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 3gte_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR L 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.296 177.584 -0.481 0.000 1.274 2 A CA 0.000 51.808 52.037 -0.382 0.000 0.836 2 A CB 0.000 18.617 19.000 -0.639 0.000 0.831 3 T N 1.472 115.674 114.554 -0.587 0.000 2.770 3 T HA 0.650 5.001 4.350 0.002 0.000 0.297 3 T C -0.966 173.472 174.700 -0.436 0.000 0.997 3 T CA 0.390 62.272 62.100 -0.363 0.000 0.949 3 T CB -0.593 68.175 68.868 -0.167 0.000 0.941 3 T HN 0.364 nan 8.240 nan 0.000 0.457 4 F N 0.802 120.773 119.950 0.034 0.000 2.620 4 F HA 0.589 5.117 4.527 0.002 0.000 0.320 4 F C -0.124 175.703 175.800 0.046 0.000 1.069 4 F CA -1.465 56.549 58.000 0.023 0.000 0.953 4 F CB 1.748 40.702 39.000 -0.076 0.000 1.322 4 F HN 0.064 nan 8.300 nan 0.000 0.479 5 V N 2.852 122.953 119.914 0.312 0.000 2.270 5 V HA 0.272 4.393 4.120 0.002 0.000 0.263 5 V C 0.701 176.887 176.094 0.155 0.000 1.066 5 V CA -0.351 62.075 62.300 0.209 0.000 0.857 5 V CB 0.684 32.650 31.823 0.238 0.000 1.099 5 V HN 0.732 nan 8.190 nan 0.000 0.476 6 R N 1.941 122.471 120.500 0.049 0.000 2.119 6 R HA 0.047 4.388 4.340 0.002 0.000 0.222 6 R C 0.360 176.454 176.300 -0.342 0.000 1.088 6 R CA 0.527 56.579 56.100 -0.080 0.000 0.984 6 R CB 0.096 30.370 30.300 -0.044 0.000 0.884 6 R HN 0.541 nan 8.270 nan 0.000 0.447 7 N N 1.343 119.857 118.700 -0.310 0.000 3.050 7 N HA 0.231 4.972 4.740 0.002 0.000 0.289 7 N C -0.907 174.052 175.510 -0.919 0.000 1.209 7 N CA 0.241 52.941 53.050 -0.583 0.000 1.154 7 N CB 1.121 39.601 38.487 -0.012 0.000 1.444 7 N HN 0.209 nan 8.380 nan 0.000 0.529 8 A N 0.396 122.272 122.820 -1.572 0.000 2.567 8 A HA 0.459 4.780 4.320 0.002 0.000 0.291 8 A C -1.817 175.265 177.584 -0.837 0.000 1.048 8 A CA -0.919 50.523 52.037 -0.992 0.000 0.661 8 A CB 0.569 19.273 19.000 -0.494 0.000 1.288 8 A HN 0.326 nan 8.150 nan 0.000 0.424 9 W N 0.343 121.525 121.300 -0.197 0.000 2.316 9 W HA 0.629 5.290 4.660 0.001 0.000 0.311 9 W C -0.629 175.913 176.519 0.039 0.000 1.217 9 W CA 0.683 58.092 57.345 0.106 0.000 1.199 9 W CB 0.748 30.281 29.460 0.121 0.000 1.202 9 W HN 0.580 nan 8.180 nan 0.000 0.528 10 Y N 1.077 121.686 120.300 0.515 0.000 2.536 10 Y HA 0.486 5.036 4.550 0.001 0.000 0.347 10 Y C -0.019 175.937 175.900 0.094 0.000 1.000 10 Y CA -1.438 56.834 58.100 0.286 0.000 1.051 10 Y CB 1.230 39.716 38.460 0.042 0.000 1.259 10 Y HN -0.072 nan 8.280 nan 0.000 0.468 11 V N 2.614 122.422 119.914 -0.177 0.000 2.488 11 V HA 0.272 4.393 4.120 0.002 0.000 0.277 11 V C 0.542 176.344 176.094 -0.488 0.000 1.046 11 V CA 0.501 62.363 62.300 -0.731 0.000 0.986 11 V CB 0.885 32.011 31.823 -1.163 0.000 0.989 11 V HN 1.047 nan 8.190 nan 0.000 0.475 12 A N 3.992 126.531 122.820 -0.469 0.000 2.140 12 A HA 0.819 5.140 4.320 0.002 0.000 0.209 12 A C 0.797 178.166 177.584 -0.357 0.000 1.181 12 A CA 0.753 52.613 52.037 -0.294 0.000 0.824 12 A CB 0.271 19.161 19.000 -0.183 0.000 0.879 12 A HN 1.329 nan 8.150 nan 0.000 0.480 13 A N -1.407 121.041 122.820 -0.620 0.000 2.544 13 A HA 0.572 4.893 4.320 0.002 0.000 0.291 13 A C -1.471 175.825 177.584 -0.481 0.000 1.055 13 A CA -0.608 51.177 52.037 -0.419 0.000 0.651 13 A CB -0.036 18.836 19.000 -0.214 0.000 1.296 13 A HN 0.245 nan 8.150 nan 0.000 0.431 14 L N 0.774 121.858 121.223 -0.232 0.000 2.357 14 L HA 0.369 4.710 4.340 0.002 0.000 0.273 14 L C -1.572 175.206 176.870 -0.154 0.000 1.080 14 L CA -2.007 52.713 54.840 -0.201 0.000 0.803 14 L CB 1.527 43.534 42.059 -0.087 0.000 1.174 14 L HN 0.519 nan 8.230 nan 0.000 0.443 15 P HA -0.241 nan 4.420 nan 0.000 0.216 15 P C 1.151 178.408 177.300 -0.072 0.000 1.154 15 P CA 1.248 64.289 63.100 -0.098 0.000 0.865 15 P CB 0.058 31.710 31.700 -0.080 0.000 0.789 16 E N 0.443 120.604 120.200 -0.065 0.000 2.333 16 E HA -0.211 4.140 4.350 0.002 0.000 0.198 16 E C 1.366 177.938 176.600 -0.047 0.000 1.007 16 E CA 1.218 57.589 56.400 -0.047 0.000 0.845 16 E CB -0.917 28.758 29.700 -0.041 0.000 0.766 16 E HN 0.425 nan 8.360 nan 0.000 0.507 17 E N 0.665 120.828 120.200 -0.063 0.000 2.358 17 E HA 0.096 4.447 4.350 0.002 0.000 0.195 17 E C 0.591 177.156 176.600 -0.059 0.000 1.010 17 E CA 0.175 56.534 56.400 -0.069 0.000 0.856 17 E CB 0.140 29.779 29.700 -0.102 0.000 0.795 17 E HN 0.275 nan 8.360 nan 0.000 0.504 18 L N 0.631 121.823 121.223 -0.051 0.000 2.344 18 L HA 0.353 4.694 4.340 0.002 0.000 0.272 18 L C 0.391 177.258 176.870 -0.004 0.000 1.035 18 L CA -0.567 54.257 54.840 -0.027 0.000 0.807 18 L CB 1.521 43.557 42.059 -0.038 0.000 1.237 18 L HN 0.009 nan 8.230 nan 0.000 0.442 19 S N -0.380 115.337 115.700 0.027 0.000 2.815 19 S HA 0.225 4.696 4.470 0.002 0.000 0.296 19 S C 0.213 174.861 174.600 0.080 0.000 1.224 19 S CA -0.852 57.370 58.200 0.037 0.000 0.938 19 S CB 1.165 64.375 63.200 0.018 0.000 1.285 19 S HN 0.598 nan 8.310 nan 0.000 0.549 20 E N 0.535 120.773 120.200 0.063 0.000 2.427 20 E HA 0.038 4.389 4.350 0.002 0.000 0.196 20 E C 0.228 176.851 176.600 0.039 0.000 1.028 20 E CA 0.400 56.843 56.400 0.072 0.000 0.864 20 E CB 0.031 29.754 29.700 0.038 0.000 0.813 20 E HN 0.338 nan 8.360 nan 0.000 0.514 21 K N 2.386 122.804 120.400 0.030 0.000 2.267 21 K HA 0.187 4.508 4.320 0.002 0.000 0.282 21 K C -2.656 173.960 176.600 0.027 0.000 1.078 21 K CA -2.245 54.047 56.287 0.009 0.000 0.903 21 K CB 0.839 33.340 32.500 0.002 0.000 1.111 21 K HN -0.264 nan 8.250 nan 0.000 0.475 22 P HA -0.090 nan 4.420 nan 0.000 0.266 22 P C -1.122 176.194 177.300 0.026 0.000 1.195 22 P CA -0.269 62.861 63.100 0.049 0.000 0.768 22 P CB 0.445 32.136 31.700 -0.014 0.000 0.838 23 L N 3.122 124.364 121.223 0.032 0.000 2.313 23 L HA 0.686 5.027 4.340 0.002 0.000 0.283 23 L C 0.057 176.913 176.870 -0.023 0.000 1.013 23 L CA -0.166 54.663 54.840 -0.019 0.000 0.816 23 L CB 1.073 43.100 42.059 -0.054 0.000 1.236 23 L HN 0.419 nan 8.230 nan 0.000 0.419 24 G N 4.258 113.038 108.800 -0.034 0.000 2.319 24 G HA2 0.618 4.579 3.960 0.002 0.000 0.308 24 G HA3 0.618 4.579 3.960 0.002 0.000 0.308 24 G C -0.925 173.943 174.900 -0.054 0.000 1.117 24 G CA -0.515 44.566 45.100 -0.033 0.000 0.903 24 G HN 0.746 nan 8.290 nan 0.000 0.436 25 R N 1.030 121.491 120.500 -0.066 0.000 2.626 25 R HA 0.535 4.876 4.340 0.002 0.000 0.274 25 R C -0.797 175.478 176.300 -0.042 0.000 1.031 25 R CA -0.480 55.578 56.100 -0.070 0.000 0.898 25 R CB 1.712 31.897 30.300 -0.191 0.000 1.222 25 R HN 0.462 nan 8.270 nan 0.000 0.455 26 T N 4.799 119.393 114.554 0.067 0.000 2.767 26 T HA 0.511 4.862 4.350 0.002 0.000 0.288 26 T C -0.504 174.249 174.700 0.087 0.000 0.963 26 T CA -0.347 61.777 62.100 0.040 0.000 1.019 26 T CB 0.555 69.448 68.868 0.042 0.000 0.923 26 T HN 0.225 nan 8.240 nan 0.000 0.468 27 I N 4.432 124.939 120.570 -0.105 0.000 2.466 27 I HA 0.303 4.474 4.170 0.002 0.000 0.289 27 I C 0.512 176.387 176.117 -0.404 0.000 1.026 27 I CA -0.914 60.257 61.300 -0.215 0.000 1.078 27 I CB 1.545 39.387 38.000 -0.263 0.000 1.249 27 I HN 0.714 nan 8.210 nan 0.000 0.429 28 L N 6.592 127.412 121.223 -0.671 0.000 3.739 28 L HA -0.259 4.082 4.340 0.002 0.000 0.442 28 L C 0.057 176.627 176.870 -0.500 0.000 1.241 28 L CA 0.432 54.610 54.840 -1.103 0.000 0.819 28 L CB -1.588 39.903 42.059 -0.946 0.000 1.679 28 L HN 0.777 nan 8.230 nan 0.000 0.889 29 D N -1.302 118.952 120.400 -0.243 0.000 3.012 29 D HA -0.143 4.498 4.640 0.002 0.000 0.222 29 D C 0.502 176.778 176.300 -0.040 0.000 1.167 29 D CA 1.790 55.779 54.000 -0.019 0.000 0.854 29 D CB -0.649 40.245 40.800 0.157 0.000 1.107 29 D HN 0.603 nan 8.370 nan 0.000 0.421 30 T N 1.510 115.999 114.554 -0.108 0.000 2.791 30 T HA 0.418 4.769 4.350 0.002 0.000 0.288 30 T C -2.398 172.232 174.700 -0.118 0.000 0.999 30 T CA -1.208 60.837 62.100 -0.092 0.000 0.952 30 T CB 2.757 71.548 68.868 -0.129 0.000 0.938 30 T HN -0.093 nan 8.240 nan 0.000 0.444 31 P HA 0.358 nan 4.420 nan 0.000 0.276 31 P C -0.922 176.329 177.300 -0.082 0.000 1.243 31 P CA -0.384 62.681 63.100 -0.058 0.000 0.768 31 P CB 0.841 32.528 31.700 -0.023 0.000 0.856 32 L N 2.417 123.575 121.223 -0.108 0.000 2.341 32 L HA 0.780 5.121 4.340 0.002 0.000 0.267 32 L C 0.258 177.105 176.870 -0.038 0.000 1.009 32 L CA -1.214 53.557 54.840 -0.115 0.000 0.819 32 L CB 2.149 44.069 42.059 -0.232 0.000 1.323 32 L HN 0.289 nan 8.230 nan 0.000 0.425 33 A N 3.208 126.042 122.820 0.023 0.000 2.285 33 A HA 0.763 5.084 4.320 0.002 0.000 0.310 33 A C -0.849 176.827 177.584 0.152 0.000 1.266 33 A CA -0.374 51.715 52.037 0.086 0.000 0.832 33 A CB 0.389 19.456 19.000 0.112 0.000 1.163 33 A HN 0.603 nan 8.150 nan 0.000 0.499 34 L N 3.638 124.927 121.223 0.111 0.000 2.296 34 L HA 0.761 5.102 4.340 0.002 0.000 0.286 34 L C -0.526 176.453 176.870 0.182 0.000 1.023 34 L CA -0.789 54.095 54.840 0.072 0.000 0.812 34 L CB 1.026 43.065 42.059 -0.033 0.000 1.223 34 L HN 0.840 nan 8.230 nan 0.000 0.421 35 Y N 0.770 121.069 120.300 -0.002 0.000 2.656 35 Y HA 0.632 5.183 4.550 0.001 0.000 0.334 35 Y C -1.161 174.744 175.900 0.009 0.000 1.179 35 Y CA -1.425 56.676 58.100 0.002 0.000 1.050 35 Y CB 1.441 39.911 38.460 0.017 0.000 1.308 35 Y HN 0.475 nan 8.280 nan 0.000 0.456 36 R N 2.391 122.956 120.500 0.109 0.000 2.338 36 R HA 0.411 4.752 4.340 0.002 0.000 0.317 36 R C -0.957 175.421 176.300 0.130 0.000 0.968 36 R CA -0.435 55.678 56.100 0.023 0.000 0.849 36 R CB 1.260 31.571 30.300 0.018 0.000 1.128 36 R HN 0.943 nan 8.270 nan 0.000 0.448 37 Q N 4.206 124.049 119.800 0.072 0.000 2.396 37 Q HA 0.126 4.467 4.340 0.002 0.000 0.221 37 Q C -1.739 174.300 176.000 0.066 0.000 1.025 37 Q CA -1.715 54.165 55.803 0.128 0.000 0.946 37 Q CB 0.608 29.403 28.738 0.095 0.000 1.224 37 Q HN 0.465 nan 8.270 nan 0.000 0.539 38 P HA -0.205 nan 4.420 nan 0.000 0.216 38 P C 0.276 177.582 177.300 0.010 0.000 1.150 38 P CA 1.515 64.624 63.100 0.015 0.000 0.843 38 P CB 0.052 31.746 31.700 -0.011 0.000 0.787 39 D N -1.927 118.480 120.400 0.011 0.000 2.336 39 D HA 0.057 4.698 4.640 0.002 0.000 0.229 39 D C 1.402 177.705 176.300 0.005 0.000 1.061 39 D CA 0.646 54.650 54.000 0.007 0.000 0.875 39 D CB -1.022 39.783 40.800 0.009 0.000 0.904 39 D HN 0.246 nan 8.370 nan 0.000 0.525 40 G N -0.609 108.195 108.800 0.007 0.000 2.199 40 G HA2 -0.274 3.687 3.960 0.002 0.000 0.254 40 G HA3 -0.274 3.687 3.960 0.002 0.000 0.254 40 G C 0.211 175.105 174.900 -0.011 0.000 0.982 40 G CA 0.225 45.325 45.100 -0.001 0.000 0.632 40 G HN 0.401 nan 8.290 nan 0.000 0.529 41 V N 1.571 121.478 119.914 -0.012 0.000 2.530 41 V HA 0.447 4.568 4.120 0.002 0.000 0.282 41 V C 1.186 177.240 176.094 -0.067 0.000 1.048 41 V CA -0.521 61.763 62.300 -0.026 0.000 0.997 41 V CB 1.648 33.464 31.823 -0.013 0.000 0.987 41 V HN 0.247 nan 8.190 nan 0.000 0.477 42 V N 4.686 124.552 119.914 -0.080 0.000 2.614 42 V HA 0.602 4.723 4.120 0.002 0.000 0.291 42 V C 0.593 176.570 176.094 -0.195 0.000 1.049 42 V CA 0.072 62.287 62.300 -0.142 0.000 1.038 42 V CB 1.234 33.001 31.823 -0.092 0.000 0.980 42 V HN 1.052 nan 8.190 nan 0.000 0.481 43 A N 4.079 126.654 122.820 -0.408 0.000 2.374 43 A HA 0.946 5.267 4.320 0.002 0.000 0.317 43 A C -0.310 177.101 177.584 -0.289 0.000 1.094 43 A CA -0.370 51.428 52.037 -0.399 0.000 0.765 43 A CB 1.811 20.409 19.000 -0.670 0.000 1.268 43 A HN 1.380 nan 8.150 nan 0.000 0.438 44 A N 2.128 124.919 122.820 -0.049 0.000 2.457 44 A HA 0.647 4.968 4.320 0.002 0.000 0.283 44 A C -0.897 176.816 177.584 0.214 0.000 1.166 44 A CA -0.245 51.828 52.037 0.059 0.000 0.740 44 A CB 0.227 19.266 19.000 0.065 0.000 1.181 44 A HN 0.753 nan 8.150 nan 0.000 0.446 45 L N 1.780 123.129 121.223 0.211 0.000 2.322 45 L HA 0.551 4.892 4.340 0.002 0.000 0.269 45 L C -0.174 176.837 176.870 0.235 0.000 1.012 45 L CA -1.264 53.721 54.840 0.242 0.000 0.815 45 L CB 1.640 43.794 42.059 0.157 0.000 1.295 45 L HN 0.663 nan 8.230 nan 0.000 0.438 46 L N 1.369 122.769 121.223 0.295 0.000 2.462 46 L HA 0.036 4.377 4.340 0.002 0.000 0.272 46 L C 0.519 177.437 176.870 0.081 0.000 1.166 46 L CA 0.412 55.403 54.840 0.251 0.000 0.880 46 L CB 0.087 42.281 42.059 0.226 0.000 1.142 46 L HN 0.484 nan 8.230 nan 0.000 0.473 47 D N 5.732 126.160 120.400 0.047 0.000 2.977 47 D HA 0.151 4.792 4.640 0.002 0.000 0.241 47 D C -0.584 175.735 176.300 0.032 0.000 1.206 47 D CA 0.460 54.475 54.000 0.025 0.000 0.902 47 D CB -0.665 40.141 40.800 0.010 0.000 1.131 47 D HN 0.457 nan 8.370 nan 0.000 0.447 48 I N 0.820 121.412 120.570 0.036 0.000 2.531 48 I HA 0.086 4.256 4.170 0.002 0.000 0.283 48 I C -0.162 176.026 176.117 0.119 0.000 1.083 48 I CA -0.936 60.414 61.300 0.084 0.000 1.071 48 I CB 1.590 39.608 38.000 0.030 0.000 1.210 48 I HN -0.029 nan 8.210 nan 0.000 0.450 49 C N 8.058 127.462 119.300 0.173 0.000 2.596 49 C HA 0.111 4.572 4.460 0.002 0.000 0.414 49 C C -0.756 174.417 174.990 0.305 0.000 1.396 49 C CA -0.663 58.470 59.018 0.192 0.000 1.698 49 C CB 0.443 28.359 27.740 0.293 0.000 2.572 49 C HN 0.613 nan 8.230 nan 0.000 0.604 50 P HA -0.125 nan 4.420 nan 0.000 0.220 50 P C 1.303 178.759 177.300 0.259 0.000 1.148 50 P CA 1.420 64.697 63.100 0.296 0.000 0.803 50 P CB -0.217 31.643 31.700 0.268 0.000 0.782 51 H N 0.045 119.185 119.070 0.116 0.000 2.300 51 H HA 0.111 4.667 4.556 0.001 0.000 0.302 51 H C 0.947 176.120 175.328 -0.259 0.000 1.049 51 H CA 1.137 57.159 56.048 -0.044 0.000 1.254 51 H CB 0.289 30.035 29.762 -0.026 0.000 1.396 51 H HN -0.110 nan 8.280 nan 0.000 0.518 52 R N -0.832 119.397 120.500 -0.453 0.000 2.629 52 R HA 0.120 4.461 4.340 0.002 0.000 0.386 52 R C -0.538 175.547 176.300 -0.359 0.000 1.071 52 R CA 0.041 55.730 56.100 -0.686 0.000 1.104 52 R CB 0.580 30.535 30.300 -0.575 0.000 1.370 52 R HN 0.450 nan 8.270 nan 0.000 0.574 53 F N -1.186 118.818 119.950 0.090 0.000 2.884 53 F HA -0.294 4.233 4.527 0.001 0.000 0.294 53 F C 0.752 176.609 175.800 0.095 0.000 0.723 53 F CA -0.040 58.010 58.000 0.083 0.000 1.294 53 F CB -1.732 37.299 39.000 0.052 0.000 1.551 53 F HN 0.175 nan 8.300 nan 0.000 0.363 54 A N 1.307 124.304 122.820 0.294 0.000 2.406 54 A HA 0.431 4.752 4.320 0.002 0.000 0.243 54 A C -1.802 175.867 177.584 0.141 0.000 1.082 54 A CA -0.772 51.380 52.037 0.192 0.000 0.786 54 A CB -0.104 19.037 19.000 0.235 0.000 1.029 54 A HN 0.046 nan 8.150 nan 0.000 0.495 55 P HA 0.170 nan 4.420 nan 0.000 0.279 55 P C 0.471 177.802 177.300 0.051 0.000 1.318 55 P CA -0.031 63.099 63.100 0.049 0.000 0.819 55 P CB 0.547 32.258 31.700 0.018 0.000 0.927 56 L N 2.820 124.074 121.223 0.051 0.000 2.191 56 L HA -0.185 4.156 4.340 0.002 0.000 0.212 56 L C 2.484 179.365 176.870 0.018 0.000 1.103 56 L CA 1.865 56.732 54.840 0.045 0.000 0.769 56 L CB -0.921 41.136 42.059 -0.002 0.000 0.908 56 L HN 0.369 nan 8.230 nan 0.000 0.438 57 S N -1.658 114.051 115.700 0.015 0.000 2.500 57 S HA -0.148 4.323 4.470 0.002 0.000 0.239 57 S C 1.236 175.833 174.600 -0.005 0.000 0.989 57 S CA 1.003 59.206 58.200 0.005 0.000 0.951 57 S CB -0.274 62.931 63.200 0.007 0.000 0.759 57 S HN 0.369 nan 8.310 nan 0.000 0.523 58 D N 1.560 121.960 120.400 0.000 0.000 2.339 58 D HA 0.303 4.944 4.640 0.002 0.000 0.217 58 D C 0.998 177.297 176.300 -0.002 0.000 1.050 58 D CA 0.269 54.266 54.000 -0.006 0.000 0.856 58 D CB 0.177 40.970 40.800 -0.011 0.000 0.922 58 D HN 0.530 nan 8.370 nan 0.000 0.518 59 G N 0.409 109.211 108.800 0.002 0.000 2.532 59 G HA2 0.615 4.576 3.960 0.002 0.000 0.291 59 G HA3 0.615 4.576 3.960 0.002 0.000 0.291 59 G C 0.117 175.003 174.900 -0.023 0.000 1.349 59 G CA -0.565 44.540 45.100 0.008 0.000 1.038 59 G HN 0.172 nan 8.290 nan 0.000 0.518 60 I N -3.061 117.497 120.570 -0.020 0.000 3.067 60 I HA 0.670 4.841 4.170 0.002 0.000 0.312 60 I C -1.194 174.891 176.117 -0.053 0.000 1.073 60 I CA -1.281 59.996 61.300 -0.038 0.000 1.016 60 I CB 1.964 39.954 38.000 -0.017 0.000 1.227 60 I HN 0.160 nan 8.210 nan 0.000 0.456 61 L N 3.197 124.381 121.223 -0.065 0.000 2.305 61 L HA 0.483 4.824 4.340 0.002 0.000 0.281 61 L C -0.287 176.567 176.870 -0.026 0.000 1.085 61 L CA -0.187 54.617 54.840 -0.060 0.000 0.813 61 L CB 1.416 43.440 42.059 -0.059 0.000 1.157 61 L HN 0.392 nan 8.230 nan 0.000 0.436 62 V N 4.613 124.523 119.914 -0.006 0.000 2.409 62 V HA 0.374 4.495 4.120 0.002 0.000 0.290 62 V C -0.184 175.886 176.094 -0.041 0.000 1.017 62 V CA -0.847 61.447 62.300 -0.009 0.000 0.841 62 V CB 1.273 33.105 31.823 0.015 0.000 1.003 62 V HN 0.864 nan 8.190 nan 0.000 0.426 63 N N 4.069 122.716 118.700 -0.088 0.000 2.735 63 N HA -0.213 4.528 4.740 0.002 0.000 0.248 63 N C 1.164 176.450 175.510 -0.375 0.000 1.083 63 N CA 1.328 54.277 53.050 -0.169 0.000 0.703 63 N CB -1.116 37.300 38.487 -0.119 0.000 1.005 63 N HN 1.532 nan 8.380 nan 0.000 0.550 64 G N -1.292 107.372 108.800 -0.228 0.000 2.184 64 G HA2 -0.336 3.625 3.960 0.002 0.000 0.264 64 G HA3 -0.336 3.625 3.960 0.002 0.000 0.264 64 G C -0.174 174.636 174.900 -0.149 0.000 0.975 64 G CA 0.902 45.883 45.100 -0.198 0.000 0.642 64 G HN 0.797 nan 8.290 nan 0.000 0.536 65 H N -1.166 117.938 119.070 0.057 0.000 2.469 65 H HA 0.569 5.126 4.556 0.002 0.000 0.342 65 H C -0.075 175.262 175.328 0.016 0.000 1.115 65 H CA -1.187 54.907 56.048 0.076 0.000 1.204 65 H CB 1.973 31.771 29.762 0.060 0.000 1.492 65 H HN 0.163 nan 8.280 nan 0.000 0.499 66 L N 2.987 124.287 121.223 0.130 0.000 2.369 66 L HA 0.083 4.424 4.340 0.002 0.000 0.279 66 L C -0.006 176.963 176.870 0.166 0.000 1.108 66 L CA 0.218 55.044 54.840 -0.024 0.000 0.852 66 L CB 0.547 42.482 42.059 -0.207 0.000 1.169 66 L HN 0.650 nan 8.230 nan 0.000 0.452 67 Q N 5.278 125.139 119.800 0.103 0.000 2.278 67 Q HA 0.215 4.556 4.340 0.002 0.000 0.257 67 Q C -0.682 175.421 176.000 0.171 0.000 0.928 67 Q CA -0.669 55.220 55.803 0.143 0.000 0.932 67 Q CB 1.142 29.934 28.738 0.089 0.000 1.221 67 Q HN 0.877 nan 8.270 nan 0.000 0.434 68 C N 7.138 126.598 119.300 0.267 0.000 2.634 68 C HA 0.190 4.651 4.460 0.002 0.000 0.418 68 C C -0.903 174.204 174.990 0.195 0.000 1.373 68 C CA -1.301 57.878 59.018 0.268 0.000 1.756 68 C CB 0.193 28.164 27.740 0.384 0.000 2.589 68 C HN 0.778 nan 8.230 nan 0.000 0.602 69 P HA -0.093 nan 4.420 nan 0.000 0.237 69 P C 0.980 178.359 177.300 0.132 0.000 1.178 69 P CA 1.410 64.570 63.100 0.100 0.000 0.766 69 P CB -0.066 31.660 31.700 0.044 0.000 0.876 70 Y N 0.467 120.767 120.300 -0.001 0.000 2.190 70 Y HA -0.064 4.487 4.550 0.002 0.000 0.290 70 Y C 1.516 177.198 175.900 -0.363 0.000 1.115 70 Y CA 0.895 58.887 58.100 -0.179 0.000 1.107 70 Y CB 0.174 38.574 38.460 -0.100 0.000 1.033 70 Y HN 0.028 nan 8.280 nan 0.000 0.502 71 H N -1.426 117.789 119.070 0.243 0.000 2.785 71 H HA 0.290 4.847 4.556 0.002 0.000 0.268 71 H C 0.968 176.447 175.328 0.252 0.000 1.153 71 H CA 0.451 56.604 56.048 0.176 0.000 1.111 71 H CB 1.062 30.837 29.762 0.022 0.000 1.633 71 H HN 0.526 nan 8.280 nan 0.000 0.576 72 G N 0.827 109.777 108.800 0.251 0.000 2.159 72 G HA2 -0.290 3.671 3.960 0.002 0.000 0.256 72 G HA3 -0.290 3.671 3.960 0.002 0.000 0.256 72 G C 0.180 175.138 174.900 0.096 0.000 0.977 72 G CA -0.073 45.122 45.100 0.158 0.000 0.652 72 G HN 0.289 nan 8.290 nan 0.000 0.531 73 L N 0.572 121.853 121.223 0.097 0.000 2.485 73 L HA 0.340 4.680 4.340 0.002 0.000 0.275 73 L C 0.737 177.479 176.870 -0.214 0.000 1.207 73 L CA 0.522 55.291 54.840 -0.120 0.000 0.855 73 L CB 0.385 42.367 42.059 -0.128 0.000 1.114 73 L HN 0.305 nan 8.230 nan 0.000 0.485 74 E N 2.460 122.417 120.200 -0.404 0.000 2.212 74 E HA 0.584 4.935 4.350 0.002 0.000 0.268 74 E C -1.477 174.753 176.600 -0.616 0.000 0.902 74 E CA -0.573 55.660 56.400 -0.278 0.000 0.779 74 E CB 2.041 31.721 29.700 -0.033 0.000 1.172 74 E HN 0.203 nan 8.360 nan 0.000 0.409 75 F N 0.910 120.894 119.950 0.057 0.000 2.577 75 F HA 0.263 4.790 4.527 0.001 0.000 0.318 75 F C 0.147 175.998 175.800 0.084 0.000 1.065 75 F CA -1.114 56.915 58.000 0.049 0.000 0.929 75 F CB 1.359 40.418 39.000 0.100 0.000 1.237 75 F HN 0.390 nan 8.300 nan 0.000 0.468 76 D N -0.193 120.343 120.400 0.228 0.000 2.478 76 D HA 0.364 5.005 4.640 0.002 0.000 0.263 76 D C 1.331 177.818 176.300 0.313 0.000 1.153 76 D CA -0.628 53.536 54.000 0.273 0.000 1.038 76 D CB 0.538 41.421 40.800 0.139 0.000 1.120 76 D HN 0.618 nan 8.370 nan 0.000 0.564 77 G N -1.247 107.718 108.800 0.275 0.000 2.501 77 G HA2 -0.087 3.874 3.960 0.002 0.000 0.220 77 G HA3 -0.087 3.874 3.960 0.002 0.000 0.220 77 G C 1.234 176.215 174.900 0.135 0.000 1.114 77 G CA 0.536 45.744 45.100 0.180 0.000 0.757 77 G HN 0.631 nan 8.290 nan 0.000 0.559 78 G N -0.898 107.982 108.800 0.135 0.000 2.985 78 G HA2 0.377 4.338 3.960 0.002 0.000 0.209 78 G HA3 0.377 4.338 3.960 0.002 0.000 0.209 78 G C 1.241 176.206 174.900 0.109 0.000 1.165 78 G CA 0.510 45.670 45.100 0.100 0.000 0.776 78 G HN 1.342 nan 8.290 nan 0.000 0.541 79 G N -0.867 108.032 108.800 0.165 0.000 2.175 79 G HA2 -0.277 3.684 3.960 0.002 0.000 0.244 79 G HA3 -0.277 3.684 3.960 0.002 0.000 0.244 79 G C 0.318 175.377 174.900 0.267 0.000 0.982 79 G CA 0.329 45.533 45.100 0.174 0.000 0.641 79 G HN 0.718 nan 8.290 nan 0.000 0.527 80 Q N 0.436 120.361 119.800 0.209 0.000 2.297 80 Q HA 0.420 4.761 4.340 0.002 0.000 0.267 80 Q C 0.776 176.869 176.000 0.155 0.000 1.006 80 Q CA -0.198 55.701 55.803 0.160 0.000 0.896 80 Q CB 0.499 29.283 28.738 0.076 0.000 1.186 80 Q HN 0.546 nan 8.270 nan 0.000 0.392 81 C N 5.243 124.597 119.300 0.089 0.000 2.627 81 C HA 0.244 4.705 4.460 0.002 0.000 0.404 81 C C 1.400 176.278 174.990 -0.188 0.000 1.340 81 C CA -0.167 58.725 59.018 -0.209 0.000 1.758 81 C CB -0.906 26.710 27.740 -0.208 0.000 2.501 81 C HN 0.810 nan 8.230 nan 0.000 0.588 82 V N 3.474 123.232 119.914 -0.260 0.000 3.578 82 V HA 0.396 4.517 4.120 0.002 0.000 0.290 82 V C 0.542 176.582 176.094 -0.089 0.000 1.376 82 V CA 0.488 62.668 62.300 -0.200 0.000 1.083 82 V CB -1.026 30.573 31.823 -0.372 0.000 0.911 82 V HN 0.946 nan 8.190 nan 0.000 0.433 83 H N 1.229 120.145 119.070 -0.256 0.000 3.137 83 H HA 0.422 4.979 4.556 0.002 0.000 0.336 83 H C -1.935 173.268 175.328 -0.208 0.000 1.055 83 H CA -0.310 55.622 56.048 -0.193 0.000 1.349 83 H CB 2.061 31.733 29.762 -0.149 0.000 1.939 83 H HN 0.325 nan 8.280 nan 0.000 0.487 84 N N 6.439 124.717 118.700 -0.704 0.000 2.573 84 N HA 0.201 4.942 4.740 0.002 0.000 0.262 84 N C -2.245 172.813 175.510 -0.754 0.000 1.029 84 N CA -2.139 50.583 53.050 -0.547 0.000 0.882 84 N CB 1.889 40.201 38.487 -0.291 0.000 1.204 84 N HN 0.356 nan 8.380 nan 0.000 0.519 85 P HA 0.032 nan 4.420 nan 0.000 0.247 85 P C -0.707 176.187 177.300 -0.677 0.000 1.225 85 P CA 0.513 63.196 63.100 -0.697 0.000 0.768 85 P CB -0.057 31.342 31.700 -0.503 0.000 1.020 86 H N -0.370 118.584 119.070 -0.193 0.000 2.492 86 H HA 0.414 4.970 4.556 0.001 0.000 0.345 86 H C 1.484 176.737 175.328 -0.125 0.000 1.136 86 H CA 0.222 56.185 56.048 -0.142 0.000 1.202 86 H CB 1.399 31.061 29.762 -0.167 0.000 1.524 86 H HN 0.086 nan 8.280 nan 0.000 0.506 87 G N 2.906 111.720 108.800 0.024 0.000 2.611 87 G HA2 -0.452 3.509 3.960 0.002 0.000 0.301 87 G HA3 -0.452 3.509 3.960 0.002 0.000 0.301 87 G C 0.964 175.843 174.900 -0.034 0.000 1.233 87 G CA 0.854 45.948 45.100 -0.011 0.000 0.993 87 G HN 0.782 nan 8.290 nan 0.000 0.553 88 N N 1.996 120.674 118.700 -0.037 0.000 2.571 88 N HA 0.352 5.093 4.740 0.002 0.000 0.189 88 N C 1.815 177.290 175.510 -0.058 0.000 1.154 88 N CA 1.645 54.670 53.050 -0.040 0.000 0.907 88 N CB -0.326 38.141 38.487 -0.033 0.000 0.977 88 N HN 2.326 nan 8.380 nan 0.000 0.449 89 G N -1.225 107.524 108.800 -0.085 0.000 2.203 89 G HA2 -0.256 3.705 3.960 0.002 0.000 0.263 89 G HA3 -0.256 3.705 3.960 0.002 0.000 0.263 89 G C 0.303 175.135 174.900 -0.113 0.000 1.012 89 G CA 0.292 45.311 45.100 -0.135 0.000 0.749 89 G HN 0.863 nan 8.290 nan 0.000 0.512 90 A N -0.343 122.428 122.820 -0.081 0.000 2.483 90 A HA 0.630 4.951 4.320 0.002 0.000 0.238 90 A C 0.950 178.487 177.584 -0.077 0.000 1.070 90 A CA 0.391 52.389 52.037 -0.065 0.000 0.770 90 A CB 0.241 19.212 19.000 -0.048 0.000 1.008 90 A HN 0.582 nan 8.150 nan 0.000 0.497 91 R N 2.310 122.772 120.500 -0.063 0.000 2.564 91 R HA 0.268 4.608 4.340 0.002 0.000 0.282 91 R C -2.542 173.739 176.300 -0.032 0.000 1.573 91 R CA -1.269 54.793 56.100 -0.062 0.000 1.588 91 R CB 0.682 30.937 30.300 -0.074 0.000 1.154 91 R HN 0.660 nan 8.270 nan 0.000 0.606 92 P HA 0.071 nan 4.420 nan 0.000 0.272 92 P C 0.559 177.866 177.300 0.011 0.000 1.240 92 P CA -0.150 62.947 63.100 -0.005 0.000 0.791 92 P CB 0.997 32.694 31.700 -0.005 0.000 0.978 93 A N 1.786 124.617 122.820 0.018 0.000 2.024 93 A HA -0.187 4.134 4.320 0.002 0.000 0.220 93 A C 2.138 179.752 177.584 0.049 0.000 1.164 93 A CA 2.102 54.157 52.037 0.031 0.000 0.643 93 A CB -1.578 17.437 19.000 0.024 0.000 0.806 93 A HN 0.690 nan 8.150 nan 0.000 0.451 94 S N -0.380 115.348 115.700 0.046 0.000 2.500 94 S HA 0.019 4.490 4.470 0.002 0.000 0.239 94 S C 1.378 176.036 174.600 0.096 0.000 0.989 94 S CA 1.139 59.377 58.200 0.064 0.000 0.951 94 S CB -0.496 62.734 63.200 0.051 0.000 0.759 94 S HN 0.496 nan 8.310 nan 0.000 0.523 95 L N 0.762 122.042 121.223 0.095 0.000 2.592 95 L HA 0.233 4.574 4.340 0.002 0.000 0.227 95 L C 0.115 177.145 176.870 0.267 0.000 1.127 95 L CA -0.240 54.690 54.840 0.150 0.000 0.884 95 L CB -0.461 41.636 42.059 0.064 0.000 1.065 95 L HN 0.228 nan 8.230 nan 0.000 0.457 96 N N 0.408 119.228 118.700 0.201 0.000 2.525 96 N HA 0.186 4.927 4.740 0.002 0.000 0.271 96 N C -0.436 175.187 175.510 0.188 0.000 1.194 96 N CA 0.021 53.213 53.050 0.237 0.000 0.964 96 N CB 2.539 41.107 38.487 0.135 0.000 1.126 96 N HN -0.207 nan 8.380 nan 0.000 0.452 97 V N 1.066 121.059 119.914 0.132 0.000 2.769 97 V HA 0.358 4.479 4.120 0.002 0.000 0.312 97 V C 0.238 176.324 176.094 -0.014 0.000 1.058 97 V CA -1.059 61.228 62.300 -0.022 0.000 0.952 97 V CB 1.701 33.347 31.823 -0.295 0.000 1.019 97 V HN 0.672 nan 8.190 nan 0.000 0.445 98 R N 3.142 123.619 120.500 -0.038 0.000 2.522 98 R HA 0.294 4.635 4.340 0.002 0.000 0.284 98 R C -0.302 175.939 176.300 -0.098 0.000 1.032 98 R CA 0.391 56.420 56.100 -0.118 0.000 1.049 98 R CB 0.528 30.706 30.300 -0.204 0.000 0.956 98 R HN 0.777 nan 8.270 nan 0.000 0.422 99 S N 4.021 119.640 115.700 -0.135 0.000 2.473 99 S HA 0.505 4.975 4.470 0.002 0.000 0.307 99 S C -1.133 173.405 174.600 -0.104 0.000 1.094 99 S CA -0.728 57.471 58.200 -0.002 0.000 1.070 99 S CB 0.523 63.749 63.200 0.043 0.000 1.019 99 S HN 0.431 nan 8.310 nan 0.000 0.480 100 F N 3.872 123.851 119.950 0.048 0.000 2.399 100 F HA 0.470 4.998 4.527 0.002 0.000 0.334 100 F C -1.956 173.902 175.800 0.097 0.000 1.097 100 F CA -2.187 55.855 58.000 0.071 0.000 1.076 100 F CB 0.627 39.668 39.000 0.069 0.000 1.162 100 F HN 0.376 nan 8.300 nan 0.000 0.495 101 P HA 0.123 nan 4.420 nan 0.000 0.267 101 P C -1.023 176.523 177.300 0.409 0.000 1.209 101 P CA 0.119 63.374 63.100 0.258 0.000 0.763 101 P CB 0.873 32.652 31.700 0.132 0.000 0.816 102 V N 5.080 125.209 119.914 0.359 0.000 2.760 102 V HA 0.593 4.714 4.120 0.002 0.000 0.309 102 V C -1.261 174.986 176.094 0.255 0.000 1.077 102 V CA -0.748 61.762 62.300 0.351 0.000 0.910 102 V CB 2.466 34.399 31.823 0.184 0.000 1.008 102 V HN 0.157 nan 8.190 nan 0.000 0.424 103 V N 5.661 125.708 119.914 0.222 0.000 2.623 103 V HA 0.489 4.610 4.120 0.002 0.000 0.304 103 V C -0.374 175.769 176.094 0.082 0.000 1.054 103 V CA -0.569 61.762 62.300 0.051 0.000 0.882 103 V CB 1.825 33.533 31.823 -0.192 0.000 1.002 103 V HN 0.996 nan 8.190 nan 0.000 0.424 104 E N 5.288 125.510 120.200 0.036 0.000 2.115 104 E HA 0.628 4.979 4.350 0.002 0.000 0.282 104 E C -0.403 176.218 176.600 0.035 0.000 0.987 104 E CA -0.529 55.889 56.400 0.031 0.000 0.797 104 E CB 0.920 30.615 29.700 -0.008 0.000 1.086 104 E HN 0.640 nan 8.360 nan 0.000 0.397 105 R N 3.702 124.260 120.500 0.098 0.000 2.604 105 R HA 0.147 4.488 4.340 0.002 0.000 0.270 105 R C -1.145 175.236 176.300 0.134 0.000 1.052 105 R CA -0.389 55.758 56.100 0.079 0.000 0.902 105 R CB 1.010 31.319 30.300 0.016 0.000 1.233 105 R HN 0.556 nan 8.270 nan 0.000 0.455 106 D N 2.621 123.073 120.400 0.087 0.000 2.708 106 D HA -0.238 4.403 4.640 0.002 0.000 0.236 106 D C 0.044 176.375 176.300 0.052 0.000 1.146 106 D CA 1.550 55.612 54.000 0.103 0.000 0.662 106 D CB -1.126 39.800 40.800 0.211 0.000 1.059 106 D HN 1.019 nan 8.370 nan 0.000 0.428 107 A N -1.314 121.510 122.820 0.006 0.000 2.822 107 A HA -0.174 4.147 4.320 0.002 0.000 0.287 107 A C 0.162 177.671 177.584 -0.125 0.000 1.479 107 A CA 1.408 53.417 52.037 -0.046 0.000 0.779 107 A CB -1.650 17.330 19.000 -0.034 0.000 1.022 107 A HN 0.517 nan 8.150 nan 0.000 0.532 108 L N -0.878 120.254 121.223 -0.152 0.000 2.434 108 L HA 0.621 4.962 4.340 0.002 0.000 0.260 108 L C -0.324 176.336 176.870 -0.350 0.000 0.983 108 L CA -1.117 53.493 54.840 -0.382 0.000 0.820 108 L CB 1.906 43.592 42.059 -0.621 0.000 1.361 108 L HN 0.189 nan 8.230 nan 0.000 0.410 109 I N 1.235 121.524 120.570 -0.467 0.000 2.330 109 I HA 0.213 4.384 4.170 0.002 0.000 0.286 109 I C -0.841 175.088 176.117 -0.314 0.000 1.025 109 I CA -0.429 60.705 61.300 -0.277 0.000 1.197 109 I CB 0.483 38.344 38.000 -0.232 0.000 1.358 109 I HN 0.487 nan 8.210 nan 0.000 0.467 110 W N 7.189 128.455 121.300 -0.055 0.000 2.417 110 W HA 0.617 5.279 4.660 0.003 0.000 0.317 110 W C 0.128 176.849 176.519 0.337 0.000 1.121 110 W CA -0.272 57.133 57.345 0.099 0.000 1.208 110 W CB 1.199 30.673 29.460 0.023 0.000 1.253 110 W HN 0.218 nan 8.180 nan 0.000 0.533 111 I N 2.449 123.408 120.570 0.648 0.000 2.730 111 I HA 0.301 4.472 4.170 0.002 0.000 0.298 111 I C -1.007 175.378 176.117 0.447 0.000 1.089 111 I CA -1.164 60.443 61.300 0.512 0.000 1.041 111 I CB 2.383 40.495 38.000 0.187 0.000 1.235 111 I HN 0.413 nan 8.210 nan 0.000 0.423 112 W N 7.894 129.177 121.300 -0.028 0.000 2.296 112 W HA 0.376 5.037 4.660 0.001 0.000 0.316 112 W C -2.312 174.220 176.519 0.021 0.000 1.022 112 W CA -1.942 55.209 57.345 -0.323 0.000 1.324 112 W CB 1.829 30.754 29.460 -0.892 0.000 1.227 112 W HN 0.330 nan 8.180 nan 0.000 0.409 113 P HA 0.080 nan 4.420 nan 0.000 0.251 113 P C 0.801 178.124 177.300 0.039 0.000 1.223 113 P CA 0.581 63.724 63.100 0.072 0.000 0.796 113 P CB 1.027 32.646 31.700 -0.136 0.000 1.068 114 G N 0.203 108.844 108.800 -0.265 0.000 2.695 114 G HA2 0.088 4.048 3.960 0.002 0.000 0.213 114 G HA3 0.088 4.048 3.960 0.002 0.000 0.213 114 G C -0.719 174.340 174.900 0.264 0.000 1.406 114 G CA -0.233 44.827 45.100 -0.066 0.000 1.049 114 G HN -0.028 nan 8.290 nan 0.000 0.573 115 D N 1.234 121.815 120.400 0.302 0.000 2.479 115 D HA 0.034 4.675 4.640 0.002 0.000 0.257 115 D C -0.740 175.743 176.300 0.306 0.000 1.230 115 D CA -1.418 52.734 54.000 0.253 0.000 0.912 115 D CB 1.370 42.284 40.800 0.190 0.000 1.130 115 D HN -0.011 nan 8.370 nan 0.000 0.515 116 P HA -0.140 nan 4.420 nan 0.000 0.222 116 P C 0.862 178.054 177.300 -0.179 0.000 1.147 116 P CA 0.728 63.793 63.100 -0.059 0.000 0.790 116 P CB 0.183 31.853 31.700 -0.049 0.000 0.780 117 A N -0.395 122.369 122.820 -0.094 0.000 2.168 117 A HA 0.026 4.347 4.320 0.002 0.000 0.215 117 A C 2.080 179.570 177.584 -0.158 0.000 1.152 117 A CA 0.697 52.671 52.037 -0.104 0.000 0.716 117 A CB -1.077 17.896 19.000 -0.044 0.000 0.794 117 A HN 0.207 nan 8.150 nan 0.000 0.465 118 L N -0.892 120.202 121.223 -0.214 0.000 2.693 118 L HA 0.286 4.627 4.340 0.002 0.000 0.235 118 L C 1.056 177.454 176.870 -0.787 0.000 1.127 118 L CA -0.167 54.517 54.840 -0.260 0.000 0.914 118 L CB -0.041 42.044 42.059 0.043 0.000 1.193 118 L HN 0.289 nan 8.230 nan 0.000 0.502 119 A N 0.968 123.026 122.820 -1.270 0.000 2.491 119 A HA 0.202 4.523 4.320 0.002 0.000 0.261 119 A C -0.506 176.747 177.584 -0.552 0.000 1.101 119 A CA 0.209 51.197 52.037 -1.749 0.000 0.772 119 A CB -0.086 18.015 19.000 -1.498 0.000 1.043 119 A HN 0.212 nan 8.150 nan 0.000 0.501 120 D N 3.509 123.798 120.400 -0.185 0.000 2.440 120 D HA 0.446 5.087 4.640 0.002 0.000 0.252 120 D C -2.075 174.363 176.300 0.230 0.000 1.180 120 D CA -1.912 52.130 54.000 0.070 0.000 0.894 120 D CB 1.648 42.448 40.800 0.001 0.000 1.111 120 D HN 0.112 nan 8.370 nan 0.000 0.544 121 P HA -0.068 nan 4.420 nan 0.000 0.217 121 P C 1.321 178.439 177.300 -0.302 0.000 1.148 121 P CA 1.157 64.089 63.100 -0.280 0.000 0.834 121 P CB 0.295 31.880 31.700 -0.193 0.000 0.783 122 G N -0.675 108.037 108.800 -0.146 0.000 2.598 122 G HA2 -0.068 3.893 3.960 0.002 0.000 0.215 122 G HA3 -0.068 3.893 3.960 0.002 0.000 0.215 122 G C 1.342 176.162 174.900 -0.134 0.000 1.131 122 G CA 0.600 45.618 45.100 -0.136 0.000 0.785 122 G HN 0.363 nan 8.290 nan 0.000 0.539 123 A N -0.025 122.738 122.820 -0.095 0.000 2.275 123 A HA 0.452 4.773 4.320 0.002 0.000 0.212 123 A C 0.914 178.383 177.584 -0.191 0.000 1.201 123 A CA -0.399 51.620 52.037 -0.030 0.000 0.843 123 A CB -0.040 19.081 19.000 0.201 0.000 0.873 123 A HN 0.305 nan 8.150 nan 0.000 0.492 124 I N 1.914 122.175 120.570 -0.514 0.000 2.533 124 I HA 0.098 4.269 4.170 0.002 0.000 0.284 124 I C -2.064 173.697 176.117 -0.593 0.000 1.109 124 I CA -1.639 59.131 61.300 -0.883 0.000 1.412 124 I CB 0.726 37.969 38.000 -1.262 0.000 1.396 124 I HN 0.085 nan 8.210 nan 0.000 0.543 125 P HA -0.074 nan 4.420 nan 0.000 0.266 125 P C -0.754 176.543 177.300 -0.006 0.000 1.193 125 P CA -0.024 62.986 63.100 -0.151 0.000 0.770 125 P CB 0.369 32.157 31.700 0.146 0.000 0.836 126 D N 1.558 121.919 120.400 -0.065 0.000 2.347 126 D HA 0.181 4.822 4.640 0.002 0.000 0.235 126 D C -0.984 175.221 176.300 -0.158 0.000 1.149 126 D CA -0.093 53.868 54.000 -0.064 0.000 0.850 126 D CB -0.347 40.378 40.800 -0.126 0.000 1.061 126 D HN 0.125 nan 8.370 nan 0.000 0.487 127 F N 2.160 122.127 119.950 0.027 0.000 2.818 127 F HA 0.338 4.866 4.527 0.002 0.000 0.369 127 F C 1.837 177.637 175.800 -0.000 0.000 1.327 127 F CA -0.720 57.305 58.000 0.041 0.000 1.211 127 F CB 1.062 40.130 39.000 0.113 0.000 1.036 127 F HN 0.550 nan 8.300 nan 0.000 0.510 128 G N 0.147 108.985 108.800 0.063 0.000 2.485 128 G HA2 -0.352 3.609 3.960 0.002 0.000 0.221 128 G HA3 -0.352 3.609 3.960 0.002 0.000 0.221 128 G C 1.842 176.739 174.900 -0.004 0.000 1.115 128 G CA 1.366 46.483 45.100 0.028 0.000 0.751 128 G HN 0.641 nan 8.290 nan 0.000 0.567 129 C N 0.056 119.305 119.300 -0.085 0.000 2.410 129 C HA 0.083 4.544 4.460 0.002 0.000 0.281 129 C C 2.637 177.553 174.990 -0.124 0.000 1.318 129 C CA 0.618 59.484 59.018 -0.253 0.000 1.776 129 C CB -1.173 26.238 27.740 -0.548 0.000 1.942 129 C HN 0.449 nan 8.230 nan 0.000 0.508 130 R N 1.316 121.811 120.500 -0.008 0.000 2.193 130 R HA -0.019 4.322 4.340 0.002 0.000 0.229 130 R C 1.705 178.025 176.300 0.033 0.000 1.110 130 R CA 1.742 57.860 56.100 0.030 0.000 0.988 130 R CB -0.198 30.141 30.300 0.065 0.000 0.871 130 R HN 0.739 nan 8.270 nan 0.000 0.458 131 V N -2.852 117.084 119.914 0.038 0.000 3.159 131 V HA 0.194 4.315 4.120 0.002 0.000 0.333 131 V C -0.203 175.924 176.094 0.055 0.000 1.424 131 V CA -0.644 61.680 62.300 0.039 0.000 1.125 131 V CB 0.436 32.277 31.823 0.030 0.000 1.075 131 V HN -0.090 nan 8.190 nan 0.000 0.482 132 D N 3.283 123.734 120.400 0.084 0.000 2.317 132 D HA 0.280 4.921 4.640 0.002 0.000 0.252 132 D C -1.116 175.272 176.300 0.146 0.000 1.174 132 D CA -1.825 52.257 54.000 0.136 0.000 0.866 132 D CB 2.315 43.259 40.800 0.240 0.000 1.127 132 D HN 0.207 nan 8.370 nan 0.000 0.467 133 P HA -0.115 nan 4.420 nan 0.000 0.223 133 P C 0.786 178.109 177.300 0.038 0.000 1.144 133 P CA 0.560 63.692 63.100 0.053 0.000 0.783 133 P CB 0.271 31.989 31.700 0.030 0.000 0.771 134 A N -2.021 120.831 122.820 0.053 0.000 2.123 134 A HA 0.025 4.346 4.320 0.002 0.000 0.214 134 A C 0.617 178.098 177.584 -0.171 0.000 1.152 134 A CA 0.433 52.432 52.037 -0.064 0.000 0.728 134 A CB -0.704 18.241 19.000 -0.092 0.000 0.814 134 A HN 0.125 nan 8.150 nan 0.000 0.464 135 Y N -1.207 119.080 120.300 -0.021 0.000 2.457 135 Y HA 0.615 5.165 4.550 0.001 0.000 0.333 135 Y C 0.366 176.231 175.900 -0.058 0.000 1.119 135 Y CA -1.048 57.027 58.100 -0.042 0.000 1.143 135 Y CB 1.111 39.569 38.460 -0.003 0.000 1.230 135 Y HN 0.113 nan 8.280 nan 0.000 0.469 136 R N 1.067 121.607 120.500 0.065 0.000 2.265 136 R HA 0.491 4.831 4.340 0.002 0.000 0.328 136 R C -1.526 174.781 176.300 0.011 0.000 0.969 136 R CA -0.404 55.691 56.100 -0.007 0.000 0.832 136 R CB 0.606 30.846 30.300 -0.100 0.000 1.139 136 R HN 0.650 nan 8.270 nan 0.000 0.457 137 T N 4.713 119.280 114.554 0.021 0.000 2.792 137 T HA 0.564 4.915 4.350 0.002 0.000 0.280 137 T C -0.912 173.795 174.700 0.011 0.000 0.990 137 T CA -0.499 61.614 62.100 0.022 0.000 0.960 137 T CB 1.151 70.035 68.868 0.027 0.000 0.939 137 T HN 0.486 nan 8.240 nan 0.000 0.439 138 V N 0.380 120.308 119.914 0.023 0.000 2.925 138 V HA 1.102 5.223 4.120 0.002 0.000 0.311 138 V C -0.122 176.002 176.094 0.050 0.000 1.104 138 V CA -0.464 61.854 62.300 0.030 0.000 0.954 138 V CB 1.612 33.462 31.823 0.044 0.000 1.022 138 V HN 1.107 nan 8.190 nan 0.000 0.427 139 G N 0.754 109.558 108.800 0.007 0.000 2.428 139 G HA2 0.925 4.886 3.960 0.002 0.000 0.305 139 G HA3 0.925 4.886 3.960 0.002 0.000 0.305 139 G C -0.374 174.341 174.900 -0.309 0.000 1.260 139 G CA 0.292 45.343 45.100 -0.082 0.000 0.853 139 G HN 1.946 nan 8.290 nan 0.000 0.480 140 G N -2.031 106.180 108.800 -0.982 0.000 2.494 140 G HA2 0.610 4.571 3.960 0.002 0.000 0.308 140 G HA3 0.610 4.571 3.960 0.002 0.000 0.308 140 G C -2.225 172.098 174.900 -0.962 0.000 1.263 140 G CA -0.103 44.521 45.100 -0.794 0.000 0.840 140 G HN 1.504 nan 8.290 nan 0.000 0.479 141 Y N -0.031 119.972 120.300 -0.495 0.000 2.524 141 Y HA 0.731 5.282 4.550 0.001 0.000 0.344 141 Y C 0.052 175.933 175.900 -0.032 0.000 1.012 141 Y CA -0.210 57.708 58.100 -0.303 0.000 1.068 141 Y CB 2.310 40.660 38.460 -0.182 0.000 1.249 141 Y HN 1.017 nan 8.280 nan 0.000 0.468 142 G N 2.589 110.735 108.800 -1.090 0.000 2.706 142 G HA2 0.398 4.359 3.960 0.002 0.000 0.297 142 G HA3 0.398 4.359 3.960 0.002 0.000 0.297 142 G C -2.510 171.877 174.900 -0.855 0.000 1.403 142 G CA -0.838 43.841 45.100 -0.701 0.000 0.954 142 G HN 0.891 nan 8.290 nan 0.000 0.500 143 H N 0.210 118.995 119.070 -0.474 0.000 2.466 143 H HA 0.722 5.279 4.556 0.002 0.000 0.338 143 H C -0.856 174.410 175.328 -0.103 0.000 1.091 143 H CA -0.462 55.458 56.048 -0.213 0.000 1.207 143 H CB 1.789 31.548 29.762 -0.005 0.000 1.466 143 H HN 0.349 nan 8.280 nan 0.000 0.493 144 V N 4.462 124.003 119.914 -0.622 0.000 2.709 144 V HA 0.135 4.255 4.120 0.002 0.000 0.308 144 V C -0.388 175.459 176.094 -0.412 0.000 1.062 144 V CA -0.995 61.096 62.300 -0.350 0.000 0.901 144 V CB 2.034 33.761 31.823 -0.160 0.000 1.003 144 V HN 0.862 nan 8.190 nan 0.000 0.425 145 D N 3.320 123.608 120.400 -0.186 0.000 2.845 145 D HA 0.311 4.952 4.640 0.002 0.000 0.235 145 D C -0.108 176.152 176.300 -0.067 0.000 1.158 145 D CA 0.317 54.259 54.000 -0.097 0.000 0.990 145 D CB 0.471 41.269 40.800 -0.004 0.000 1.094 145 D HN 0.771 nan 8.370 nan 0.000 0.486 146 C N -0.506 118.744 119.300 -0.083 0.000 3.173 146 C HA 0.484 4.945 4.460 0.002 0.000 0.310 146 C C 0.038 175.023 174.990 -0.009 0.000 1.306 146 C CA -1.284 57.709 59.018 -0.042 0.000 1.426 146 C CB 1.699 29.408 27.740 -0.051 0.000 1.800 146 C HN 0.292 nan 8.230 nan 0.000 0.470 147 N N 0.926 119.638 118.700 0.019 0.000 2.458 147 N HA 0.015 4.756 4.740 0.002 0.000 0.258 147 N C 0.994 176.558 175.510 0.090 0.000 1.219 147 N CA 0.465 53.569 53.050 0.090 0.000 0.902 147 N CB 0.569 39.079 38.487 0.040 0.000 1.076 147 N HN 0.989 nan 8.380 nan 0.000 0.455 148 Y N 3.281 123.592 120.300 0.019 0.000 2.241 148 Y HA -0.163 4.388 4.550 0.001 0.000 0.286 148 Y C 1.639 177.553 175.900 0.024 0.000 1.166 148 Y CA 1.144 59.253 58.100 0.015 0.000 1.203 148 Y CB -0.135 38.368 38.460 0.071 0.000 0.977 148 Y HN 0.465 nan 8.280 nan 0.000 0.529 149 K N 0.940 120.959 120.400 -0.635 0.000 2.209 149 K HA -0.102 4.219 4.320 0.002 0.000 0.204 149 K C 1.921 178.380 176.600 -0.234 0.000 1.048 149 K CA 1.613 57.588 56.287 -0.521 0.000 0.940 149 K CB -0.240 31.971 32.500 -0.481 0.000 0.729 149 K HN 0.439 nan 8.250 nan 0.000 0.451 150 L N 0.566 121.693 121.223 -0.161 0.000 2.093 150 L HA -0.159 4.182 4.340 0.002 0.000 0.208 150 L C 2.181 178.981 176.870 -0.116 0.000 1.085 150 L CA 1.002 55.771 54.840 -0.118 0.000 0.755 150 L CB -0.309 41.696 42.059 -0.091 0.000 0.904 150 L HN 0.191 nan 8.230 nan 0.000 0.435 151 L N -1.235 119.921 121.223 -0.111 0.000 2.240 151 L HA -0.111 4.230 4.340 0.002 0.000 0.211 151 L C 2.423 179.239 176.870 -0.091 0.000 1.106 151 L CA 0.320 55.083 54.840 -0.130 0.000 0.793 151 L CB -0.193 41.746 42.059 -0.201 0.000 0.927 151 L HN 0.049 nan 8.230 nan 0.000 0.446 152 V N -0.299 119.581 119.914 -0.057 0.000 2.358 152 V HA -0.268 3.853 4.120 0.002 0.000 0.246 152 V C 2.078 178.152 176.094 -0.033 0.000 1.047 152 V CA 1.744 64.048 62.300 0.007 0.000 1.035 152 V CB -0.429 31.401 31.823 0.011 0.000 0.658 152 V HN 0.422 nan 8.190 nan 0.000 0.452 153 D N 0.003 120.353 120.400 -0.083 0.000 2.123 153 D HA -0.189 4.452 4.640 0.002 0.000 0.196 153 D C 2.112 178.375 176.300 -0.062 0.000 0.992 153 D CA 1.402 55.354 54.000 -0.080 0.000 0.833 153 D CB -0.511 40.232 40.800 -0.095 0.000 0.954 153 D HN 0.472 nan 8.370 nan 0.000 0.455 154 N N 0.786 119.422 118.700 -0.106 0.000 2.043 154 N HA -0.154 4.587 4.740 0.002 0.000 0.193 154 N C 2.065 177.548 175.510 -0.045 0.000 1.037 154 N CA 0.899 53.831 53.050 -0.196 0.000 0.851 154 N CB -0.168 38.161 38.487 -0.263 0.000 1.027 154 N HN 0.165 nan 8.380 nan 0.000 0.422 155 L N 0.399 121.641 121.223 0.033 0.000 2.141 155 L HA -0.040 4.301 4.340 0.002 0.000 0.209 155 L C 2.194 179.156 176.870 0.153 0.000 1.094 155 L CA 0.527 55.444 54.840 0.128 0.000 0.763 155 L CB -0.210 41.919 42.059 0.117 0.000 0.908 155 L HN 0.215 nan 8.230 nan 0.000 0.437 156 M N -0.865 118.799 119.600 0.107 0.000 2.659 156 M HA 0.011 4.492 4.480 0.002 0.000 0.243 156 M C 0.082 176.449 176.300 0.111 0.000 1.111 156 M CA 0.735 56.095 55.300 0.099 0.000 1.070 156 M CB -0.944 31.669 32.600 0.021 0.000 1.525 156 M HN 0.051 nan 8.290 nan 0.000 0.517 157 D N 0.639 121.130 120.400 0.151 0.000 2.552 157 D HA 0.139 4.780 4.640 0.002 0.000 0.285 157 D C 0.535 177.022 176.300 0.311 0.000 1.206 157 D CA -0.179 53.934 54.000 0.189 0.000 0.826 157 D CB 0.436 41.329 40.800 0.155 0.000 1.179 157 D HN -0.100 nan 8.370 nan 0.000 0.508 158 L N 1.508 122.872 121.223 0.235 0.000 2.642 158 L HA 0.119 4.460 4.340 0.002 0.000 0.236 158 L C 2.218 179.090 176.870 0.003 0.000 1.169 158 L CA 1.115 56.044 54.840 0.147 0.000 0.851 158 L CB -1.405 40.733 42.059 0.132 0.000 0.968 158 L HN 0.449 nan 8.230 nan 0.000 0.453 159 G N -0.097 108.783 108.800 0.132 0.000 2.448 159 G HA2 -0.259 3.701 3.960 0.002 0.000 0.219 159 G HA3 -0.259 3.701 3.960 0.002 0.000 0.219 159 G C 1.454 176.359 174.900 0.009 0.000 1.127 159 G CA 0.669 45.850 45.100 0.135 0.000 0.766 159 G HN 0.653 nan 8.290 nan 0.000 0.552 160 H N 0.378 119.498 119.070 0.084 0.000 2.489 160 H HA 0.096 4.653 4.556 0.001 0.000 0.295 160 H C 2.428 177.734 175.328 -0.037 0.000 1.082 160 H CA 1.102 57.178 56.048 0.047 0.000 1.295 160 H CB -0.705 29.055 29.762 -0.003 0.000 1.380 160 H HN 0.295 nan 8.280 nan 0.000 0.548 161 A N 1.627 124.046 122.820 -0.668 0.000 1.986 161 A HA -0.219 4.102 4.320 0.002 0.000 0.220 161 A C 2.442 179.893 177.584 -0.222 0.000 1.171 161 A CA 1.589 53.459 52.037 -0.278 0.000 0.640 161 A CB -0.489 18.476 19.000 -0.058 0.000 0.811 161 A HN 0.375 nan 8.150 nan 0.000 0.451 162 Q N -1.502 118.062 119.800 -0.392 0.000 2.096 162 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 162 Q C 1.647 177.191 176.000 -0.760 0.000 0.982 162 Q CA 2.085 57.457 55.803 -0.718 0.000 0.850 162 Q CB -0.253 27.704 28.738 -1.301 0.000 0.901 162 Q HN 0.904 nan 8.270 nan 0.000 0.422 163 Y N -1.827 118.342 120.300 -0.218 0.000 2.472 163 Y HA 0.018 4.569 4.550 0.002 0.000 0.288 163 Y C 2.330 178.146 175.900 -0.140 0.000 1.154 163 Y CA 0.127 58.141 58.100 -0.143 0.000 1.238 163 Y CB -0.401 37.994 38.460 -0.108 0.000 1.287 163 Y HN -0.227 nan 8.280 nan 0.000 0.524 164 V N 0.274 120.159 119.914 -0.048 0.000 2.392 164 V HA -0.255 3.866 4.120 0.002 0.000 0.249 164 V C 0.835 176.768 176.094 -0.268 0.000 1.059 164 V CA 1.960 64.132 62.300 -0.214 0.000 1.051 164 V CB -0.593 31.019 31.823 -0.353 0.000 0.658 164 V HN 0.529 nan 8.190 nan 0.000 0.455 165 H N -0.149 118.928 119.070 0.011 0.000 2.475 165 H HA 0.238 4.795 4.556 0.002 0.000 0.276 165 H C 1.892 177.218 175.328 -0.002 0.000 1.126 165 H CA 0.002 56.051 56.048 0.002 0.000 1.023 165 H CB -0.155 29.655 29.762 0.080 0.000 1.669 165 H HN 0.553 nan 8.280 nan 0.000 0.573 166 R N 0.733 121.234 120.500 0.002 0.000 2.119 166 R HA -0.152 4.189 4.340 0.002 0.000 0.246 166 R C 1.848 178.136 176.300 -0.020 0.000 1.146 166 R CA 1.636 57.695 56.100 -0.068 0.000 0.962 166 R CB -0.559 29.678 30.300 -0.105 0.000 0.863 166 R HN 0.127 nan 8.270 nan 0.000 0.442 167 A N 0.355 123.187 122.820 0.019 0.000 2.125 167 A HA -0.148 4.172 4.320 0.002 0.000 0.219 167 A C 1.726 179.335 177.584 0.042 0.000 1.156 167 A CA 1.714 53.763 52.037 0.021 0.000 0.671 167 A CB -0.418 18.597 19.000 0.025 0.000 0.794 167 A HN 0.608 nan 8.150 nan 0.000 0.459 168 N N -2.977 115.784 118.700 0.101 0.000 2.211 168 N HA 0.290 5.031 4.740 0.002 0.000 0.216 168 N C 0.937 176.484 175.510 0.062 0.000 1.240 168 N CA 0.796 53.922 53.050 0.127 0.000 0.895 168 N CB 0.428 39.101 38.487 0.311 0.000 1.102 168 N HN 0.195 nan 8.380 nan 0.000 0.498 169 A N 0.105 122.975 122.820 0.083 0.000 2.419 169 A HA 0.151 4.472 4.320 0.002 0.000 0.233 169 A C 0.278 177.794 177.584 -0.113 0.000 1.217 169 A CA -0.325 51.695 52.037 -0.028 0.000 0.944 169 A CB -0.275 18.787 19.000 0.102 0.000 1.025 169 A HN 0.443 nan 8.150 nan 0.000 0.524 170 Q N 0.183 119.910 119.800 -0.121 0.000 2.354 170 Q HA 0.256 4.597 4.340 0.002 0.000 0.310 170 Q C -0.300 175.609 176.000 -0.152 0.000 1.104 170 Q CA 1.122 56.814 55.803 -0.185 0.000 0.968 170 Q CB 0.032 28.677 28.738 -0.154 0.000 1.251 170 Q HN 0.139 nan 8.270 nan 0.000 0.411 171 T N 0.286 114.749 114.554 -0.152 0.000 3.041 171 T HA 0.096 4.447 4.350 0.002 0.000 0.321 171 T C 0.150 174.837 174.700 -0.020 0.000 1.184 171 T CA -0.236 61.816 62.100 -0.080 0.000 1.050 171 T CB 1.293 70.125 68.868 -0.061 0.000 1.159 171 T HN 0.816 nan 8.240 nan 0.000 0.469 172 D N 3.146 123.538 120.400 -0.013 0.000 2.149 172 D HA -0.005 4.636 4.640 0.002 0.000 0.201 172 D C 1.782 178.106 176.300 0.039 0.000 0.972 172 D CA 1.006 55.014 54.000 0.013 0.000 0.835 172 D CB -0.324 40.470 40.800 -0.009 0.000 0.966 172 D HN 0.557 nan 8.370 nan 0.000 0.476 173 A N 0.095 122.927 122.820 0.020 0.000 2.248 173 A HA -0.004 4.317 4.320 0.002 0.000 0.210 173 A C 1.693 179.300 177.584 0.038 0.000 1.174 173 A CA 0.080 52.119 52.037 0.005 0.000 0.750 173 A CB -1.340 17.639 19.000 -0.035 0.000 0.780 173 A HN 0.261 nan 8.150 nan 0.000 0.478 174 F N 1.103 121.016 119.950 -0.062 0.000 2.287 174 F HA -0.207 4.321 4.527 0.002 0.000 0.301 174 F C 1.669 177.456 175.800 -0.021 0.000 1.069 174 F CA 1.830 59.802 58.000 -0.048 0.000 1.372 174 F CB -0.005 38.958 39.000 -0.062 0.000 1.056 174 F HN 0.407 nan 8.300 nan 0.000 0.523 175 D N 0.099 120.417 120.400 -0.135 0.000 2.277 175 D HA -0.086 4.555 4.640 0.002 0.000 0.208 175 D C 1.482 177.674 176.300 -0.181 0.000 0.962 175 D CA 0.630 54.508 54.000 -0.204 0.000 0.865 175 D CB 0.017 40.778 40.800 -0.064 0.000 0.939 175 D HN 0.355 nan 8.370 nan 0.000 0.510 176 R N 0.227 120.650 120.500 -0.128 0.000 2.515 176 R HA 0.155 4.496 4.340 0.002 0.000 0.294 176 R C 0.280 176.517 176.300 -0.106 0.000 1.021 176 R CA -0.579 55.462 56.100 -0.099 0.000 1.081 176 R CB 0.302 30.563 30.300 -0.065 0.000 1.263 176 R HN 0.047 nan 8.270 nan 0.000 0.557 177 L N 2.683 123.810 121.223 -0.160 0.000 2.525 177 L HA -0.033 4.308 4.340 0.002 0.000 0.278 177 L C 0.087 176.907 176.870 -0.084 0.000 1.218 177 L CA 0.638 55.403 54.840 -0.126 0.000 0.878 177 L CB 0.312 42.247 42.059 -0.207 0.000 1.127 177 L HN 0.245 nan 8.230 nan 0.000 0.492 178 E N 5.366 125.545 120.200 -0.034 0.000 2.216 178 E HA 0.538 4.889 4.350 0.002 0.000 0.260 178 E C -1.251 175.367 176.600 0.030 0.000 0.880 178 E CA -0.936 55.460 56.400 -0.006 0.000 0.765 178 E CB 1.193 30.895 29.700 0.004 0.000 1.174 178 E HN 0.705 nan 8.360 nan 0.000 0.417 179 R N 2.119 122.638 120.500 0.033 0.000 2.740 179 R HA 0.551 4.892 4.340 0.002 0.000 0.282 179 R C -0.653 175.682 176.300 0.057 0.000 0.969 179 R CA -0.941 55.195 56.100 0.060 0.000 0.918 179 R CB 1.928 32.266 30.300 0.063 0.000 1.175 179 R HN 0.386 nan 8.270 nan 0.000 0.464 180 E N 1.690 121.933 120.200 0.072 0.000 2.299 180 E HA 0.461 4.812 4.350 0.002 0.000 0.265 180 E C -1.011 175.627 176.600 0.063 0.000 0.911 180 E CA -1.154 55.283 56.400 0.061 0.000 0.789 180 E CB 2.793 32.532 29.700 0.065 0.000 1.246 180 E HN 0.338 nan 8.360 nan 0.000 0.427 181 V N 2.555 122.500 119.914 0.051 0.000 2.525 181 V HA 0.416 4.537 4.120 0.002 0.000 0.299 181 V C -0.316 175.807 176.094 0.048 0.000 1.034 181 V CA -0.551 61.780 62.300 0.052 0.000 0.863 181 V CB 1.401 33.248 31.823 0.040 0.000 0.999 181 V HN 0.496 nan 8.190 nan 0.000 0.423 182 I N 5.185 125.788 120.570 0.056 0.000 2.378 182 I HA 0.550 4.721 4.170 0.002 0.000 0.291 182 I C -0.549 175.606 176.117 0.063 0.000 0.992 182 I CA -0.839 60.491 61.300 0.050 0.000 1.154 182 I CB 2.053 40.079 38.000 0.044 0.000 1.315 182 I HN 0.260 nan 8.210 nan 0.000 0.448 183 V N 4.997 124.945 119.914 0.056 0.000 2.513 183 V HA 0.841 4.962 4.120 0.002 0.000 0.299 183 V C 0.439 176.572 176.094 0.066 0.000 1.035 183 V CA -0.327 62.015 62.300 0.071 0.000 0.889 183 V CB 1.549 33.406 31.823 0.057 0.000 0.988 183 V HN 0.949 nan 8.190 nan 0.000 0.440 184 G N 1.472 110.324 108.800 0.086 0.000 2.766 184 G HA2 0.466 4.427 3.960 0.002 0.000 0.288 184 G HA3 0.466 4.427 3.960 0.002 0.000 0.288 184 G C -1.464 173.483 174.900 0.078 0.000 1.408 184 G CA -0.564 44.575 45.100 0.066 0.000 0.852 184 G HN 0.522 nan 8.290 nan 0.000 0.487 185 D N -0.031 120.401 120.400 0.053 0.000 2.346 185 D HA 0.407 5.048 4.640 0.002 0.000 0.267 185 D C 1.416 177.750 176.300 0.057 0.000 1.320 185 D CA 1.415 55.447 54.000 0.054 0.000 0.951 185 D CB -0.101 40.718 40.800 0.031 0.000 1.079 185 D HN 1.257 nan 8.370 nan 0.000 0.509 186 G N 3.485 112.343 108.800 0.098 0.000 2.179 186 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 186 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 186 G C 0.245 175.178 174.900 0.054 0.000 1.010 186 G CA 0.532 45.682 45.100 0.085 0.000 0.736 186 G HN 0.605 nan 8.290 nan 0.000 0.513 187 E N -0.882 119.417 120.200 0.164 0.000 2.335 187 E HA 0.666 5.017 4.350 0.002 0.000 0.280 187 E C -0.864 175.908 176.600 0.288 0.000 0.918 187 E CA -0.982 55.529 56.400 0.186 0.000 0.765 187 E CB 1.559 31.296 29.700 0.062 0.000 1.218 187 E HN 0.240 nan 8.360 nan 0.000 0.425 188 I N 2.982 123.796 120.570 0.405 0.000 2.569 188 I HA 0.312 4.482 4.170 0.002 0.000 0.290 188 I C -0.747 175.513 176.117 0.237 0.000 1.088 188 I CA -0.639 60.829 61.300 0.281 0.000 1.047 188 I CB 2.172 40.310 38.000 0.231 0.000 1.237 188 I HN 0.426 nan 8.210 nan 0.000 0.421 189 Q N 4.210 124.100 119.800 0.150 0.000 2.356 189 Q HA 0.758 5.099 4.340 0.002 0.000 0.270 189 Q C -1.055 175.012 176.000 0.113 0.000 1.058 189 Q CA -0.904 54.979 55.803 0.134 0.000 0.802 189 Q CB 3.145 31.940 28.738 0.095 0.000 1.303 189 Q HN 0.750 nan 8.270 nan 0.000 0.444 190 A N 3.516 126.412 122.820 0.127 0.000 2.287 190 A HA 0.599 4.920 4.320 0.002 0.000 0.317 190 A C -0.958 176.707 177.584 0.136 0.000 1.220 190 A CA -0.552 51.556 52.037 0.117 0.000 0.835 190 A CB 0.573 19.645 19.000 0.119 0.000 1.180 190 A HN 0.506 nan 8.150 nan 0.000 0.500 191 L N 2.522 123.820 121.223 0.126 0.000 2.322 191 L HA 0.631 4.972 4.340 0.002 0.000 0.279 191 L C -0.012 176.952 176.870 0.158 0.000 1.036 191 L CA 0.084 55.016 54.840 0.155 0.000 0.807 191 L CB 1.084 43.225 42.059 0.136 0.000 1.226 191 L HN 0.784 nan 8.230 nan 0.000 0.433 192 M N 3.047 122.766 119.600 0.197 0.000 2.326 192 M HA 0.416 4.897 4.480 0.002 0.000 0.292 192 M C -0.979 175.420 176.300 0.165 0.000 1.081 192 M CA -0.529 54.867 55.300 0.160 0.000 0.919 192 M CB 3.015 35.708 32.600 0.154 0.000 1.634 192 M HN 0.405 nan 8.290 nan 0.000 0.451 193 K N 4.139 124.585 120.400 0.077 0.000 2.507 193 K HA 0.616 4.937 4.320 0.002 0.000 0.252 193 K C -1.207 175.327 176.600 -0.109 0.000 0.943 193 K CA -0.362 55.897 56.287 -0.046 0.000 0.808 193 K CB 2.265 34.779 32.500 0.022 0.000 1.142 193 K HN 0.636 nan 8.250 nan 0.000 0.426 194 I N 5.391 125.840 120.570 -0.200 0.000 2.442 194 I HA 0.227 4.398 4.170 0.002 0.000 0.279 194 I C -2.150 173.828 176.117 -0.231 0.000 1.081 194 I CA -1.985 59.225 61.300 -0.150 0.000 1.197 194 I CB 0.799 38.745 38.000 -0.089 0.000 1.394 194 I HN 0.285 nan 8.210 nan 0.000 0.488 195 P HA 0.190 nan 4.420 nan 0.000 0.281 195 P C 0.211 177.436 177.300 -0.125 0.000 1.249 195 P CA 0.146 63.133 63.100 -0.188 0.000 0.810 195 P CB 1.288 32.909 31.700 -0.131 0.000 1.008 196 G N 0.493 109.226 108.800 -0.113 0.000 2.329 196 G HA2 0.191 4.152 3.960 0.002 0.000 0.204 196 G HA3 0.191 4.152 3.960 0.002 0.000 0.204 196 G C 0.209 175.067 174.900 -0.069 0.000 0.435 196 G CA 0.052 45.106 45.100 -0.076 0.000 0.977 196 G HN 0.939 nan 8.290 nan 0.000 0.366 197 G N 0.638 109.396 108.800 -0.070 0.000 2.316 197 G HA2 0.815 4.775 3.960 0.002 0.000 0.296 197 G HA3 0.815 4.775 3.960 0.002 0.000 0.296 197 G C -0.177 174.685 174.900 -0.064 0.000 1.399 197 G CA 0.416 45.480 45.100 -0.060 0.000 0.833 197 G HN 1.948 nan 8.290 nan 0.000 0.565 198 T N 0.439 114.960 114.554 -0.057 0.000 2.913 198 T HA 0.676 5.027 4.350 0.002 0.000 0.297 198 T C -2.040 172.614 174.700 -0.077 0.000 1.029 198 T CA -0.987 61.077 62.100 -0.060 0.000 1.104 198 T CB 1.697 70.535 68.868 -0.051 0.000 0.964 198 T HN 0.506 nan 8.240 nan 0.000 0.532 199 P HA 0.241 nan 4.420 nan 0.000 0.277 199 P C 0.102 177.329 177.300 -0.121 0.000 1.240 199 P CA -0.572 62.461 63.100 -0.111 0.000 0.798 199 P CB 0.892 32.525 31.700 -0.112 0.000 0.979 200 S N 0.549 116.156 115.700 -0.155 0.000 2.617 200 S HA 0.068 4.538 4.470 0.002 0.000 0.259 200 S C 1.590 176.086 174.600 -0.173 0.000 1.301 200 S CA -0.570 57.535 58.200 -0.158 0.000 0.984 200 S CB -0.411 62.677 63.200 -0.187 0.000 0.954 200 S HN 0.233 nan 8.310 nan 0.000 0.572 201 V N 0.727 120.555 119.914 -0.143 0.000 2.324 201 V HA -0.165 3.956 4.120 0.002 0.000 0.250 201 V C 2.345 178.318 176.094 -0.202 0.000 1.060 201 V CA 2.079 64.305 62.300 -0.124 0.000 1.042 201 V CB -1.217 30.567 31.823 -0.066 0.000 0.650 201 V HN 0.786 nan 8.190 nan 0.000 0.450 202 L N -0.679 120.350 121.223 -0.323 0.000 2.027 202 L HA -0.109 4.232 4.340 0.002 0.000 0.206 202 L C 2.344 178.704 176.870 -0.850 0.000 1.074 202 L CA 2.027 56.514 54.840 -0.589 0.000 0.745 202 L CB -0.552 41.011 42.059 -0.827 0.000 0.898 202 L HN 0.154 nan 8.230 nan 0.000 0.433 203 M N -0.374 118.820 119.600 -0.677 0.000 2.117 203 M HA -0.130 4.350 4.480 0.002 0.000 0.262 203 M C 2.449 178.594 176.300 -0.258 0.000 1.065 203 M CA 1.766 56.758 55.300 -0.513 0.000 1.114 203 M CB -1.925 30.507 32.600 -0.281 0.000 1.361 203 M HN 0.431 nan 8.290 nan 0.000 0.408 204 A N 0.425 123.124 122.820 -0.203 0.000 1.940 204 A HA -0.187 4.134 4.320 0.002 0.000 0.219 204 A C 2.291 179.837 177.584 -0.062 0.000 1.176 204 A CA 1.706 53.679 52.037 -0.107 0.000 0.631 204 A CB -0.552 18.395 19.000 -0.089 0.000 0.814 204 A HN 0.526 nan 8.150 nan 0.000 0.446 205 K N -1.139 119.212 120.400 -0.081 0.000 2.155 205 K HA 0.024 4.345 4.320 0.002 0.000 0.203 205 K C 1.713 178.418 176.600 0.175 0.000 1.052 205 K CA 1.110 57.417 56.287 0.033 0.000 0.948 205 K CB -0.310 32.210 32.500 0.032 0.000 0.728 205 K HN 0.627 nan 8.250 nan 0.000 0.448 206 F N 1.153 121.035 119.950 -0.114 0.000 2.102 206 F HA -0.153 4.375 4.527 0.001 0.000 0.298 206 F C 1.742 177.327 175.800 -0.359 0.000 1.105 206 F CA 0.506 58.321 58.000 -0.309 0.000 1.239 206 F CB -0.035 38.692 39.000 -0.456 0.000 0.991 206 F HN -0.055 nan 8.300 nan 0.000 0.474 207 L N 0.071 121.280 121.223 -0.023 0.000 2.627 207 L HA 0.099 4.440 4.340 0.002 0.000 0.232 207 L C 0.065 176.926 176.870 -0.015 0.000 1.150 207 L CA 0.102 54.908 54.840 -0.058 0.000 0.917 207 L CB -0.586 41.444 42.059 -0.048 0.000 1.104 207 L HN 0.096 nan 8.230 nan 0.000 0.445 208 R N 0.739 121.252 120.500 0.022 0.000 3.059 208 R HA -0.162 4.179 4.340 0.002 0.000 0.251 208 R C 0.743 177.051 176.300 0.013 0.000 0.886 208 R CA 0.421 56.542 56.100 0.035 0.000 0.634 208 R CB -2.124 28.200 30.300 0.039 0.000 1.282 208 R HN 0.589 nan 8.270 nan 0.000 0.487 209 G N -0.308 108.494 108.800 0.004 0.000 2.342 209 G HA2 -0.106 3.855 3.960 0.002 0.000 0.267 209 G HA3 -0.106 3.855 3.960 0.002 0.000 0.267 209 G C 0.163 175.056 174.900 -0.012 0.000 0.922 209 G CA 0.167 45.263 45.100 -0.007 0.000 1.342 209 G HN 0.855 nan 8.290 nan 0.000 0.430 210 A N 1.538 124.345 122.820 -0.022 0.000 2.282 210 A HA 0.800 5.121 4.320 0.002 0.000 0.319 210 A C 0.690 178.260 177.584 -0.024 0.000 1.121 210 A CA -0.478 51.546 52.037 -0.022 0.000 0.836 210 A CB 1.061 20.044 19.000 -0.028 0.000 1.146 210 A HN 0.846 nan 8.150 nan 0.000 0.494 211 N N 0.966 119.655 118.700 -0.019 0.000 2.757 211 N HA 0.241 4.982 4.740 0.002 0.000 0.296 211 N C -1.195 174.304 175.510 -0.018 0.000 1.874 211 N CA 0.325 53.363 53.050 -0.019 0.000 0.885 211 N CB 0.644 39.123 38.487 -0.014 0.000 1.242 211 N HN 0.844 nan 8.380 nan 0.000 0.488 212 T N -1.489 113.051 114.554 -0.023 0.000 3.097 212 T HA 0.466 4.817 4.350 0.002 0.000 0.332 212 T C -3.177 171.506 174.700 -0.029 0.000 1.269 212 T CA -1.290 60.797 62.100 -0.021 0.000 1.076 212 T CB 1.843 70.703 68.868 -0.014 0.000 1.209 212 T HN -0.092 nan 8.240 nan 0.000 0.474 213 P HA 0.386 nan 4.420 nan 0.000 0.264 213 P C -0.775 176.497 177.300 -0.046 0.000 1.183 213 P CA -0.284 62.792 63.100 -0.039 0.000 0.763 213 P CB 0.527 32.207 31.700 -0.033 0.000 0.807 214 V N 2.761 122.634 119.914 -0.069 0.000 3.102 214 V HA 0.374 4.495 4.120 0.002 0.000 0.312 214 V C -0.558 175.442 176.094 -0.156 0.000 1.135 214 V CA -0.616 61.632 62.300 -0.087 0.000 1.022 214 V CB 2.535 34.312 31.823 -0.077 0.000 1.056 214 V HN 0.356 nan 8.190 nan 0.000 0.436 215 D N 1.915 122.176 120.400 -0.231 0.000 2.303 215 D HA 0.699 5.340 4.640 0.002 0.000 0.236 215 D C -0.171 175.698 176.300 -0.718 0.000 1.068 215 D CA 0.121 53.828 54.000 -0.488 0.000 0.830 215 D CB 1.898 42.363 40.800 -0.559 0.000 1.109 215 D HN 0.798 nan 8.370 nan 0.000 0.496 216 A N 2.710 125.138 122.820 -0.654 0.000 2.311 216 A HA 0.759 5.079 4.320 0.002 0.000 0.334 216 A C -1.081 176.138 177.584 -0.609 0.000 1.139 216 A CA -0.735 51.026 52.037 -0.461 0.000 0.830 216 A CB 1.391 20.261 19.000 -0.216 0.000 1.234 216 A HN 0.494 nan 8.150 nan 0.000 0.483 217 W N 1.163 122.484 121.300 0.036 0.000 2.900 217 W HA 0.361 5.021 4.660 0.001 0.000 0.336 217 W C -1.129 175.437 176.519 0.078 0.000 1.064 217 W CA -0.787 56.611 57.345 0.089 0.000 1.237 217 W CB 2.007 31.566 29.460 0.166 0.000 1.391 217 W HN 0.673 nan 8.180 nan 0.000 0.468 218 N N 3.055 121.942 118.700 0.312 0.000 2.716 218 N HA 0.147 4.888 4.740 0.002 0.000 0.253 218 N C -1.055 174.621 175.510 0.277 0.000 1.170 218 N CA -0.283 52.912 53.050 0.242 0.000 0.807 218 N CB 1.486 40.066 38.487 0.156 0.000 1.183 218 N HN 0.258 nan 8.380 nan 0.000 0.524 219 D N 1.205 121.815 120.400 0.349 0.000 2.272 219 D HA 0.530 5.171 4.640 0.002 0.000 0.247 219 D C -0.025 176.440 176.300 0.274 0.000 0.990 219 D CA -0.248 53.929 54.000 0.296 0.000 0.931 219 D CB 2.377 43.350 40.800 0.288 0.000 1.195 219 D HN 0.295 nan 8.370 nan 0.000 0.477 220 I N -0.022 120.681 120.570 0.223 0.000 2.692 220 I HA 0.281 4.452 4.170 0.002 0.000 0.293 220 I C -1.304 174.938 176.117 0.208 0.000 1.200 220 I CA -0.746 60.692 61.300 0.231 0.000 1.036 220 I CB 1.889 40.031 38.000 0.235 0.000 1.258 220 I HN 0.101 nan 8.210 nan 0.000 0.421 221 R N 6.404 127.026 120.500 0.203 0.000 2.338 221 R HA 0.327 4.668 4.340 0.002 0.000 0.317 221 R C -2.092 174.367 176.300 0.266 0.000 0.968 221 R CA -0.538 55.671 56.100 0.181 0.000 0.849 221 R CB 1.294 31.634 30.300 0.066 0.000 1.128 221 R HN 0.700 nan 8.270 nan 0.000 0.448 222 W N 5.843 127.206 121.300 0.106 0.000 2.573 222 W HA 0.431 5.092 4.660 0.001 0.000 0.326 222 W C -1.304 175.284 176.519 0.116 0.000 1.049 222 W CA -0.559 56.866 57.345 0.134 0.000 1.220 222 W CB 1.310 30.842 29.460 0.120 0.000 1.373 222 W HN 0.464 nan 8.180 nan 0.000 0.507 223 N N 4.579 122.782 118.700 -0.827 0.000 2.272 223 N HA 0.162 4.903 4.740 0.002 0.000 0.305 223 N C -1.173 173.445 175.510 -1.487 0.000 1.103 223 N CA -0.900 51.602 53.050 -0.913 0.000 0.791 223 N CB 2.053 40.337 38.487 -0.338 0.000 1.356 223 N HN 0.566 nan 8.380 nan 0.000 0.486 224 K N 1.762 121.464 120.400 -1.163 0.000 2.369 224 K HA -0.209 4.112 4.320 0.002 0.000 0.245 224 K C 0.260 176.662 176.600 -0.329 0.000 1.112 224 K CA 0.521 56.427 56.287 -0.635 0.000 1.179 224 K CB -0.285 32.082 32.500 -0.221 0.000 0.734 224 K HN 0.446 nan 8.250 nan 0.000 0.502 225 V N 1.052 121.046 119.914 0.134 0.000 0.664 225 V HA -0.397 3.724 4.120 0.002 0.000 0.092 225 V C 0.332 176.797 176.094 0.620 0.000 1.163 225 V CA 1.855 64.392 62.300 0.395 0.000 3.184 225 V CB -1.605 30.269 31.823 0.085 0.000 0.393 225 V HN 1.131 nan 8.190 nan 0.000 0.378 226 S N 0.031 115.956 115.700 0.373 0.000 2.801 226 S HA 0.792 5.263 4.470 0.002 0.000 0.236 226 S C -0.481 174.330 174.600 0.351 0.000 0.852 226 S CA 0.523 59.024 58.200 0.501 0.000 1.089 226 S CB 0.987 64.562 63.200 0.625 0.000 1.376 226 S HN 2.131 nan 8.310 nan 0.000 0.470 227 A N 1.935 124.880 122.820 0.207 0.000 2.287 227 A HA 0.888 5.209 4.320 0.002 0.000 0.317 227 A C -0.459 177.352 177.584 0.379 0.000 1.220 227 A CA -0.473 51.758 52.037 0.322 0.000 0.835 227 A CB 0.741 19.992 19.000 0.418 0.000 1.180 227 A HN 0.593 nan 8.150 nan 0.000 0.500 228 M N 1.878 121.791 119.600 0.520 0.000 2.591 228 M HA 0.593 5.074 4.480 0.002 0.000 0.306 228 M C -1.275 175.375 176.300 0.583 0.000 1.190 228 M CA -0.709 54.890 55.300 0.498 0.000 0.889 228 M CB 2.491 35.373 32.600 0.470 0.000 1.728 228 M HN 0.555 nan 8.290 nan 0.000 0.458 229 L N 3.679 125.128 121.223 0.376 0.000 2.441 229 L HA 0.563 4.904 4.340 0.002 0.000 0.270 229 L C -1.002 176.047 176.870 0.298 0.000 0.973 229 L CA -0.290 54.737 54.840 0.311 0.000 0.842 229 L CB 1.118 43.135 42.059 -0.069 0.000 1.239 229 L HN 0.829 nan 8.230 nan 0.000 0.406 230 N N 3.484 122.423 118.700 0.398 0.000 2.502 230 N HA 0.485 5.226 4.740 0.002 0.000 0.280 230 N C -1.349 174.395 175.510 0.391 0.000 1.223 230 N CA -0.452 52.816 53.050 0.363 0.000 0.966 230 N CB 1.058 39.760 38.487 0.360 0.000 1.203 230 N HN 0.427 nan 8.380 nan 0.000 0.565 231 F N 0.435 120.498 119.950 0.188 0.000 2.716 231 F HA 0.489 5.017 4.527 0.002 0.000 0.354 231 F C -1.633 174.297 175.800 0.217 0.000 1.168 231 F CA -1.142 56.956 58.000 0.164 0.000 1.045 231 F CB 0.612 39.657 39.000 0.074 0.000 1.311 231 F HN 0.306 nan 8.300 nan 0.000 0.477 232 I N 5.467 125.980 120.570 -0.095 0.000 2.330 232 I HA 0.690 4.861 4.170 0.002 0.000 0.289 232 I C 0.008 176.026 176.117 -0.164 0.000 1.001 232 I CA -0.522 60.764 61.300 -0.023 0.000 1.193 232 I CB 0.680 38.766 38.000 0.144 0.000 1.345 232 I HN 0.679 nan 8.210 nan 0.000 0.461 233 A N 5.927 128.691 122.820 -0.094 0.000 2.515 233 A HA 0.885 5.206 4.320 0.002 0.000 0.296 233 A C -1.341 176.395 177.584 0.255 0.000 1.094 233 A CA -0.678 51.369 52.037 0.017 0.000 0.718 233 A CB 2.558 21.467 19.000 -0.152 0.000 1.307 233 A HN 0.509 nan 8.150 nan 0.000 0.408 234 V N -0.319 119.737 119.914 0.237 0.000 2.891 234 V HA 0.869 4.990 4.120 0.002 0.000 0.304 234 V C -0.892 175.306 176.094 0.172 0.000 1.171 234 V CA 0.468 62.865 62.300 0.163 0.000 0.943 234 V CB 1.532 33.391 31.823 0.060 0.000 1.037 234 V HN 2.499 nan 8.190 nan 0.000 0.427 235 A N 6.907 129.833 122.820 0.176 0.000 2.604 235 A HA 0.917 5.238 4.320 0.002 0.000 0.295 235 A C -3.196 174.444 177.584 0.093 0.000 1.067 235 A CA -1.274 50.860 52.037 0.162 0.000 0.683 235 A CB 2.171 21.345 19.000 0.290 0.000 1.281 235 A HN 0.710 nan 8.150 nan 0.000 0.407 236 P HA -0.045 nan 4.420 nan 0.000 0.253 236 P C 0.577 177.904 177.300 0.044 0.000 1.170 236 P CA 1.068 64.189 63.100 0.035 0.000 0.806 236 P CB 0.180 31.899 31.700 0.032 0.000 0.775 237 E N 3.064 123.269 120.200 0.009 0.000 3.663 237 E HA -0.254 4.097 4.350 0.002 0.000 0.395 237 E C 1.208 177.842 176.600 0.057 0.000 1.614 237 E CA 2.200 58.602 56.400 0.003 0.000 1.871 237 E CB -1.489 28.211 29.700 0.000 0.000 1.668 237 E HN 0.659 nan 8.360 nan 0.000 0.410 238 G N 1.775 110.609 108.800 0.057 0.000 2.686 238 G HA2 0.163 4.124 3.960 0.002 0.000 0.280 238 G HA3 0.163 4.124 3.960 0.002 0.000 0.280 238 G C -0.072 174.897 174.900 0.115 0.000 0.666 238 G CA 1.079 46.233 45.100 0.090 0.000 2.114 238 G HN 0.353 nan 8.290 nan 0.000 0.553 239 T N -0.255 114.410 114.554 0.184 0.000 2.861 239 T HA 0.532 4.883 4.350 0.002 0.000 0.287 239 T C -2.861 171.958 174.700 0.198 0.000 1.003 239 T CA -2.039 60.163 62.100 0.170 0.000 0.977 239 T CB 2.565 71.532 68.868 0.166 0.000 0.996 239 T HN -0.031 nan 8.240 nan 0.000 0.448 240 P HA 0.036 nan 4.420 nan 0.000 0.255 240 P C 0.994 178.250 177.300 -0.073 0.000 1.173 240 P CA -0.013 63.105 63.100 0.030 0.000 0.780 240 P CB 0.476 32.182 31.700 0.011 0.000 0.758 241 K N 4.276 124.517 120.400 -0.265 0.000 2.107 241 K HA -0.289 4.032 4.320 0.002 0.000 0.211 241 K C 1.311 177.630 176.600 -0.469 0.000 1.049 241 K CA 1.597 57.324 56.287 -0.933 0.000 0.927 241 K CB 0.070 31.841 32.500 -1.215 0.000 0.714 241 K HN 0.355 nan 8.250 nan 0.000 0.452 242 E N 1.011 121.057 120.200 -0.256 0.000 2.012 242 E HA -0.226 4.125 4.350 0.002 0.000 0.197 242 E C 1.582 178.179 176.600 -0.005 0.000 1.007 242 E CA 1.449 57.769 56.400 -0.134 0.000 0.816 242 E CB -0.479 29.160 29.700 -0.102 0.000 0.762 242 E HN 0.548 nan 8.360 nan 0.000 0.451 243 Q N 1.679 121.482 119.800 0.005 0.000 2.425 243 Q HA 0.016 4.357 4.340 0.002 0.000 0.213 243 Q C 0.183 176.234 176.000 0.086 0.000 0.950 243 Q CA -0.089 55.746 55.803 0.054 0.000 0.979 243 Q CB -0.351 28.407 28.738 0.033 0.000 0.997 243 Q HN 0.121 nan 8.270 nan 0.000 0.509 244 S N -0.883 114.892 115.700 0.125 0.000 2.654 244 S HA 0.445 4.916 4.470 0.002 0.000 0.283 244 S C 0.095 174.818 174.600 0.205 0.000 1.180 244 S CA -0.886 57.410 58.200 0.159 0.000 1.021 244 S CB 1.308 64.603 63.200 0.159 0.000 1.018 244 S HN 0.218 nan 8.310 nan 0.000 0.532 245 I N 4.181 124.795 120.570 0.074 0.000 2.517 245 I HA 0.218 4.389 4.170 0.002 0.000 0.285 245 I C 0.617 176.716 176.117 -0.031 0.000 1.106 245 I CA 0.118 61.377 61.300 -0.068 0.000 1.402 245 I CB -0.059 37.771 38.000 -0.283 0.000 1.399 245 I HN 0.777 nan 8.210 nan 0.000 0.535 246 H N 3.330 122.435 119.070 0.058 0.000 2.977 246 H HA 0.527 5.084 4.556 0.002 0.000 0.350 246 H C -1.566 173.846 175.328 0.140 0.000 1.238 246 H CA -1.009 55.025 56.048 -0.023 0.000 1.124 246 H CB 1.879 31.519 29.762 -0.203 0.000 1.866 246 H HN 0.365 nan 8.280 nan 0.000 0.550 247 S N 1.143 116.958 115.700 0.193 0.000 2.707 247 S HA 0.380 4.851 4.470 0.002 0.000 0.303 247 S C -0.847 173.906 174.600 0.256 0.000 1.132 247 S CA -0.842 57.467 58.200 0.181 0.000 1.046 247 S CB 0.558 63.791 63.200 0.054 0.000 1.004 247 S HN 0.587 nan 8.310 nan 0.000 0.483 248 R N 3.002 123.689 120.500 0.312 0.000 2.210 248 R HA 0.413 4.754 4.340 0.002 0.000 0.338 248 R C 0.649 177.089 176.300 0.234 0.000 1.062 248 R CA -0.282 55.986 56.100 0.280 0.000 0.902 248 R CB 0.995 31.394 30.300 0.165 0.000 1.050 248 R HN 0.642 nan 8.270 nan 0.000 0.461 249 G N 1.877 110.862 108.800 0.309 0.000 2.325 249 G HA2 0.157 4.118 3.960 0.002 0.000 0.298 249 G HA3 0.157 4.118 3.960 0.002 0.000 0.298 249 G C -0.274 174.806 174.900 0.300 0.000 1.134 249 G CA -0.285 45.005 45.100 0.317 0.000 0.876 249 G HN 0.364 nan 8.290 nan 0.000 0.452 250 T N 3.080 117.705 114.554 0.119 0.000 2.749 250 T HA 0.319 4.670 4.350 0.002 0.000 0.295 250 T C -0.442 174.217 174.700 -0.068 0.000 0.936 250 T CA 0.085 62.303 62.100 0.196 0.000 1.060 250 T CB 0.240 69.179 68.868 0.118 0.000 0.904 250 T HN 0.497 nan 8.240 nan 0.000 0.500 251 H N 3.896 123.246 119.070 0.466 0.000 2.917 251 H HA 0.360 4.917 4.556 0.002 0.000 0.279 251 H C -0.652 174.932 175.328 0.426 0.000 1.211 251 H CA -0.323 56.050 56.048 0.542 0.000 1.534 251 H CB 0.625 30.691 29.762 0.506 0.000 1.581 251 H HN 0.474 nan 8.280 nan 0.000 0.510 252 I N 4.051 124.897 120.570 0.459 0.000 2.406 252 I HA 0.276 4.447 4.170 0.002 0.000 0.290 252 I C -0.262 176.093 176.117 0.397 0.000 0.999 252 I CA -0.616 60.885 61.300 0.335 0.000 1.124 252 I CB 2.239 40.294 38.000 0.091 0.000 1.289 252 I HN 0.170 nan 8.210 nan 0.000 0.441 253 L N 5.427 126.837 121.223 0.311 0.000 2.325 253 L HA 0.647 4.988 4.340 0.002 0.000 0.278 253 L C -0.348 176.725 176.870 0.338 0.000 1.023 253 L CA -0.374 54.630 54.840 0.274 0.000 0.811 253 L CB 1.998 44.181 42.059 0.207 0.000 1.249 253 L HN 0.508 nan 8.230 nan 0.000 0.431 254 T N 2.395 117.123 114.554 0.291 0.000 2.949 254 T HA 0.348 4.699 4.350 0.002 0.000 0.300 254 T C -2.653 172.024 174.700 -0.038 0.000 0.988 254 T CA -1.246 60.964 62.100 0.183 0.000 0.993 254 T CB 1.998 71.070 68.868 0.340 0.000 0.984 254 T HN 0.210 nan 8.240 nan 0.000 0.442 255 P HA 0.144 nan 4.420 nan 0.000 0.266 255 P C 0.543 177.621 177.300 -0.369 0.000 1.195 255 P CA 0.118 62.963 63.100 -0.424 0.000 0.768 255 P CB 1.162 32.396 31.700 -0.775 0.000 0.838 256 E N 1.691 121.737 120.200 -0.257 0.000 2.182 256 E HA 0.024 4.375 4.350 0.002 0.000 0.195 256 E C 0.332 176.867 176.600 -0.107 0.000 0.933 256 E CA 0.635 56.912 56.400 -0.205 0.000 0.940 256 E CB 0.377 29.903 29.700 -0.289 0.000 0.945 256 E HN 0.565 nan 8.360 nan 0.000 0.477 257 T N -1.921 112.650 114.554 0.029 0.000 2.773 257 T HA 0.242 4.593 4.350 0.002 0.000 0.278 257 T C 0.722 175.629 174.700 0.345 0.000 1.011 257 T CA -0.404 61.813 62.100 0.195 0.000 1.014 257 T CB 1.254 70.190 68.868 0.114 0.000 1.293 257 T HN -0.001 nan 8.240 nan 0.000 0.554 258 E N 0.392 120.755 120.200 0.271 0.000 2.204 258 E HA 0.082 4.433 4.350 0.002 0.000 0.195 258 E C 1.381 178.052 176.600 0.119 0.000 0.990 258 E CA 1.471 57.951 56.400 0.134 0.000 0.821 258 E CB -0.628 29.050 29.700 -0.037 0.000 0.750 258 E HN 0.769 nan 8.360 nan 0.000 0.477 259 A N -0.268 122.606 122.820 0.090 0.000 2.606 259 A HA 0.456 4.777 4.320 0.002 0.000 0.290 259 A C -0.100 177.498 177.584 0.024 0.000 1.174 259 A CA 0.192 52.259 52.037 0.051 0.000 0.958 259 A CB 0.071 19.089 19.000 0.030 0.000 1.194 259 A HN 0.173 nan 8.150 nan 0.000 0.526 260 S N -1.053 114.657 115.700 0.018 0.000 2.570 260 S HA 0.742 5.213 4.470 0.002 0.000 0.270 260 S C -0.591 173.921 174.600 -0.147 0.000 1.149 260 S CA -0.261 57.884 58.200 -0.093 0.000 0.837 260 S CB 1.289 64.460 63.200 -0.048 0.000 1.124 260 S HN 1.423 nan 8.310 nan 0.000 0.465 261 C N 0.174 119.286 119.300 -0.313 0.000 3.288 261 C HA 0.776 5.237 4.460 0.002 0.000 0.318 261 C C -1.187 173.565 174.990 -0.396 0.000 1.356 261 C CA -0.749 58.097 59.018 -0.286 0.000 1.359 261 C CB 0.640 28.345 27.740 -0.059 0.000 1.688 261 C HN 1.026 nan 8.230 nan 0.000 0.467 262 H N 0.434 119.488 119.070 -0.026 0.000 2.458 262 H HA 0.409 4.966 4.556 0.002 0.000 0.330 262 H C -1.469 173.765 175.328 -0.158 0.000 1.111 262 H CA 0.119 56.128 56.048 -0.065 0.000 1.245 262 H CB 1.436 31.256 29.762 0.098 0.000 1.456 262 H HN 0.848 nan 8.280 nan 0.000 0.488 263 Y N 3.629 123.671 120.300 -0.429 0.000 2.338 263 Y HA 0.258 4.810 4.550 0.003 0.000 0.328 263 Y C -1.360 174.301 175.900 -0.398 0.000 0.965 263 Y CA -1.000 56.951 58.100 -0.249 0.000 1.208 263 Y CB 0.654 39.052 38.460 -0.102 0.000 1.132 263 Y HN 0.402 nan 8.280 nan 0.000 0.469 264 F N 7.606 127.822 119.950 0.443 0.000 2.404 264 F HA 0.398 4.925 4.527 0.000 0.000 0.354 264 F C -0.567 175.303 175.800 0.116 0.000 1.122 264 F CA -0.908 57.152 58.000 0.100 0.000 1.080 264 F CB 0.716 39.707 39.000 -0.016 0.000 1.131 264 F HN 0.344 nan 8.300 nan 0.000 0.471 265 F N 0.408 120.365 119.950 0.011 0.000 2.593 265 F HA 1.040 5.568 4.527 0.001 0.000 0.320 265 F C -0.302 175.447 175.800 -0.084 0.000 1.060 265 F CA -1.567 56.358 58.000 -0.126 0.000 0.940 265 F CB 1.705 40.505 39.000 -0.333 0.000 1.268 265 F HN 0.630 nan 8.300 nan 0.000 0.475 266 G N -0.160 108.694 108.800 0.089 0.000 2.576 266 G HA2 0.502 4.462 3.960 0.002 0.000 0.290 266 G HA3 0.502 4.462 3.960 0.002 0.000 0.290 266 G C -2.177 172.795 174.900 0.120 0.000 1.442 266 G CA -0.826 44.324 45.100 0.083 0.000 0.792 266 G HN 0.913 nan 8.290 nan 0.000 0.491 267 S N -0.602 115.172 115.700 0.124 0.000 2.672 267 S HA 0.687 5.158 4.470 0.002 0.000 0.291 267 S C -0.632 174.013 174.600 0.075 0.000 1.145 267 S CA -0.440 57.835 58.200 0.125 0.000 1.013 267 S CB 1.319 64.604 63.200 0.142 0.000 1.017 267 S HN 0.783 nan 8.310 nan 0.000 0.487 268 S N 4.806 120.558 115.700 0.086 0.000 2.532 268 S HA 0.436 4.907 4.470 0.002 0.000 0.318 268 S C -0.080 174.648 174.600 0.213 0.000 1.083 268 S CA -0.901 57.354 58.200 0.091 0.000 1.131 268 S CB 0.414 63.585 63.200 -0.048 0.000 0.973 268 S HN 0.817 nan 8.310 nan 0.000 0.468 269 R N 1.888 122.433 120.500 0.076 0.000 2.668 269 R HA 0.465 4.806 4.340 0.002 0.000 0.279 269 R C 0.061 176.225 176.300 -0.227 0.000 0.976 269 R CA -0.858 55.152 56.100 -0.149 0.000 0.978 269 R CB 0.488 30.329 30.300 -0.765 0.000 1.133 269 R HN 0.639 nan 8.270 nan 0.000 0.484 270 N N 1.230 119.709 118.700 -0.370 0.000 2.273 270 N HA 0.129 4.870 4.740 0.002 0.000 0.231 270 N C -1.087 174.289 175.510 -0.223 0.000 1.134 270 N CA -0.727 52.036 53.050 -0.478 0.000 0.856 270 N CB 0.246 38.303 38.487 -0.717 0.000 1.068 270 N HN 0.499 nan 8.380 nan 0.000 0.510 271 F N -2.900 116.896 119.950 -0.258 0.000 2.588 271 F HA 0.710 5.238 4.527 0.003 0.000 0.310 271 F C 0.733 176.452 175.800 -0.134 0.000 1.082 271 F CA -1.003 56.884 58.000 -0.189 0.000 0.929 271 F CB 1.167 40.047 39.000 -0.199 0.000 1.254 271 F HN -0.081 nan 8.300 nan 0.000 0.455 272 G N 2.726 111.548 108.800 0.036 0.000 2.356 272 G HA2 -0.304 3.657 3.960 0.002 0.000 0.296 272 G HA3 -0.304 3.657 3.960 0.002 0.000 0.296 272 G C 0.710 175.533 174.900 -0.129 0.000 1.022 272 G CA 0.688 45.778 45.100 -0.016 0.000 0.961 272 G HN 0.894 nan 8.290 nan 0.000 0.510 273 I N -0.415 120.075 120.570 -0.134 0.000 2.113 273 I HA -0.138 4.033 4.170 0.002 0.000 0.242 273 I C 1.216 177.285 176.117 -0.080 0.000 1.064 273 I CA 1.686 62.909 61.300 -0.129 0.000 1.320 273 I CB -0.135 37.803 38.000 -0.102 0.000 1.028 273 I HN 0.155 nan 8.210 nan 0.000 0.406 274 D N 1.552 121.921 120.400 -0.050 0.000 2.943 274 D HA 0.112 4.753 4.640 0.002 0.000 0.249 274 D C -0.452 175.837 176.300 -0.019 0.000 1.231 274 D CA 0.301 54.283 54.000 -0.030 0.000 0.979 274 D CB 0.009 40.797 40.800 -0.020 0.000 1.053 274 D HN 0.175 nan 8.370 nan 0.000 0.504 275 D N 1.272 121.658 120.400 -0.023 0.000 2.421 275 D HA 0.115 4.756 4.640 0.002 0.000 0.254 275 D C -1.785 174.515 176.300 -0.000 0.000 1.238 275 D CA -1.867 52.131 54.000 -0.004 0.000 0.919 275 D CB 2.480 43.285 40.800 0.008 0.000 1.152 275 D HN -0.048 nan 8.370 nan 0.000 0.552 276 P HA -0.094 nan 4.420 nan 0.000 0.222 276 P C 0.863 178.178 177.300 0.026 0.000 1.147 276 P CA 0.702 63.811 63.100 0.014 0.000 0.790 276 P CB 0.850 32.558 31.700 0.013 0.000 0.780 277 E N -0.757 119.462 120.200 0.032 0.000 2.122 277 E HA -0.036 4.315 4.350 0.002 0.000 0.190 277 E C 1.906 178.544 176.600 0.063 0.000 0.977 277 E CA 0.720 57.147 56.400 0.046 0.000 0.820 277 E CB -0.521 29.207 29.700 0.046 0.000 0.770 277 E HN 0.166 nan 8.360 nan 0.000 0.462 278 M N 1.527 121.161 119.600 0.057 0.000 2.175 278 M HA -0.091 4.390 4.480 0.002 0.000 0.264 278 M C 1.089 177.419 176.300 0.051 0.000 1.063 278 M CA 1.404 56.749 55.300 0.074 0.000 1.119 278 M CB -0.220 32.402 32.600 0.037 0.000 1.377 278 M HN -0.178 nan 8.290 nan 0.000 0.415 279 D N -0.380 120.034 120.400 0.024 0.000 2.144 279 D HA -0.047 4.594 4.640 0.002 0.000 0.199 279 D C 1.971 178.310 176.300 0.066 0.000 0.984 279 D CA 1.582 55.598 54.000 0.027 0.000 0.834 279 D CB -0.642 40.167 40.800 0.016 0.000 0.955 279 D HN 0.547 nan 8.370 nan 0.000 0.465 280 G N 0.364 109.205 108.800 0.068 0.000 2.408 280 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 280 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 280 G C 1.834 176.798 174.900 0.108 0.000 1.150 280 G CA 0.586 45.733 45.100 0.079 0.000 0.776 280 G HN 0.233 nan 8.290 nan 0.000 0.542 281 V N 0.812 120.803 119.914 0.128 0.000 2.358 281 V HA -0.077 4.044 4.120 0.002 0.000 0.246 281 V C 2.878 179.105 176.094 0.221 0.000 1.047 281 V CA 1.245 63.645 62.300 0.167 0.000 1.035 281 V CB -0.356 31.583 31.823 0.193 0.000 0.658 281 V HN 0.330 nan 8.190 nan 0.000 0.452 282 L N -0.623 120.732 121.223 0.220 0.000 2.056 282 L HA -0.147 4.194 4.340 0.002 0.000 0.207 282 L C 2.792 179.821 176.870 0.264 0.000 1.078 282 L CA 1.589 56.586 54.840 0.262 0.000 0.749 282 L CB -0.534 41.638 42.059 0.187 0.000 0.901 282 L HN 0.233 nan 8.230 nan 0.000 0.433 283 R N -0.705 119.907 120.500 0.187 0.000 2.092 283 R HA -0.091 4.250 4.340 0.002 0.000 0.231 283 R C 2.484 178.858 176.300 0.123 0.000 1.119 283 R CA 1.433 57.629 56.100 0.161 0.000 0.970 283 R CB -0.255 30.118 30.300 0.122 0.000 0.864 283 R HN 0.269 nan 8.270 nan 0.000 0.440 284 S N 0.440 116.216 115.700 0.128 0.000 2.368 284 S HA -0.161 4.310 4.470 0.002 0.000 0.224 284 S C 1.372 176.020 174.600 0.081 0.000 1.029 284 S CA 0.964 59.217 58.200 0.089 0.000 0.988 284 S CB -0.323 62.935 63.200 0.098 0.000 0.838 284 S HN 0.538 nan 8.310 nan 0.000 0.462 285 W N 2.702 123.992 121.300 -0.017 0.000 2.335 285 W HA -0.199 4.461 4.660 0.000 0.000 0.311 285 W C 1.758 178.202 176.519 -0.126 0.000 1.213 285 W CA 1.535 58.843 57.345 -0.061 0.000 1.274 285 W CB -0.577 28.869 29.460 -0.024 0.000 1.148 285 W HN 0.396 nan 8.180 nan 0.000 0.498 286 Q N 0.572 120.305 119.800 -0.112 0.000 2.096 286 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 286 Q C 2.613 178.285 176.000 -0.545 0.000 0.982 286 Q CA 2.195 57.741 55.803 -0.428 0.000 0.850 286 Q CB -0.720 27.871 28.738 -0.246 0.000 0.901 286 Q HN 0.313 nan 8.270 nan 0.000 0.422 287 A N 0.833 123.483 122.820 -0.284 0.000 1.877 287 A HA -0.270 4.050 4.320 0.002 0.000 0.216 287 A C 2.058 179.489 177.584 -0.255 0.000 1.186 287 A CA 1.818 53.726 52.037 -0.216 0.000 0.620 287 A CB -0.486 18.465 19.000 -0.082 0.000 0.822 287 A HN 0.290 nan 8.150 nan 0.000 0.443 288 Q N -0.555 119.075 119.800 -0.284 0.000 2.096 288 Q HA 0.166 4.507 4.340 0.002 0.000 0.197 288 Q C 1.999 177.757 176.000 -0.404 0.000 0.964 288 Q CA 1.971 57.608 55.803 -0.276 0.000 0.838 288 Q CB -0.487 28.127 28.738 -0.206 0.000 0.906 288 Q HN 0.492 nan 8.270 nan 0.000 0.444 289 A N 0.079 122.435 122.820 -0.773 0.000 1.855 289 A HA 0.006 4.327 4.320 0.002 0.000 0.213 289 A C 1.751 179.019 177.584 -0.526 0.000 1.195 289 A CA 1.226 52.666 52.037 -0.994 0.000 0.610 289 A CB -0.405 17.176 19.000 -2.365 0.000 0.837 289 A HN 0.388 nan 8.150 nan 0.000 0.444 290 L N -0.433 120.454 121.223 -0.559 0.000 2.121 290 L HA 0.018 4.359 4.340 0.002 0.000 0.200 290 L C 2.511 179.232 176.870 -0.248 0.000 1.077 290 L CA 1.206 55.847 54.840 -0.331 0.000 0.766 290 L CB -1.697 40.023 42.059 -0.566 0.000 0.931 290 L HN 0.198 nan 8.230 nan 0.000 0.452 291 V N 0.130 119.829 119.914 -0.358 0.000 2.759 291 V HA -0.187 3.934 4.120 0.002 0.000 0.256 291 V C 2.398 178.415 176.094 -0.127 0.000 1.080 291 V CA 1.523 63.695 62.300 -0.213 0.000 1.101 291 V CB -0.465 31.237 31.823 -0.202 0.000 0.698 291 V HN 0.463 nan 8.190 nan 0.000 0.477 292 K N 0.072 120.387 120.400 -0.142 0.000 2.323 292 K HA 0.061 4.382 4.320 0.002 0.000 0.232 292 K C 2.091 178.655 176.600 -0.060 0.000 1.068 292 K CA 0.303 56.536 56.287 -0.091 0.000 0.892 292 K CB 0.039 32.480 32.500 -0.099 0.000 1.207 292 K HN 0.274 nan 8.250 nan 0.000 0.456 293 E N 1.036 121.202 120.200 -0.056 0.000 2.033 293 E HA -0.216 4.134 4.350 0.002 0.000 0.199 293 E C 1.694 178.307 176.600 0.022 0.000 1.011 293 E CA 1.814 58.215 56.400 0.002 0.000 0.815 293 E CB -0.080 29.666 29.700 0.077 0.000 0.755 293 E HN 0.340 nan 8.360 nan 0.000 0.451 294 D N 0.332 120.777 120.400 0.075 0.000 2.117 294 D HA -0.164 4.477 4.640 0.002 0.000 0.197 294 D C 1.821 178.123 176.300 0.004 0.000 0.987 294 D CA 0.942 54.977 54.000 0.057 0.000 0.829 294 D CB -0.160 40.718 40.800 0.129 0.000 0.961 294 D HN 0.074 nan 8.370 nan 0.000 0.460 295 K N 0.840 121.241 120.400 0.002 0.000 2.032 295 K HA -0.142 4.179 4.320 0.002 0.000 0.209 295 K C 2.046 178.631 176.600 -0.025 0.000 1.048 295 K CA 1.029 57.308 56.287 -0.013 0.000 0.927 295 K CB -0.044 32.443 32.500 -0.021 0.000 0.712 295 K HN -0.075 nan 8.250 nan 0.000 0.441 296 V N 0.744 120.642 119.914 -0.026 0.000 2.287 296 V HA -0.247 3.874 4.120 0.002 0.000 0.248 296 V C 2.359 178.432 176.094 -0.035 0.000 1.053 296 V CA 1.694 63.977 62.300 -0.028 0.000 1.027 296 V CB -0.255 31.552 31.823 -0.026 0.000 0.646 296 V HN 0.187 nan 8.190 nan 0.000 0.447 297 V N 0.683 120.571 119.914 -0.042 0.000 2.295 297 V HA -0.209 3.912 4.120 0.002 0.000 0.246 297 V C 2.539 178.598 176.094 -0.058 0.000 1.049 297 V CA 2.226 64.493 62.300 -0.055 0.000 1.024 297 V CB -0.649 31.130 31.823 -0.073 0.000 0.648 297 V HN 0.570 nan 8.190 nan 0.000 0.447 298 V N -1.623 118.254 119.914 -0.062 0.000 2.548 298 V HA -0.134 3.987 4.120 0.002 0.000 0.249 298 V C 2.080 178.145 176.094 -0.049 0.000 1.055 298 V CA 1.739 64.001 62.300 -0.063 0.000 1.065 298 V CB -0.831 30.950 31.823 -0.071 0.000 0.681 298 V HN 0.594 nan 8.190 nan 0.000 0.462 299 E N 1.359 121.534 120.200 -0.041 0.000 2.152 299 E HA -0.032 4.319 4.350 0.002 0.000 0.192 299 E C 2.378 178.961 176.600 -0.029 0.000 0.983 299 E CA 1.214 57.594 56.400 -0.033 0.000 0.818 299 E CB -0.289 29.395 29.700 -0.027 0.000 0.758 299 E HN 0.721 nan 8.360 nan 0.000 0.467 300 A N 1.271 124.072 122.820 -0.032 0.000 1.930 300 A HA -0.127 4.194 4.320 0.002 0.000 0.217 300 A C 2.146 179.710 177.584 -0.033 0.000 1.175 300 A CA 0.822 52.840 52.037 -0.032 0.000 0.627 300 A CB -0.453 18.525 19.000 -0.036 0.000 0.815 300 A HN 0.111 nan 8.150 nan 0.000 0.443 301 I N -0.681 119.867 120.570 -0.038 0.000 2.226 301 I HA -0.227 3.944 4.170 0.002 0.000 0.245 301 I C 2.533 178.635 176.117 -0.026 0.000 1.100 301 I CA 1.725 63.003 61.300 -0.036 0.000 1.374 301 I CB -0.282 37.690 38.000 -0.047 0.000 1.057 301 I HN 0.362 nan 8.210 nan 0.000 0.413 302 E N 1.529 121.713 120.200 -0.026 0.000 2.118 302 E HA -0.222 4.129 4.350 0.002 0.000 0.195 302 E C 2.209 178.805 176.600 -0.007 0.000 0.992 302 E CA 1.512 57.901 56.400 -0.017 0.000 0.804 302 E CB -0.096 29.593 29.700 -0.019 0.000 0.741 302 E HN 0.260 nan 8.360 nan 0.000 0.458 303 R N -0.461 120.034 120.500 -0.008 0.000 2.189 303 R HA 0.007 4.348 4.340 0.002 0.000 0.223 303 R C 1.908 178.214 176.300 0.009 0.000 1.092 303 R CA 1.101 57.200 56.100 -0.001 0.000 0.989 303 R CB -0.075 30.221 30.300 -0.007 0.000 0.876 303 R HN 0.081 nan 8.270 nan 0.000 0.457 304 R N -0.278 120.226 120.500 0.007 0.000 2.317 304 R HA 0.097 4.438 4.340 0.002 0.000 0.208 304 R C 1.900 178.238 176.300 0.063 0.000 0.914 304 R CA -0.073 56.044 56.100 0.029 0.000 1.060 304 R CB 0.093 30.391 30.300 -0.003 0.000 1.015 304 R HN 0.088 nan 8.270 nan 0.000 0.498 305 R N 1.118 121.638 120.500 0.035 0.000 2.091 305 R HA -0.142 4.199 4.340 0.002 0.000 0.238 305 R C 1.942 178.264 176.300 0.036 0.000 1.136 305 R CA 1.720 57.836 56.100 0.027 0.000 0.959 305 R CB -0.177 30.126 30.300 0.005 0.000 0.856 305 R HN 0.218 nan 8.270 nan 0.000 0.437 306 A N 0.076 122.921 122.820 0.042 0.000 1.883 306 A HA -0.243 4.078 4.320 0.002 0.000 0.217 306 A C 2.035 179.641 177.584 0.036 0.000 1.186 306 A CA 1.502 53.557 52.037 0.031 0.000 0.624 306 A CB -0.945 18.076 19.000 0.035 0.000 0.822 306 A HN 0.626 nan 8.150 nan 0.000 0.444 307 Y N 0.962 121.251 120.300 -0.018 0.000 2.114 307 Y HA -0.213 4.338 4.550 0.002 0.000 0.284 307 Y C 2.576 178.465 175.900 -0.019 0.000 1.143 307 Y CA 2.513 60.602 58.100 -0.018 0.000 1.135 307 Y CB -0.297 38.153 38.460 -0.018 0.000 0.980 307 Y HN 0.212 nan 8.280 nan 0.000 0.499 308 V N -1.584 118.426 119.914 0.159 0.000 2.407 308 V HA -0.243 3.878 4.120 0.002 0.000 0.248 308 V C 1.766 177.839 176.094 -0.035 0.000 1.055 308 V CA 2.263 64.607 62.300 0.073 0.000 1.049 308 V CB -0.816 31.055 31.823 0.079 0.000 0.662 308 V HN 0.488 nan 8.190 nan 0.000 0.455 309 E N 1.164 121.341 120.200 -0.040 0.000 2.076 309 E HA 0.012 4.363 4.350 0.002 0.000 0.190 309 E C 2.466 179.011 176.600 -0.092 0.000 0.979 309 E CA 1.123 57.490 56.400 -0.055 0.000 0.807 309 E CB -0.409 29.268 29.700 -0.039 0.000 0.761 309 E HN 0.691 nan 8.360 nan 0.000 0.454 310 A N 1.864 124.606 122.820 -0.130 0.000 1.917 310 A HA -0.150 4.171 4.320 0.002 0.000 0.219 310 A C 1.274 178.741 177.584 -0.196 0.000 1.182 310 A CA 1.122 53.062 52.037 -0.162 0.000 0.633 310 A CB -0.320 18.558 19.000 -0.202 0.000 0.819 310 A HN 0.146 nan 8.150 nan 0.000 0.448 311 N N -1.570 116.968 118.700 -0.270 0.000 2.491 311 N HA 0.372 5.113 4.740 0.002 0.000 0.279 311 N C 0.481 175.918 175.510 -0.123 0.000 1.236 311 N CA 0.404 53.318 53.050 -0.226 0.000 0.982 311 N CB 0.704 38.988 38.487 -0.339 0.000 1.194 311 N HN 0.139 nan 8.380 nan 0.000 0.582 312 G N 0.325 109.077 108.800 -0.080 0.000 3.678 312 G HA2 0.257 4.218 3.960 0.002 0.000 0.287 312 G HA3 0.257 4.218 3.960 0.002 0.000 0.287 312 G C 0.351 175.233 174.900 -0.030 0.000 1.280 312 G CA -0.247 44.823 45.100 -0.049 0.000 1.118 312 G HN 0.428 nan 8.290 nan 0.000 0.563 313 I N 0.974 121.530 120.570 -0.023 0.000 2.517 313 I HA 0.220 4.391 4.170 0.002 0.000 0.285 313 I C 0.495 176.611 176.117 -0.002 0.000 1.106 313 I CA 0.036 61.338 61.300 0.004 0.000 1.402 313 I CB 0.619 38.645 38.000 0.044 0.000 1.399 313 I HN 0.062 nan 8.210 nan 0.000 0.535 314 R N 6.781 127.278 120.500 -0.004 0.000 2.711 314 R HA 0.533 4.874 4.340 0.002 0.000 0.284 314 R C -2.254 174.040 176.300 -0.010 0.000 0.968 314 R CA -1.669 54.424 56.100 -0.011 0.000 0.924 314 R CB 1.212 31.504 30.300 -0.014 0.000 1.162 314 R HN 0.468 nan 8.270 nan 0.000 0.465 315 P HA 0.148 nan 4.420 nan 0.000 0.271 315 P C -1.273 176.017 177.300 -0.017 0.000 1.218 315 P CA -0.409 62.680 63.100 -0.018 0.000 0.780 315 P CB 1.091 32.775 31.700 -0.026 0.000 0.901 316 A N 4.641 127.451 122.820 -0.016 0.000 2.253 316 A HA 0.487 4.808 4.320 0.002 0.000 0.316 316 A C 0.443 178.018 177.584 -0.015 0.000 1.327 316 A CA -0.730 51.299 52.037 -0.015 0.000 0.917 316 A CB 0.037 19.029 19.000 -0.014 0.000 1.162 316 A HN 0.436 nan 8.150 nan 0.000 0.535 317 M N 2.508 122.100 119.600 -0.014 0.000 2.242 317 M HA 0.359 4.839 4.480 0.002 0.000 0.344 317 M C -0.084 176.212 176.300 -0.007 0.000 1.140 317 M CA 0.312 55.605 55.300 -0.012 0.000 1.160 317 M CB 0.127 32.719 32.600 -0.014 0.000 1.491 317 M HN 0.548 nan 8.290 nan 0.000 0.459 318 L N 0.726 121.949 121.223 -0.001 0.000 2.299 318 L HA 0.412 4.753 4.340 0.002 0.000 0.268 318 L C 1.495 178.370 176.870 0.009 0.000 1.012 318 L CA -0.497 54.346 54.840 0.005 0.000 0.816 318 L CB 1.336 43.403 42.059 0.012 0.000 1.355 318 L HN 0.858 nan 8.230 nan 0.000 0.457 319 S N -1.209 114.497 115.700 0.009 0.000 2.442 319 S HA -0.154 4.317 4.470 0.002 0.000 0.236 319 S C 1.436 176.048 174.600 0.020 0.000 1.007 319 S CA 0.892 59.097 58.200 0.008 0.000 0.965 319 S CB -0.896 62.302 63.200 -0.002 0.000 0.773 319 S HN 0.801 nan 8.310 nan 0.000 0.504 320 C N 0.081 119.403 119.300 0.038 0.000 2.613 320 C HA 0.404 4.865 4.460 0.002 0.000 0.273 320 C C 1.134 176.157 174.990 0.055 0.000 1.304 320 C CA -0.648 58.408 59.018 0.062 0.000 1.702 320 C CB -1.060 26.745 27.740 0.109 0.000 1.792 320 C HN 0.353 nan 8.230 nan 0.000 0.588 321 D N 1.015 121.434 120.400 0.031 0.000 2.369 321 D HA -0.016 4.625 4.640 0.002 0.000 0.211 321 D C 1.926 178.227 176.300 0.001 0.000 1.077 321 D CA 0.225 54.234 54.000 0.015 0.000 0.842 321 D CB -0.128 40.673 40.800 0.001 0.000 0.947 321 D HN 0.676 nan 8.370 nan 0.000 0.509 322 E N 1.573 121.778 120.200 0.007 0.000 2.048 322 E HA -0.261 4.090 4.350 0.002 0.000 0.202 322 E C 1.966 178.558 176.600 -0.013 0.000 1.021 322 E CA 1.453 57.852 56.400 -0.002 0.000 0.825 322 E CB 0.141 29.846 29.700 0.009 0.000 0.756 322 E HN 0.163 nan 8.360 nan 0.000 0.454 323 A N 1.149 123.970 122.820 0.002 0.000 1.865 323 A HA -0.195 4.126 4.320 0.002 0.000 0.217 323 A C 2.430 179.977 177.584 -0.062 0.000 1.191 323 A CA 2.433 54.464 52.037 -0.009 0.000 0.623 323 A CB -1.018 18.001 19.000 0.033 0.000 0.826 323 A HN 0.451 nan 8.150 nan 0.000 0.444 324 A N -0.781 122.010 122.820 -0.048 0.000 1.908 324 A HA -0.039 4.282 4.320 0.002 0.000 0.218 324 A C 2.249 179.759 177.584 -0.123 0.000 1.181 324 A CA 1.946 53.930 52.037 -0.088 0.000 0.627 324 A CB -0.975 17.997 19.000 -0.048 0.000 0.818 324 A HN 0.444 nan 8.150 nan 0.000 0.445 325 V N -0.198 119.665 119.914 -0.086 0.000 2.358 325 V HA -0.254 3.867 4.120 0.002 0.000 0.246 325 V C 2.640 178.667 176.094 -0.112 0.000 1.047 325 V CA 2.207 64.455 62.300 -0.087 0.000 1.035 325 V CB -0.787 31.004 31.823 -0.053 0.000 0.658 325 V HN 0.530 nan 8.190 nan 0.000 0.452 326 R N -0.484 119.949 120.500 -0.113 0.000 2.073 326 R HA -0.117 4.224 4.340 0.002 0.000 0.234 326 R C 2.261 178.419 176.300 -0.237 0.000 1.134 326 R CA 1.448 57.474 56.100 -0.124 0.000 0.952 326 R CB -0.578 29.673 30.300 -0.083 0.000 0.850 326 R HN 0.389 nan 8.270 nan 0.000 0.433 327 V N 0.299 119.989 119.914 -0.374 0.000 2.343 327 V HA -0.266 3.855 4.120 0.002 0.000 0.247 327 V C 2.403 178.182 176.094 -0.524 0.000 1.051 327 V CA 2.090 63.935 62.300 -0.757 0.000 1.036 327 V CB -0.468 30.784 31.823 -0.951 0.000 0.654 327 V HN 0.374 nan 8.190 nan 0.000 0.451 328 S N -0.422 115.090 115.700 -0.314 0.000 2.370 328 S HA -0.232 4.239 4.470 0.002 0.000 0.226 328 S C 2.171 176.689 174.600 -0.136 0.000 1.033 328 S CA 1.702 59.783 58.200 -0.199 0.000 1.011 328 S CB -0.245 62.867 63.200 -0.147 0.000 0.852 328 S HN 0.579 nan 8.310 nan 0.000 0.457 329 R N 0.411 120.835 120.500 -0.125 0.000 2.092 329 R HA 0.016 4.357 4.340 0.002 0.000 0.231 329 R C 2.357 178.631 176.300 -0.044 0.000 1.119 329 R CA 1.331 57.390 56.100 -0.070 0.000 0.970 329 R CB -0.205 30.061 30.300 -0.057 0.000 0.864 329 R HN 0.410 nan 8.270 nan 0.000 0.440 330 E N 0.791 120.943 120.200 -0.080 0.000 2.106 330 E HA -0.121 4.230 4.350 0.002 0.000 0.192 330 E C 2.047 178.700 176.600 0.090 0.000 0.984 330 E CA 0.969 57.377 56.400 0.014 0.000 0.806 330 E CB -0.062 29.647 29.700 0.015 0.000 0.750 330 E HN 0.385 nan 8.360 nan 0.000 0.458 331 I N 0.995 121.596 120.570 0.051 0.000 2.252 331 I HA -0.234 3.937 4.170 0.002 0.000 0.245 331 I C 2.619 178.801 176.117 0.107 0.000 1.102 331 I CA 1.072 62.461 61.300 0.148 0.000 1.385 331 I CB -0.237 37.839 38.000 0.127 0.000 1.064 331 I HN 0.125 nan 8.210 nan 0.000 0.414 332 E N 1.693 121.920 120.200 0.044 0.000 2.077 332 E HA -0.251 4.100 4.350 0.002 0.000 0.193 332 E C 2.130 178.760 176.600 0.049 0.000 0.989 332 E CA 1.329 57.750 56.400 0.036 0.000 0.800 332 E CB 0.116 29.818 29.700 0.003 0.000 0.746 332 E HN 0.392 nan 8.360 nan 0.000 0.452 333 K N 0.223 120.655 120.400 0.053 0.000 2.057 333 K HA -0.127 4.194 4.320 0.002 0.000 0.207 333 K C 2.304 178.950 176.600 0.077 0.000 1.049 333 K CA 1.317 57.639 56.287 0.058 0.000 0.931 333 K CB -0.152 32.384 32.500 0.060 0.000 0.714 333 K HN 0.222 nan 8.250 nan 0.000 0.440 334 L N 1.101 122.387 121.223 0.105 0.000 2.083 334 L HA -0.205 4.136 4.340 0.002 0.000 0.209 334 L C 2.220 179.154 176.870 0.106 0.000 1.083 334 L CA 1.351 56.261 54.840 0.118 0.000 0.752 334 L CB -0.441 41.714 42.059 0.160 0.000 0.899 334 L HN 0.255 nan 8.230 nan 0.000 0.433 335 E N -0.152 120.112 120.200 0.107 0.000 2.047 335 E HA -0.248 4.103 4.350 0.002 0.000 0.191 335 E C 2.219 178.857 176.600 0.063 0.000 0.987 335 E CA 1.111 57.567 56.400 0.093 0.000 0.799 335 E CB -0.143 29.608 29.700 0.085 0.000 0.752 335 E HN 0.566 nan 8.360 nan 0.000 0.449 336 Q N 0.691 120.522 119.800 0.052 0.000 2.096 336 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 336 Q C 2.439 178.464 176.000 0.042 0.000 0.982 336 Q CA 1.101 56.927 55.803 0.039 0.000 0.850 336 Q CB -0.220 28.538 28.738 0.032 0.000 0.901 336 Q HN 0.302 nan 8.270 nan 0.000 0.422 337 L N 0.679 121.933 121.223 0.051 0.000 1.971 337 L HA -0.256 4.085 4.340 0.002 0.000 0.215 337 L C 2.389 179.289 176.870 0.050 0.000 1.072 337 L CA 1.557 56.428 54.840 0.051 0.000 0.758 337 L CB -0.601 41.495 42.059 0.061 0.000 0.889 337 L HN 0.286 nan 8.230 nan 0.000 0.433 338 E N 0.013 120.247 120.200 0.057 0.000 2.038 338 E HA -0.261 4.089 4.350 0.002 0.000 0.195 338 E C 2.247 178.873 176.600 0.044 0.000 1.000 338 E CA 1.317 57.750 56.400 0.055 0.000 0.803 338 E CB -0.212 29.526 29.700 0.063 0.000 0.750 338 E HN 0.502 nan 8.360 nan 0.000 0.448 339 A N 1.148 123.991 122.820 0.039 0.000 2.024 339 A HA -0.153 4.168 4.320 0.002 0.000 0.220 339 A C 2.290 179.889 177.584 0.024 0.000 1.164 339 A CA 1.680 53.734 52.037 0.027 0.000 0.643 339 A CB -0.524 18.487 19.000 0.019 0.000 0.806 339 A HN 0.314 nan 8.150 nan 0.000 0.451 340 A N -1.170 121.666 122.820 0.028 0.000 2.119 340 A HA 0.015 4.336 4.320 0.002 0.000 0.217 340 A C 2.128 179.728 177.584 0.026 0.000 1.153 340 A CA 1.767 53.819 52.037 0.025 0.000 0.692 340 A CB -0.287 18.730 19.000 0.027 0.000 0.799 340 A HN 0.424 nan 8.150 nan 0.000 0.458 341 R N -0.012 120.506 120.500 0.030 0.000 2.051 341 R HA 0.228 4.569 4.340 0.002 0.000 0.218 341 R C 1.206 177.522 176.300 0.027 0.000 1.188 341 R CA 0.878 56.997 56.100 0.030 0.000 0.992 341 R CB -0.925 29.398 30.300 0.038 0.000 0.883 341 R HN 0.555 nan 8.270 nan 0.000 0.444 342 L N 0.000 121.240 121.223 0.029 0.000 2.949 342 L HA 0.000 4.341 4.340 0.002 0.000 0.249 342 L CA 0.000 54.855 54.840 0.025 0.000 0.813 342 L CB 0.000 42.076 42.059 0.028 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502