H HA 0.505 5.067 4.556 0.010 0.000 0.360 198 H C -0.756 174.502 175.328 -0.116 0.000 1.163 198 H CA -0.723 55.245 56.048 -0.133 0.000 1.194 198 H CB 1.775 31.487 29.762 -0.082 0.000 1.649 198 H HN 0.525 nan 8.280 nan 0.000 0.532 199 R N 2.615 123.167 120.500 0.086 0.000 2.531 199 R HA 0.299 4.646 4.340 0.011 0.000 0.293 199 R C -1.921 174.452 176.300 0.121 0.000 1.124 199 R CA -0.530 55.615 56.100 0.074 0.000 0.945 199 R CB 1.195 31.519 30.300 0.040 0.000 1.195 199 R HN 0.558 nan 8.270 nan 0.000 0.433 200 L N 5.486 126.784 121.223 0.125 0.000 2.356 200 L HA 0.690 5.036 4.340 0.011 0.000 0.277 200 L C -1.514 175.451 176.870 0.158 0.000 0.996 200 L CA -0.758 54.172 54.840 0.149 0.000 0.822 200 L CB 1.873 44.020 42.059 0.147 0.000 1.256 200 L HN 0.463 nan 8.230 nan 0.000 0.413 201 V N 4.395 124.406 119.914 0.163 0.000 2.971 201 V HA 0.491 4.618 4.120 0.011 0.000 0.309 201 V C -0.981 175.189 176.094 0.126 0.000 1.130 201 V CA -0.813 61.569 62.300 0.137 0.000 0.964 201 V CB 2.533 34.416 31.823 0.099 0.000 1.029 201 V HN 0.747 nan 8.190 nan 0.000 0.427 202 K N 2.747 123.203 120.400 0.094 0.000 2.349 202 K HA 0.347 4.673 4.320 0.011 0.000 0.289 202 K C 0.916 177.523 176.600 0.013 0.000 1.064 202 K CA 0.714 57.022 56.287 0.035 0.000 0.947 202 K CB 0.929 33.418 32.500 -0.019 0.000 1.007 202 K HN 0.884 nan 8.250 nan 0.000 0.478 203 T N -0.384 114.176 114.554 0.009 0.000 3.145 203 T HA 0.177 4.534 4.350 0.011 0.000 0.255 203 T C 0.120 174.805 174.700 -0.026 0.000 1.039 203 T CA -0.497 61.599 62.100 -0.006 0.000 0.928 203 T CB -0.247 68.621 68.868 0.000 0.000 1.029 203 T HN 0.423 nan 8.240 nan 0.000 0.554 204 N N 0.013 118.687 118.700 -0.044 0.000 4.251 204 N HA 0.158 4.905 4.740 0.011 0.000 0.189 204 N C -1.254 174.204 175.510 -0.086 0.000 1.037 204 N CA -0.304 52.714 53.050 -0.054 0.000 1.139 204 N CB 1.269 39.729 38.487 -0.045 0.000 1.614 204 N HN -0.008 nan 8.380 nan 0.000 0.802 212 V N 2.796 122.660 119.914 -0.083 0.000 2.481 212 V HA 0.553 4.679 4.120 0.011 0.000 0.286 212 V C -0.214 175.788 176.094 -0.154 0.000 1.042 212 V CA -0.902 61.247 62.300 -0.252 0.000 0.928 212 V CB 1.938 33.331 31.823 -0.718 0.000 0.986 212 V HN 0.248 nan 8.190 nan 0.000 0.462 213 V N 6.561 126.408 119.914 -0.113 0.000 2.370 213 V HA 0.544 4.670 4.120 0.011 0.000 0.283 213 V C -0.088 175.993 176.094 -0.021 0.000 1.023 213 V CA -0.244 62.024 62.300 -0.054 0.000 0.857 213 V CB 1.514 33.320 31.823 -0.029 0.000 0.985 213 V HN 1.062 nan 8.190 nan 0.000 0.443 214 Q N 4.818 124.634 119.800 0.026 0.000 2.301 214 Q HA 0.580 4.927 4.340 0.011 0.000 0.267 214 Q C -1.311 174.757 176.000 0.113 0.000 1.035 214 Q CA -0.826 55.031 55.803 0.091 0.000 0.856 214 Q CB 2.364 31.195 28.738 0.156 0.000 1.337 214 Q HN 0.892 nan 8.270 nan 0.000 0.450 215 H N -0.265 118.828 119.070 0.038 0.000 2.622 215 H HA 0.432 4.994 4.556 0.011 0.000 0.363 215 H C -1.654 173.703 175.328 0.047 0.000 1.151 215 H CA -0.573 55.489 56.048 0.023 0.000 1.184 215 H CB 2.058 31.826 29.762 0.011 0.000 1.643 215 H HN 0.773 nan 8.280 nan 0.000 0.531 216 E N 3.122 123.190 120.200 -0.220 0.000 2.275 216 E HA 0.299 4.655 4.350 0.011 0.000 0.270 216 E C -1.357 175.194 176.600 -0.081 0.000 0.882 216 E CA -0.854 55.532 56.400 -0.022 0.000 0.758 216 E CB 1.714 31.436 29.700 0.037 0.000 1.195 216 E HN 0.651 nan 8.360 nan 0.000 0.419 217 T N 2.060 116.654 114.554 0.068 0.000 2.779 217 T HA 0.647 5.003 4.350 0.011 0.000 0.280 217 T C -0.947 173.748 174.700 -0.009 0.000 0.987 217 T CA -0.488 61.638 62.100 0.044 0.000 0.966 217 T CB 1.295 70.223 68.868 0.101 0.000 0.933 217 T HN 0.476 nan 8.240 nan 0.000 0.442 218 A N 4.216 127.006 122.820 -0.051 0.000 2.332 218 A HA 0.792 5.118 4.320 0.011 0.000 0.300 218 A C -0.673 176.798 177.584 -0.188 0.000 1.153 218 A CA -0.644 51.280 52.037 -0.188 0.000 0.764 218 A CB 0.394 19.304 19.000 -0.150 0.000 1.174 218 A HN 0.857 nan 8.150 nan 0.000 0.467 219 I N 2.420 122.843 120.570 -0.244 0.000 2.447 219 I HA 0.515 4.691 4.170 0.011 0.000 0.287 219 I C 0.551 176.520 176.117 -0.247 0.000 1.023 219 I CA -0.515 60.667 61.300 -0.196 0.000 1.083 219 I CB 2.032 39.961 38.000 -0.118 0.000 1.245 219 I HN 0.696 nan 8.210 nan 0.000 0.434 220 A N 5.219 127.825 122.820 -0.357 0.000 2.354 220 A HA 0.908 5.235 4.320 0.011 0.000 0.269 220 A C -0.094 177.367 177.584 -0.205 0.000 1.109 220 A CA -0.074 51.727 52.037 -0.394 0.000 0.800 220 A CB 0.742 19.114 19.000 -1.046 0.000 1.045 220 A HN 0.938 nan 8.150 nan 0.000 0.489 221 A N 1.709 124.492 122.820 -0.063 0.000 2.599 221 A HA 0.600 4.927 4.320 0.011 0.000 0.294 221 A C -0.735 176.906 177.584 0.096 0.000 1.055 221 A CA -0.773 51.263 52.037 -0.001 0.000 0.683 221 A CB 0.460 19.498 19.000 0.064 0.000 1.278 221 A HN 0.898 nan 8.150 nan 0.000 0.412 222 H N 0.476 119.668 119.070 0.204 0.000 2.597 222 H HA 0.360 4.923 4.556 0.010 0.000 0.370 222 H C 1.170 176.686 175.328 0.314 0.000 1.281 222 H CA 0.893 57.107 56.048 0.276 0.000 1.422 222 H CB 1.276 31.149 29.762 0.185 0.000 1.524 222 H HN 0.750 nan 8.280 nan 0.000 0.607 223 S N 0.216 116.249 115.700 0.555 0.000 2.573 223 S HA -0.082 4.394 4.470 0.011 0.000 0.297 223 S C 1.161 175.864 174.600 0.171 0.000 1.280 223 S CA 0.381 58.765 58.200 0.307 0.000 1.061 223 S CB 0.083 63.465 63.200 0.304 0.000 0.812 223 S HN 0.799 nan 8.310 nan 0.000 0.500 224 T N 3.145 117.743 114.554 0.073 0.000 3.206 224 T HA 0.343 4.699 4.350 0.011 0.000 0.253 224 T C 0.412 175.128 174.700 0.026 0.000 1.042 224 T CA -0.270 61.862 62.100 0.053 0.000 0.931 224 T CB -0.549 68.339 68.868 0.033 0.000 1.029 224 T HN 0.524 nan 8.240 nan 0.000 0.564 225 I N 2.236 122.820 120.570 0.024 0.000 2.342 225 I HA 0.306 4.483 4.170 0.011 0.000 0.291 225 I C 0.756 176.885 176.117 0.020 0.000 1.010 225 I CA -0.934 60.372 61.300 0.010 0.000 1.308 225 I CB 1.198 39.196 38.000 -0.003 0.000 1.400 225 I HN 0.137 nan 8.210 nan 0.000 0.488 226 K N 0.000 120.407 120.400 0.012 0.000 2.780 226 K HA 0.000 4.326 4.320 0.011 0.000 0.191 226 K CA 0.000 56.294 56.287 0.011 0.000 0.838 226 K CB 0.000 32.504 32.500 0.006 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543