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 3ck0_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LAVSAGEKVT MNcKSSQNLL NYLAWYRQKP GQSPKLLIYW DATA SEQUENCE ASTRGSGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLYTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.267 176.300 -0.055 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 1 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 2 I N 1.842 122.370 120.570 -0.070 0.000 2.517 2 I HA 0.245 4.416 4.170 0.001 0.000 0.285 2 I C -0.058 176.038 176.117 -0.034 0.000 1.106 2 I CA 0.606 61.865 61.300 -0.067 0.000 1.402 2 I CB 0.309 38.256 38.000 -0.087 0.000 1.399 2 I HN 0.247 nan 8.210 nan 0.000 0.535 3 Q N 6.619 126.408 119.800 -0.019 0.000 2.309 3 Q HA 0.510 4.851 4.340 0.001 0.000 0.270 3 Q C -0.754 175.251 176.000 0.008 0.000 1.023 3 Q CA -0.553 55.250 55.803 -0.000 0.000 0.758 3 Q CB 2.732 31.475 28.738 0.007 0.000 1.247 3 Q HN 0.514 nan 8.270 nan 0.000 0.455 4 L N 1.977 123.204 121.223 0.008 0.000 2.312 4 L HA 0.569 4.909 4.340 0.001 0.000 0.281 4 L C 0.099 176.994 176.870 0.042 0.000 1.070 4 L CA -0.277 54.569 54.840 0.010 0.000 0.805 4 L CB 1.344 43.384 42.059 -0.033 0.000 1.174 4 L HN 0.395 nan 8.230 nan 0.000 0.434 5 T N 2.619 117.208 114.554 0.058 0.000 2.840 5 T HA 0.383 4.733 4.350 0.001 0.000 0.287 5 T C -0.269 174.491 174.700 0.101 0.000 0.991 5 T CA -0.610 61.536 62.100 0.077 0.000 0.964 5 T CB 1.983 70.893 68.868 0.071 0.000 0.954 5 T HN 0.498 nan 8.240 nan 0.000 0.438 6 Q N 1.420 121.291 119.800 0.117 0.000 2.169 6 Q HA 0.815 5.155 4.340 0.001 0.000 0.234 6 Q C -0.501 175.582 176.000 0.138 0.000 0.980 6 Q CA -0.959 54.937 55.803 0.155 0.000 0.941 6 Q CB 1.663 30.511 28.738 0.184 0.000 1.199 6 Q HN 0.828 nan 8.270 nan 0.000 0.496 7 S N -0.505 115.287 115.700 0.153 0.000 2.658 7 S HA 0.335 4.805 4.470 0.001 0.000 0.312 7 S C -3.028 171.645 174.600 0.123 0.000 1.006 7 S CA -1.195 57.076 58.200 0.118 0.000 0.855 7 S CB 1.257 64.516 63.200 0.098 0.000 1.053 7 S HN 0.398 nan 8.310 nan 0.000 0.455 8 P HA 0.338 nan 4.420 nan 0.000 0.276 8 P C 0.884 178.241 177.300 0.094 0.000 1.252 8 P CA -0.537 62.614 63.100 0.085 0.000 0.802 8 P CB 1.157 32.899 31.700 0.069 0.000 1.035 9 S N -0.414 115.333 115.700 0.077 0.000 2.436 9 S HA 0.036 4.506 4.470 0.001 0.000 0.228 9 S C 1.005 175.643 174.600 0.063 0.000 1.014 9 S CA 0.333 58.577 58.200 0.073 0.000 0.950 9 S CB -0.305 62.931 63.200 0.059 0.000 0.784 9 S HN 0.584 nan 8.310 nan 0.000 0.504 10 S N 0.282 116.017 115.700 0.060 0.000 2.540 10 S HA 0.698 5.168 4.470 0.001 0.000 0.275 10 S C -1.695 172.942 174.600 0.062 0.000 1.123 10 S CA -0.711 57.523 58.200 0.056 0.000 0.907 10 S CB 1.458 64.682 63.200 0.039 0.000 1.081 10 S HN 0.275 nan 8.310 nan 0.000 0.476 11 L N 3.385 124.651 121.223 0.072 0.000 2.493 11 L HA 0.815 5.155 4.340 0.001 0.000 0.265 11 L C -0.846 176.070 176.870 0.076 0.000 0.954 11 L CA -0.259 54.622 54.840 0.069 0.000 0.844 11 L CB 1.580 43.683 42.059 0.072 0.000 1.302 11 L HN 0.909 nan 8.230 nan 0.000 0.405 12 A N 4.504 127.366 122.820 0.071 0.000 2.330 12 A HA 0.896 5.217 4.320 0.001 0.000 0.327 12 A C -0.850 176.774 177.584 0.066 0.000 1.155 12 A CA -0.349 51.737 52.037 0.082 0.000 0.803 12 A CB 1.652 20.712 19.000 0.100 0.000 1.208 12 A HN 0.896 nan 8.150 nan 0.000 0.477 13 V N -0.827 119.123 119.914 0.060 0.000 3.178 13 V HA 0.800 4.920 4.120 0.001 0.000 0.302 13 V C -0.268 175.842 176.094 0.026 0.000 1.262 13 V CA -0.758 61.565 62.300 0.039 0.000 1.030 13 V CB 1.312 33.151 31.823 0.027 0.000 1.074 13 V HN 0.861 nan 8.190 nan 0.000 0.438 14 S N 1.103 116.811 115.700 0.014 0.000 2.654 14 S HA 0.804 5.274 4.470 0.001 0.000 0.283 14 S C 0.483 175.074 174.600 -0.014 0.000 1.180 14 S CA -0.066 58.132 58.200 -0.003 0.000 1.021 14 S CB 1.519 64.721 63.200 0.002 0.000 1.018 14 S HN 1.816 nan 8.310 nan 0.000 0.532 15 A N 1.084 123.889 122.820 -0.026 0.000 2.561 15 A HA 0.462 4.782 4.320 0.001 0.000 0.251 15 A C 1.182 178.749 177.584 -0.028 0.000 1.062 15 A CA 0.374 52.393 52.037 -0.030 0.000 0.761 15 A CB -1.422 17.557 19.000 -0.036 0.000 0.986 15 A HN 1.996 nan 8.150 nan 0.000 0.510 16 G N 1.690 110.469 108.800 -0.034 0.000 2.851 16 G HA2 0.029 3.989 3.960 0.001 0.000 0.272 16 G HA3 0.029 3.989 3.960 0.001 0.000 0.272 16 G C -0.519 174.360 174.900 -0.035 0.000 1.100 16 G CA 0.282 45.359 45.100 -0.038 0.000 1.197 16 G HN 1.217 nan 8.290 nan 0.000 0.561 17 E N -0.498 119.678 120.200 -0.040 0.000 2.390 17 E HA 0.468 4.818 4.350 0.001 0.000 0.280 17 E C -0.540 176.030 176.600 -0.050 0.000 0.992 17 E CA -1.061 55.318 56.400 -0.035 0.000 0.790 17 E CB 1.284 30.972 29.700 -0.020 0.000 1.248 17 E HN 0.191 nan 8.360 nan 0.000 0.447 18 K N 3.017 123.388 120.400 -0.048 0.000 2.273 18 K HA 0.247 4.568 4.320 0.001 0.000 0.287 18 K C -0.516 176.051 176.600 -0.054 0.000 1.089 18 K CA -0.432 55.818 56.287 -0.062 0.000 0.909 18 K CB 0.529 32.994 32.500 -0.058 0.000 1.123 18 K HN 0.336 nan 8.250 nan 0.000 0.473 19 V N 1.436 121.309 119.914 -0.067 0.000 2.439 19 V HA 0.495 4.615 4.120 0.001 0.000 0.282 19 V C -0.423 175.621 176.094 -0.083 0.000 1.039 19 V CA -0.344 61.922 62.300 -0.056 0.000 0.913 19 V CB 1.563 33.361 31.823 -0.043 0.000 0.983 19 V HN 0.592 nan 8.190 nan 0.000 0.460 20 T N 7.180 121.698 114.554 -0.060 0.000 2.812 20 T HA 0.612 4.962 4.350 0.001 0.000 0.282 20 T C -0.020 174.653 174.700 -0.045 0.000 0.990 20 T CA -0.310 61.747 62.100 -0.072 0.000 0.960 20 T CB 1.484 70.326 68.868 -0.043 0.000 0.948 20 T HN 0.779 nan 8.240 nan 0.000 0.438 21 M N 2.224 121.775 119.600 -0.081 0.000 2.311 21 M HA 0.550 5.031 4.480 0.001 0.000 0.214 21 M C 0.155 176.516 176.300 0.100 0.000 0.868 21 M CA -0.708 54.600 55.300 0.013 0.000 1.766 21 M CB 0.627 33.220 32.600 -0.012 0.000 1.121 21 M HN 0.449 nan 8.290 nan 0.000 0.870 22 N N -0.574 118.293 118.700 0.279 0.000 4.526 22 N HA 0.156 4.897 4.740 0.001 0.000 0.186 22 N C -2.387 173.390 175.510 0.446 0.000 1.053 22 N CA -0.378 52.877 53.050 0.342 0.000 1.091 22 N CB 1.455 40.061 38.487 0.198 0.000 1.605 22 N HN 0.744 nan 8.380 nan 0.000 0.717 23 c N 3.495 122.377 118.600 0.470 0.000 2.481 23 c HA 0.639 5.209 4.570 0.001 0.000 0.324 23 c C -1.040 173.222 174.090 0.286 0.000 1.170 23 c CA -0.505 55.989 56.329 0.276 0.000 1.361 23 c CB 0.079 42.589 42.510 0.001 0.000 1.977 23 c HN 0.610 nan 8.230 nan 0.000 0.459 24 K N 3.806 124.322 120.400 0.193 0.000 2.323 24 K HA 0.514 4.834 4.320 0.001 0.000 0.259 24 K C -0.442 176.245 176.600 0.144 0.000 0.947 24 K CA -0.042 56.360 56.287 0.193 0.000 0.819 24 K CB 1.997 34.580 32.500 0.138 0.000 1.109 24 K HN 0.644 nan 8.250 nan 0.000 0.429 25 S N 0.707 116.518 115.700 0.185 0.000 2.610 25 S HA 0.117 4.587 4.470 0.001 0.000 0.273 25 S C 1.258 175.909 174.600 0.083 0.000 1.274 25 S CA -0.488 57.782 58.200 0.117 0.000 1.023 25 S CB 0.984 64.285 63.200 0.167 0.000 0.962 25 S HN 0.690 nan 8.310 nan 0.000 0.523 26 S N 2.714 118.437 115.700 0.038 0.000 2.388 26 S HA 0.073 4.544 4.470 0.001 0.000 0.223 26 S C 0.717 175.323 174.600 0.010 0.000 1.034 26 S CA 0.108 58.320 58.200 0.020 0.000 0.963 26 S CB -0.305 62.895 63.200 -0.000 0.000 0.827 26 S HN 0.800 nan 8.310 nan 0.000 0.481 27 Q N 1.209 121.002 119.800 -0.011 0.000 2.348 27 Q HA 0.405 4.746 4.340 0.001 0.000 0.271 27 Q C -0.970 175.039 176.000 0.015 0.000 1.067 27 Q CA -0.891 54.890 55.803 -0.037 0.000 0.839 27 Q CB 1.275 29.933 28.738 -0.133 0.000 1.354 27 Q HN 0.407 nan 8.270 nan 0.000 0.447 28 N N 1.725 120.452 118.700 0.045 0.000 2.454 28 N HA -0.019 4.721 4.740 0.001 0.000 0.254 28 N C 0.075 175.744 175.510 0.266 0.000 1.228 28 N CA 0.418 53.561 53.050 0.155 0.000 0.900 28 N CB 0.472 39.048 38.487 0.148 0.000 1.089 28 N HN 0.672 nan 8.380 nan 0.000 0.449 29 L N 1.549 123.013 121.223 0.402 0.000 2.664 29 L HA 0.258 4.599 4.340 0.001 0.000 0.233 29 L C 0.156 177.286 176.870 0.432 0.000 1.113 29 L CA -0.469 54.712 54.840 0.568 0.000 0.896 29 L CB -0.033 42.253 42.059 0.378 0.000 1.163 29 L HN 0.521 nan 8.230 nan 0.000 0.497 30 L N 1.713 123.121 121.223 0.308 0.000 2.418 30 L HA 0.200 4.541 4.340 0.001 0.000 0.274 30 L C -0.151 176.750 176.870 0.053 0.000 1.135 30 L CA 0.640 55.562 54.840 0.136 0.000 0.870 30 L CB -0.011 42.106 42.059 0.096 0.000 1.154 30 L HN 0.084 nan 8.230 nan 0.000 0.462 31 N N 5.362 123.938 118.700 -0.207 0.000 2.776 31 N HA 0.100 4.840 4.740 0.001 0.000 0.245 31 N C -1.256 174.259 175.510 0.008 0.000 1.121 31 N CA -0.317 52.767 53.050 0.057 0.000 0.852 31 N CB 0.498 39.203 38.487 0.363 0.000 1.142 31 N HN 0.513 nan 8.380 nan 0.000 0.514 32 Y N 2.184 122.533 120.300 0.082 0.000 2.643 32 Y HA 0.079 4.629 4.550 0.001 0.000 0.353 32 Y C 0.396 176.288 175.900 -0.014 0.000 1.257 32 Y CA 0.157 58.310 58.100 0.089 0.000 1.779 32 Y CB -0.013 38.471 38.460 0.040 0.000 1.495 32 Y HN 0.386 nan 8.280 nan 0.000 0.466 33 L N 2.498 123.736 121.223 0.024 0.000 2.639 33 L HA 0.796 5.137 4.340 0.001 0.000 0.264 33 L C -1.199 175.589 176.870 -0.136 0.000 0.948 33 L CA -0.329 54.363 54.840 -0.247 0.000 0.912 33 L CB 1.003 42.565 42.059 -0.828 0.000 1.294 33 L HN 0.386 nan 8.230 nan 0.000 0.412 34 A N 3.549 126.271 122.820 -0.163 0.000 2.322 34 A HA 0.894 5.214 4.320 0.001 0.000 0.327 34 A C -2.051 175.351 177.584 -0.305 0.000 1.134 34 A CA -0.456 51.493 52.037 -0.147 0.000 0.831 34 A CB 0.974 19.852 19.000 -0.204 0.000 1.288 34 A HN 0.712 nan 8.150 nan 0.000 0.472 35 W N -0.095 121.051 121.300 -0.257 0.000 2.683 35 W HA 0.643 5.303 4.660 0.001 0.000 0.329 35 W C -1.333 175.061 176.519 -0.207 0.000 1.037 35 W CA 0.118 57.408 57.345 -0.091 0.000 1.232 35 W CB 1.407 30.856 29.460 -0.018 0.000 1.390 35 W HN 0.608 nan 8.180 nan 0.000 0.465 36 Y N 1.951 122.492 120.300 0.402 0.000 2.562 36 Y HA 0.667 5.217 4.550 0.001 0.000 0.343 36 Y C 0.337 176.452 175.900 0.358 0.000 1.025 36 Y CA -1.606 56.679 58.100 0.309 0.000 1.082 36 Y CB 1.946 40.587 38.460 0.302 0.000 1.264 36 Y HN 0.336 nan 8.280 nan 0.000 0.478 37 R N 1.399 122.126 120.500 0.377 0.000 2.795 37 R HA 0.625 4.965 4.340 0.001 0.000 0.275 37 R C -1.788 174.550 176.300 0.062 0.000 0.981 37 R CA -0.988 55.195 56.100 0.138 0.000 0.917 37 R CB 2.327 32.669 30.300 0.071 0.000 1.202 37 R HN 0.818 nan 8.270 nan 0.000 0.469 38 Q N 2.899 122.657 119.800 -0.069 0.000 2.294 38 Q HA 0.272 4.613 4.340 0.001 0.000 0.264 38 Q C -1.432 174.513 176.000 -0.091 0.000 0.992 38 Q CA -0.820 54.970 55.803 -0.022 0.000 0.747 38 Q CB 1.836 30.618 28.738 0.073 0.000 1.262 38 Q HN 0.555 nan 8.270 nan 0.000 0.452 39 K N 4.095 124.457 120.400 -0.064 0.000 2.355 39 K HA 0.230 4.551 4.320 0.001 0.000 0.270 39 K C -2.322 174.249 176.600 -0.048 0.000 1.003 39 K CA -1.348 54.901 56.287 -0.064 0.000 0.957 39 K CB 0.573 33.052 32.500 -0.035 0.000 0.939 39 K HN 0.405 nan 8.250 nan 0.000 0.482 40 P HA 0.012 nan 4.420 nan 0.000 0.262 40 P C 0.052 177.341 177.300 -0.018 0.000 1.199 40 P CA 0.575 63.659 63.100 -0.028 0.000 0.763 40 P CB 0.404 32.090 31.700 -0.023 0.000 0.790 41 G N 2.070 110.862 108.800 -0.013 0.000 2.160 41 G HA2 -0.220 3.740 3.960 0.001 0.000 0.244 41 G HA3 -0.220 3.740 3.960 0.001 0.000 0.244 41 G C -0.143 174.747 174.900 -0.016 0.000 1.022 41 G CA -0.151 44.942 45.100 -0.012 0.000 0.741 41 G HN 0.624 nan 8.290 nan 0.000 0.508 42 Q N -0.783 119.006 119.800 -0.019 0.000 2.544 42 Q HA 0.652 4.992 4.340 0.001 0.000 0.291 42 Q C -0.012 175.974 176.000 -0.024 0.000 1.068 42 Q CA -0.506 55.285 55.803 -0.020 0.000 0.785 42 Q CB 1.651 30.380 28.738 -0.016 0.000 1.481 42 Q HN 0.318 nan 8.270 nan 0.000 0.430 43 S N 1.222 116.906 115.700 -0.027 0.000 2.614 43 S HA 0.364 4.834 4.470 0.001 0.000 0.265 43 S C -2.389 172.197 174.600 -0.024 0.000 1.303 43 S CA -0.995 57.181 58.200 -0.040 0.000 1.000 43 S CB 0.016 63.191 63.200 -0.042 0.000 0.935 43 S HN 0.321 nan 8.310 nan 0.000 0.551 44 P HA 0.241 nan 4.420 nan 0.000 0.271 44 P C -0.632 176.705 177.300 0.062 0.000 1.216 44 P CA -0.211 62.895 63.100 0.010 0.000 0.771 44 P CB 0.430 32.069 31.700 -0.101 0.000 0.864 45 K N 3.340 123.819 120.400 0.130 0.000 2.221 45 K HA 0.369 4.690 4.320 0.001 0.000 0.258 45 K C -0.719 176.030 176.600 0.248 0.000 0.944 45 K CA -0.829 55.535 56.287 0.128 0.000 0.823 45 K CB 0.962 33.491 32.500 0.050 0.000 1.113 45 K HN 0.390 nan 8.250 nan 0.000 0.431 46 L N 6.478 127.827 121.223 0.210 0.000 2.397 46 L HA 0.162 4.503 4.340 0.001 0.000 0.271 46 L C -0.160 176.645 176.870 -0.109 0.000 1.148 46 L CA 0.345 55.214 54.840 0.048 0.000 0.825 46 L CB 0.824 42.846 42.059 -0.063 0.000 1.117 46 L HN 0.923 nan 8.230 nan 0.000 0.456 47 L N 4.723 125.836 121.223 -0.184 0.000 2.638 47 L HA 0.326 4.666 4.340 0.001 0.000 0.195 47 L C -0.048 176.774 176.870 -0.080 0.000 1.065 47 L CA 0.057 54.794 54.840 -0.172 0.000 0.859 47 L CB 0.663 42.573 42.059 -0.248 0.000 1.269 47 L HN 0.459 nan 8.230 nan 0.000 0.484 48 I N -0.050 120.507 120.570 -0.021 0.000 2.619 48 I HA 0.335 4.506 4.170 0.001 0.000 0.292 48 I C -1.128 175.106 176.117 0.195 0.000 1.100 48 I CA -0.598 60.789 61.300 0.144 0.000 1.043 48 I CB 1.854 39.964 38.000 0.184 0.000 1.239 48 I HN -0.007 nan 8.210 nan 0.000 0.420 49 Y N 1.683 121.910 120.300 -0.121 0.000 2.693 49 Y HA 0.596 5.146 4.550 0.001 0.000 0.331 49 Y C -0.414 175.489 175.900 0.004 0.000 1.092 49 Y CA -2.660 55.341 58.100 -0.164 0.000 1.131 49 Y CB 0.074 38.297 38.460 -0.395 0.000 1.318 49 Y HN 0.627 nan 8.280 nan 0.000 0.510 50 W N 0.513 121.797 121.300 -0.027 0.000 5.692 50 W HA -0.211 4.450 4.660 0.001 0.000 0.371 50 W C 1.272 177.755 176.519 -0.060 0.000 1.354 50 W CA 2.714 59.950 57.345 -0.181 0.000 0.955 50 W CB -2.124 27.130 29.460 -0.343 0.000 2.465 50 W HN 1.491 nan 8.180 nan 0.000 1.554 51 A N -2.614 120.359 122.820 0.256 0.000 4.414 51 A HA -0.407 3.914 4.320 0.001 0.000 0.259 51 A C 1.781 179.540 177.584 0.293 0.000 0.774 51 A CA 4.056 56.304 52.037 0.351 0.000 1.184 51 A CB -1.902 17.392 19.000 0.491 0.000 1.070 51 A HN 1.387 nan 8.150 nan 0.000 0.747 52 S N -3.699 112.107 115.700 0.177 0.000 2.612 52 S HA 0.308 4.778 4.470 0.001 0.000 0.278 52 S C 0.432 175.061 174.600 0.048 0.000 1.082 52 S CA 0.940 59.204 58.200 0.107 0.000 1.185 52 S CB -0.153 63.097 63.200 0.082 0.000 1.077 52 S HN 0.894 nan 8.310 nan 0.000 0.585 53 T N 3.591 118.128 114.554 -0.029 0.000 2.834 53 T HA 0.327 4.678 4.350 0.001 0.000 0.298 53 T C -0.161 174.524 174.700 -0.026 0.000 0.966 53 T CA -0.101 61.895 62.100 -0.172 0.000 1.141 53 T CB 0.768 69.272 68.868 -0.606 0.000 0.905 53 T HN 0.294 nan 8.240 nan 0.000 0.535 54 R N 1.684 122.239 120.500 0.092 0.000 2.410 54 R HA 0.495 4.835 4.340 0.001 0.000 0.288 54 R C 0.824 177.297 176.300 0.288 0.000 1.051 54 R CA -0.450 55.758 56.100 0.180 0.000 1.021 54 R CB 0.586 30.953 30.300 0.112 0.000 1.032 54 R HN 0.825 nan 8.270 nan 0.000 0.481 55 G N 1.117 110.000 108.800 0.139 0.000 2.636 55 G HA2 -0.024 3.937 3.960 0.001 0.000 0.246 55 G HA3 -0.024 3.937 3.960 0.001 0.000 0.246 55 G C -0.386 174.504 174.900 -0.017 0.000 1.216 55 G CA -0.441 44.615 45.100 -0.073 0.000 0.854 55 G HN 0.572 nan 8.290 nan 0.000 0.572 56 S N -0.461 115.206 115.700 -0.056 0.000 2.552 56 S HA 0.380 4.850 4.470 0.001 0.000 0.289 56 S C 1.751 176.346 174.600 -0.007 0.000 1.304 56 S CA 1.157 59.348 58.200 -0.016 0.000 1.063 56 S CB -0.006 63.177 63.200 -0.028 0.000 0.848 56 S HN 2.253 nan 8.310 nan 0.000 0.499 57 G N 2.868 111.677 108.800 0.016 0.000 2.220 57 G HA2 -0.255 3.705 3.960 0.001 0.000 0.269 57 G HA3 -0.255 3.705 3.960 0.001 0.000 0.269 57 G C 0.227 175.155 174.900 0.047 0.000 0.977 57 G CA 0.256 45.371 45.100 0.026 0.000 0.634 57 G HN 1.113 nan 8.290 nan 0.000 0.539 58 V N 4.010 123.955 119.914 0.051 0.000 2.529 58 V HA 0.329 4.450 4.120 0.001 0.000 0.292 58 V C -0.420 175.770 176.094 0.160 0.000 1.028 58 V CA -0.665 61.694 62.300 0.098 0.000 1.074 58 V CB 0.890 32.751 31.823 0.064 0.000 0.958 58 V HN 0.356 nan 8.190 nan 0.000 0.481 59 P HA 0.151 nan 4.420 nan 0.000 0.273 59 P C 0.022 177.394 177.300 0.120 0.000 1.250 59 P CA -0.304 62.887 63.100 0.152 0.000 0.793 59 P CB 0.943 32.723 31.700 0.132 0.000 1.011 60 D N -0.204 120.208 120.400 0.019 0.000 2.218 60 D HA -0.124 4.517 4.640 0.001 0.000 0.204 60 D C 2.025 178.263 176.300 -0.104 0.000 0.976 60 D CA 1.080 55.068 54.000 -0.020 0.000 0.853 60 D CB -0.226 40.555 40.800 -0.031 0.000 0.939 60 D HN 0.360 nan 8.370 nan 0.000 0.481 61 R N 0.056 120.408 120.500 -0.247 0.000 2.133 61 R HA -0.120 4.221 4.340 0.001 0.000 0.247 61 R C 0.166 176.150 176.300 -0.527 0.000 1.151 61 R CA 0.656 56.474 56.100 -0.470 0.000 0.971 61 R CB -0.519 29.318 30.300 -0.773 0.000 0.866 61 R HN 0.255 nan 8.270 nan 0.000 0.447 62 F N 0.724 120.631 119.950 -0.071 0.000 2.424 62 F HA 0.187 4.714 4.527 0.001 0.000 0.356 62 F C 0.281 176.019 175.800 -0.104 0.000 1.110 62 F CA -0.157 57.776 58.000 -0.111 0.000 1.161 62 F CB 1.422 40.366 39.000 -0.094 0.000 1.115 62 F HN -0.284 nan 8.300 nan 0.000 0.507 63 T N 2.689 117.244 114.554 0.002 0.000 2.864 63 T HA 0.460 4.811 4.350 0.001 0.000 0.299 63 T C 0.322 174.970 174.700 -0.086 0.000 1.011 63 T CA -0.828 61.254 62.100 -0.031 0.000 0.975 63 T CB 1.156 69.993 68.868 -0.051 0.000 0.962 63 T HN 0.819 nan 8.240 nan 0.000 0.448 64 G N 1.493 110.261 108.800 -0.054 0.000 2.507 64 G HA2 0.582 4.543 3.960 0.001 0.000 0.271 64 G HA3 0.582 4.543 3.960 0.001 0.000 0.271 64 G C -0.480 174.430 174.900 0.017 0.000 1.189 64 G CA -0.330 44.731 45.100 -0.066 0.000 0.859 64 G HN 0.725 nan 8.290 nan 0.000 0.542 65 S N -1.139 114.610 115.700 0.082 0.000 2.587 65 S HA 0.799 5.269 4.470 0.001 0.000 0.269 65 S C -0.186 174.499 174.600 0.142 0.000 1.154 65 S CA 0.910 59.159 58.200 0.082 0.000 0.824 65 S CB 1.110 64.318 63.200 0.014 0.000 1.118 65 S HN 2.652 nan 8.310 nan 0.000 0.462 66 G N 1.159 109.971 108.800 0.020 0.000 2.541 66 G HA2 0.335 4.296 3.960 0.001 0.000 0.686 66 G HA3 0.335 4.296 3.960 0.001 0.000 0.686 66 G C -0.731 173.984 174.900 -0.309 0.000 1.286 66 G CA -0.118 44.879 45.100 -0.172 0.000 0.894 66 G HN 1.420 nan 8.290 nan 0.000 0.575 67 S N -1.199 114.125 115.700 -0.626 0.000 2.567 67 S HA 0.841 5.311 4.470 0.001 0.000 0.270 67 S C 1.010 175.307 174.600 -0.505 0.000 1.152 67 S CA 1.203 59.133 58.200 -0.449 0.000 0.835 67 S CB 1.162 64.272 63.200 -0.151 0.000 1.115 67 S HN 2.882 nan 8.310 nan 0.000 0.459 68 G N 1.763 110.477 108.800 -0.143 0.000 5.306 68 G HA2 -0.367 3.594 3.960 0.001 0.000 0.318 68 G HA3 -0.367 3.594 3.960 0.001 0.000 0.318 68 G C 0.768 175.760 174.900 0.153 0.000 1.413 68 G CA 1.899 47.007 45.100 0.013 0.000 0.981 68 G HN 1.729 nan 8.290 nan 0.000 0.788 69 T N -3.280 111.267 114.554 -0.013 0.000 3.073 69 T HA 0.373 4.724 4.350 0.001 0.000 0.264 69 T C -0.188 174.643 174.700 0.218 0.000 0.893 69 T CA 0.934 63.193 62.100 0.264 0.000 0.863 69 T CB 0.806 69.770 68.868 0.160 0.000 1.247 69 T HN 0.360 nan 8.240 nan 0.000 0.546 70 D N 2.094 122.427 120.400 -0.112 0.000 2.485 70 D HA 0.490 5.131 4.640 0.001 0.000 0.256 70 D C -1.158 175.097 176.300 -0.075 0.000 1.141 70 D CA -0.479 53.529 54.000 0.013 0.000 0.942 70 D CB -0.037 40.760 40.800 -0.004 0.000 1.003 70 D HN 0.285 nan 8.370 nan 0.000 0.507 71 F N 0.481 120.541 119.950 0.185 0.000 2.385 71 F HA 0.452 4.979 4.527 0.001 0.000 0.336 71 F C 1.281 177.308 175.800 0.379 0.000 1.100 71 F CA -0.854 57.314 58.000 0.280 0.000 1.116 71 F CB 1.565 40.777 39.000 0.353 0.000 1.166 71 F HN -0.141 nan 8.300 nan 0.000 0.511 72 T N 4.488 119.281 114.554 0.398 0.000 2.861 72 T HA 0.530 4.881 4.350 0.001 0.000 0.287 72 T C -1.457 173.131 174.700 -0.187 0.000 1.003 72 T CA -0.754 61.443 62.100 0.162 0.000 0.977 72 T CB 0.884 69.786 68.868 0.057 0.000 0.996 72 T HN 0.505 nan 8.240 nan 0.000 0.448 73 L N 4.607 125.463 121.223 -0.612 0.000 2.309 73 L HA 0.699 5.039 4.340 0.001 0.000 0.282 73 L C -0.492 176.108 176.870 -0.451 0.000 1.036 73 L CA -0.001 54.282 54.840 -0.928 0.000 0.806 73 L CB 1.322 42.410 42.059 -1.619 0.000 1.220 73 L HN 0.913 nan 8.230 nan 0.000 0.429 74 T N 6.071 120.434 114.554 -0.320 0.000 2.886 74 T HA 0.665 5.015 4.350 0.001 0.000 0.292 74 T C -0.289 174.299 174.700 -0.188 0.000 1.012 74 T CA -0.360 61.616 62.100 -0.206 0.000 0.982 74 T CB 1.931 70.714 68.868 -0.142 0.000 1.018 74 T HN 0.422 nan 8.240 nan 0.000 0.451 75 I N 1.717 122.177 120.570 -0.184 0.000 2.582 75 I HA 0.512 4.683 4.170 0.001 0.000 0.292 75 I C -0.171 175.832 176.117 -0.190 0.000 1.066 75 I CA -0.802 60.362 61.300 -0.228 0.000 1.053 75 I CB 2.360 40.223 38.000 -0.227 0.000 1.241 75 I HN 0.527 nan 8.210 nan 0.000 0.421 76 S N 2.219 117.787 115.700 -0.221 0.000 2.578 76 S HA 0.355 4.826 4.470 0.001 0.000 0.301 76 S C 0.201 174.701 174.600 -0.166 0.000 1.091 76 S CA -0.648 57.457 58.200 -0.159 0.000 1.032 76 S CB 1.639 64.756 63.200 -0.138 0.000 1.064 76 S HN 0.778 nan 8.310 nan 0.000 0.508 77 S N 1.148 116.780 115.700 -0.114 0.000 3.524 77 S HA -0.149 4.321 4.470 0.001 0.000 0.377 77 S C 0.164 174.701 174.600 -0.105 0.000 0.949 77 S CA 0.137 58.279 58.200 -0.097 0.000 1.264 77 S CB -1.787 61.356 63.200 -0.095 0.000 0.918 77 S HN 1.078 nan 8.310 nan 0.000 0.517 78 V N 2.287 122.149 119.914 -0.087 0.000 2.484 78 V HA 0.133 4.253 4.120 0.001 0.000 0.276 78 V C 1.070 177.143 176.094 -0.035 0.000 0.976 78 V CA -0.114 62.151 62.300 -0.058 0.000 1.141 78 V CB -0.019 31.792 31.823 -0.020 0.000 0.975 78 V HN 0.586 nan 8.190 nan 0.000 0.466 79 Q N 3.751 123.532 119.800 -0.032 0.000 2.417 79 Q HA 0.393 4.734 4.340 0.001 0.000 0.241 79 Q C 1.569 177.569 176.000 0.001 0.000 1.008 79 Q CA 0.333 56.126 55.803 -0.017 0.000 0.901 79 Q CB 1.028 29.760 28.738 -0.009 0.000 1.259 79 Q HN 0.782 nan 8.270 nan 0.000 0.489 80 A N 2.258 125.069 122.820 -0.014 0.000 1.917 80 A HA -0.252 4.068 4.320 0.001 0.000 0.219 80 A C 1.686 179.267 177.584 -0.005 0.000 1.182 80 A CA 1.959 53.981 52.037 -0.025 0.000 0.633 80 A CB -0.353 18.620 19.000 -0.045 0.000 0.819 80 A HN 0.765 nan 8.150 nan 0.000 0.448 81 E N 0.605 120.811 120.200 0.010 0.000 2.396 81 E HA -0.142 4.209 4.350 0.001 0.000 0.200 81 E C 1.019 177.662 176.600 0.070 0.000 1.023 81 E CA 0.992 57.409 56.400 0.028 0.000 0.857 81 E CB -0.235 29.488 29.700 0.038 0.000 0.775 81 E HN 0.547 nan 8.360 nan 0.000 0.525 82 D N 0.197 120.659 120.400 0.105 0.000 2.371 82 D HA -0.050 4.590 4.640 0.001 0.000 0.221 82 D C 0.056 176.453 176.300 0.161 0.000 0.986 82 D CA 0.198 54.323 54.000 0.209 0.000 0.899 82 D CB -0.192 40.751 40.800 0.238 0.000 0.902 82 D HN 0.209 nan 8.370 nan 0.000 0.530 83 L N -0.612 120.643 121.223 0.054 0.000 2.477 83 L HA 0.500 4.841 4.340 0.001 0.000 0.272 83 L C -0.001 176.814 176.870 -0.091 0.000 1.157 83 L CA -0.337 54.498 54.840 -0.009 0.000 0.889 83 L CB 0.572 42.613 42.059 -0.031 0.000 1.158 83 L HN -0.123 nan 8.230 nan 0.000 0.473 84 A N 2.690 125.385 122.820 -0.208 0.000 2.410 84 A HA 0.661 4.981 4.320 0.001 0.000 0.300 84 A C -1.314 175.987 177.584 -0.471 0.000 1.077 84 A CA -0.141 51.707 52.037 -0.315 0.000 0.610 84 A CB 0.522 19.300 19.000 -0.370 0.000 1.371 84 A HN 0.991 nan 8.150 nan 0.000 0.510 85 V N 0.393 120.030 119.914 -0.461 0.000 2.472 85 V HA 0.704 4.825 4.120 0.001 0.000 0.290 85 V C -1.602 174.093 176.094 -0.665 0.000 1.037 85 V CA -0.449 61.546 62.300 -0.508 0.000 0.908 85 V CB 1.077 32.627 31.823 -0.456 0.000 0.985 85 V HN 0.722 nan 8.190 nan 0.000 0.454 86 Y N 6.514 126.677 120.300 -0.227 0.000 2.331 86 Y HA 0.654 5.204 4.550 0.001 0.000 0.338 86 Y C -0.464 175.426 175.900 -0.017 0.000 0.992 86 Y CA -0.458 57.628 58.100 -0.023 0.000 1.121 86 Y CB 1.305 39.847 38.460 0.138 0.000 1.184 86 Y HN 0.601 nan 8.280 nan 0.000 0.469 87 Y N 1.091 121.664 120.300 0.456 0.000 2.562 87 Y HA 0.608 5.158 4.550 0.001 0.000 0.343 87 Y C -0.261 175.760 175.900 0.201 0.000 1.025 87 Y CA -1.758 56.537 58.100 0.324 0.000 1.082 87 Y CB 1.681 40.337 38.460 0.327 0.000 1.264 87 Y HN 0.666 nan 8.280 nan 0.000 0.478 88 c N 1.031 119.662 118.600 0.052 0.000 2.344 88 c HA 0.806 5.376 4.570 0.001 0.000 0.326 88 c C -0.507 173.418 174.090 -0.274 0.000 1.201 88 c CA -1.265 54.747 56.329 -0.527 0.000 1.410 88 c CB -0.398 41.352 42.510 -1.267 0.000 2.070 88 c HN 0.962 nan 8.230 nan 0.000 0.445 89 K N 3.209 123.456 120.400 -0.254 0.000 2.177 89 K HA 0.807 5.128 4.320 0.001 0.000 0.238 89 K C -0.454 175.971 176.600 -0.292 0.000 1.015 89 K CA -0.289 55.733 56.287 -0.442 0.000 0.922 89 K CB 0.925 32.881 32.500 -0.907 0.000 1.127 89 K HN 0.827 nan 8.250 nan 0.000 0.469 90 Q N -0.500 119.172 119.800 -0.213 0.000 2.372 90 Q HA 0.361 4.701 4.340 0.001 0.000 0.273 90 Q C -1.053 174.938 176.000 -0.015 0.000 1.078 90 Q CA -0.704 55.039 55.803 -0.100 0.000 0.806 90 Q CB 2.117 30.793 28.738 -0.103 0.000 1.332 90 Q HN 0.669 nan 8.270 nan 0.000 0.435 91 S N 0.792 116.513 115.700 0.034 0.000 2.730 91 S HA 0.090 4.561 4.470 0.001 0.000 0.244 91 S C 0.492 174.974 174.600 -0.196 0.000 1.022 91 S CA -0.290 57.842 58.200 -0.113 0.000 1.014 91 S CB -0.319 62.941 63.200 0.100 0.000 0.963 91 S HN 0.586 nan 8.310 nan 0.000 0.540 92 Y N 3.405 123.595 120.300 -0.184 0.000 2.089 92 Y HA 0.136 4.686 4.550 0.001 0.000 0.282 92 Y C 0.546 176.292 175.900 -0.258 0.000 1.139 92 Y CA 1.362 59.347 58.100 -0.191 0.000 1.123 92 Y CB -0.243 38.194 38.460 -0.038 0.000 0.980 92 Y HN 0.464 nan 8.280 nan 0.000 0.493 93 N N 0.672 119.396 118.700 0.040 0.000 2.640 93 N HA 0.340 5.081 4.740 0.001 0.000 0.262 93 N C -1.255 174.138 175.510 -0.195 0.000 1.174 93 N CA 0.048 53.051 53.050 -0.078 0.000 0.791 93 N CB 0.180 38.613 38.487 -0.090 0.000 1.279 93 N HN 0.390 nan 8.380 nan 0.000 0.535 94 L N 0.046 121.062 121.223 -0.345 0.000 7.965 94 L HA -0.328 4.012 4.340 0.001 0.000 0.100 94 L C -1.085 175.426 176.870 -0.598 0.000 1.179 94 L CA 0.655 55.245 54.840 -0.418 0.000 1.328 94 L CB -0.706 41.279 42.059 -0.125 0.000 2.930 94 L HN 0.495 nan 8.230 nan 0.000 1.212 95 Y N -1.798 118.471 120.300 -0.052 0.000 2.492 95 Y HA 0.598 5.149 4.550 0.001 0.000 0.346 95 Y C -0.137 175.711 175.900 -0.088 0.000 0.997 95 Y CA -0.605 57.431 58.100 -0.106 0.000 1.025 95 Y CB 2.217 40.597 38.460 -0.134 0.000 1.263 95 Y HN 0.276 nan 8.280 nan 0.000 0.454 96 T N 3.215 117.776 114.554 0.011 0.000 3.135 96 T HA 0.329 4.679 4.350 0.001 0.000 0.357 96 T C -0.727 173.963 174.700 -0.017 0.000 1.112 96 T CA -0.722 61.389 62.100 0.019 0.000 1.290 96 T CB -0.434 68.432 68.868 -0.004 0.000 1.018 96 T HN 0.296 nan 8.240 nan 0.000 0.527 97 F N 1.962 121.886 119.950 -0.044 0.000 2.628 97 F HA 0.396 4.923 4.527 0.001 0.000 0.362 97 F C 1.653 177.425 175.800 -0.045 0.000 1.148 97 F CA 0.505 58.452 58.000 -0.088 0.000 1.352 97 F CB 0.485 39.350 39.000 -0.224 0.000 1.081 97 F HN 0.557 nan 8.300 nan 0.000 0.605 98 G N 1.208 110.125 108.800 0.195 0.000 2.537 98 G HA2 0.380 4.340 3.960 0.001 0.000 0.273 98 G HA3 0.380 4.340 3.960 0.001 0.000 0.273 98 G C 1.002 176.064 174.900 0.271 0.000 1.189 98 G CA -0.324 44.878 45.100 0.170 0.000 0.881 98 G HN 0.918 nan 8.290 nan 0.000 0.535 99 G N -0.616 108.311 108.800 0.211 0.000 2.476 99 G HA2 0.375 4.335 3.960 0.001 0.000 0.218 99 G HA3 0.375 4.335 3.960 0.001 0.000 0.218 99 G C 1.032 176.134 174.900 0.337 0.000 1.164 99 G CA 1.252 46.484 45.100 0.220 0.000 0.768 99 G HN 2.083 nan 8.290 nan 0.000 0.560 100 G N -3.175 105.798 108.800 0.289 0.000 2.381 100 G HA2 0.377 4.338 3.960 0.001 0.000 0.672 100 G HA3 0.377 4.338 3.960 0.001 0.000 0.672 100 G C -0.824 174.116 174.900 0.067 0.000 1.324 100 G CA -0.205 44.956 45.100 0.102 0.000 0.975 100 G HN 0.782 nan 8.290 nan 0.000 0.593 101 T N 1.098 115.655 114.554 0.004 0.000 3.293 101 T HA 0.470 4.820 4.350 0.001 0.000 0.320 101 T C -0.326 174.400 174.700 0.044 0.000 0.995 101 T CA -0.729 61.424 62.100 0.087 0.000 1.041 101 T CB 1.487 70.475 68.868 0.200 0.000 1.058 101 T HN 0.622 nan 8.240 nan 0.000 0.453 102 K N 2.476 122.891 120.400 0.025 0.000 2.234 102 K HA 0.489 4.810 4.320 0.001 0.000 0.282 102 K C -0.719 175.921 176.600 0.067 0.000 1.039 102 K CA -0.698 55.592 56.287 0.004 0.000 0.928 102 K CB 1.341 33.841 32.500 -0.000 0.000 1.039 102 K HN 0.372 nan 8.250 nan 0.000 0.470 103 L N 3.475 124.744 121.223 0.077 0.000 2.277 103 L HA 0.207 4.548 4.340 0.001 0.000 0.284 103 L C -0.257 176.663 176.870 0.084 0.000 1.028 103 L CA -0.096 54.820 54.840 0.126 0.000 0.835 103 L CB 0.824 43.032 42.059 0.249 0.000 1.215 103 L HN 0.566 nan 8.230 nan 0.000 0.425 104 E N 4.709 124.963 120.200 0.090 0.000 2.242 104 E HA 0.360 4.710 4.350 0.001 0.000 0.275 104 E C -0.983 175.668 176.600 0.085 0.000 1.002 104 E CA -0.701 55.759 56.400 0.101 0.000 0.841 104 E CB 1.628 31.420 29.700 0.154 0.000 1.109 104 E HN 0.537 nan 8.360 nan 0.000 0.394 105 I N 4.278 124.876 120.570 0.046 0.000 2.307 105 I HA 0.159 4.330 4.170 0.001 0.000 0.289 105 I C 0.387 176.491 176.117 -0.021 0.000 1.021 105 I CA -0.419 60.877 61.300 -0.007 0.000 1.224 105 I CB 0.880 38.834 38.000 -0.078 0.000 1.376 105 I HN 0.151 nan 8.210 nan 0.000 0.470 106 K N 7.732 128.159 120.400 0.044 0.000 2.368 106 K HA 0.358 4.679 4.320 0.001 0.000 0.282 106 K C -0.091 176.474 176.600 -0.059 0.000 1.035 106 K CA -0.192 56.157 56.287 0.102 0.000 0.973 106 K CB 0.962 33.537 32.500 0.125 0.000 0.957 106 K HN 0.665 nan 8.250 nan 0.000 0.474 107 R N 0.302 120.699 120.500 -0.173 0.000 3.015 107 R HA 0.594 4.935 4.340 0.001 0.000 0.258 107 R C -1.278 175.000 176.300 -0.036 0.000 1.172 107 R CA -1.009 54.971 56.100 -0.201 0.000 1.003 107 R CB 0.434 30.499 30.300 -0.391 0.000 1.326 107 R HN 0.426 nan 8.270 nan 0.000 0.449 108 A N 1.062 123.864 122.820 -0.029 0.000 2.477 108 A HA 0.199 4.519 4.320 0.001 0.000 0.246 108 A C -0.758 176.941 177.584 0.191 0.000 1.078 108 A CA -0.046 52.035 52.037 0.073 0.000 0.770 108 A CB -0.303 18.720 19.000 0.038 0.000 1.011 108 A HN 0.578 nan 8.150 nan 0.000 0.494 109 D N 1.022 121.579 120.400 0.262 0.000 2.425 109 D HA 0.446 5.087 4.640 0.001 0.000 0.247 109 D C 0.245 176.711 176.300 0.277 0.000 1.147 109 D CA 1.316 55.527 54.000 0.352 0.000 0.879 109 D CB 0.972 41.919 40.800 0.246 0.000 1.179 109 D HN 0.730 nan 8.370 nan 0.000 0.456 110 A N 1.630 124.652 122.820 0.336 0.000 2.365 110 A HA 0.754 5.075 4.320 0.001 0.000 0.318 110 A C -0.466 177.238 177.584 0.201 0.000 1.091 110 A CA -0.742 51.432 52.037 0.228 0.000 0.763 110 A CB 1.453 20.573 19.000 0.199 0.000 1.248 110 A HN 0.553 nan 8.150 nan 0.000 0.442 111 A N 2.991 125.886 122.820 0.126 0.000 2.331 111 A HA 0.717 5.037 4.320 0.001 0.000 0.283 111 A C -2.601 174.996 177.584 0.022 0.000 1.142 111 A CA -1.540 50.528 52.037 0.052 0.000 0.812 111 A CB -0.261 18.780 19.000 0.069 0.000 1.074 111 A HN 0.554 nan 8.150 nan 0.000 0.497 112 P HA 0.197 nan 4.420 nan 0.000 0.268 112 P C -0.368 176.933 177.300 0.002 0.000 1.205 112 P CA 0.341 63.415 63.100 -0.044 0.000 0.771 112 P CB 0.609 32.128 31.700 -0.301 0.000 0.858 113 T N 2.454 117.044 114.554 0.060 0.000 3.149 113 T HA 0.250 4.600 4.350 0.001 0.000 0.373 113 T C 0.102 174.822 174.700 0.034 0.000 1.364 113 T CA -0.437 61.688 62.100 0.042 0.000 1.110 113 T CB -0.215 68.691 68.868 0.063 0.000 1.127 113 T HN 0.031 nan 8.240 nan 0.000 0.576 114 V N 3.157 123.063 119.914 -0.013 0.000 2.655 114 V HA 0.324 4.445 4.120 0.001 0.000 0.300 114 V C 0.552 176.615 176.094 -0.053 0.000 1.044 114 V CA -0.051 62.231 62.300 -0.031 0.000 1.095 114 V CB 0.759 32.534 31.823 -0.080 0.000 0.952 114 V HN 0.816 nan 8.190 nan 0.000 0.485 115 S N 4.572 120.233 115.700 -0.065 0.000 2.549 115 S HA 0.782 5.252 4.470 0.001 0.000 0.280 115 S C -0.660 173.727 174.600 -0.354 0.000 1.109 115 S CA -0.513 57.543 58.200 -0.239 0.000 0.905 115 S CB 2.168 65.221 63.200 -0.245 0.000 1.081 115 S HN 0.675 nan 8.310 nan 0.000 0.477 116 I N 1.904 122.107 120.570 -0.612 0.000 2.722 116 I HA 0.659 4.829 4.170 0.001 0.000 0.295 116 I C -2.106 173.506 176.117 -0.843 0.000 1.161 116 I CA -0.996 60.026 61.300 -0.463 0.000 1.032 116 I CB 1.384 39.360 38.000 -0.039 0.000 1.244 116 I HN 0.623 nan 8.210 nan 0.000 0.421 117 F N 6.297 126.212 119.950 -0.058 0.000 2.547 117 F HA 0.593 5.120 4.527 0.001 0.000 0.316 117 F C -2.394 173.178 175.800 -0.381 0.000 1.121 117 F CA -2.117 55.748 58.000 -0.225 0.000 0.911 117 F CB 1.300 40.182 39.000 -0.196 0.000 1.179 117 F HN 0.195 nan 8.300 nan 0.000 0.443 118 P HA 0.160 nan 4.420 nan 0.000 0.274 118 P C -2.555 174.555 177.300 -0.316 0.000 1.260 118 P CA -1.045 61.564 63.100 -0.818 0.000 0.793 118 P CB -0.051 31.159 31.700 -0.817 0.000 1.048 119 P HA 0.019 nan 4.420 nan 0.000 0.271 119 P C -0.410 176.777 177.300 -0.188 0.000 1.216 119 P CA 0.082 63.002 63.100 -0.299 0.000 0.776 119 P CB 0.241 31.630 31.700 -0.518 0.000 0.881 120 S N 1.731 117.348 115.700 -0.138 0.000 2.552 120 S HA 0.012 4.483 4.470 0.001 0.000 0.289 120 S C 1.411 175.966 174.600 -0.075 0.000 1.304 120 S CA -0.203 57.939 58.200 -0.097 0.000 1.063 120 S CB -0.257 62.889 63.200 -0.090 0.000 0.848 120 S HN 0.425 nan 8.310 nan 0.000 0.499 121 S N 2.497 118.171 115.700 -0.044 0.000 2.374 121 S HA -0.179 4.291 4.470 0.001 0.000 0.227 121 S C 1.780 176.366 174.600 -0.023 0.000 1.037 121 S CA 1.585 59.774 58.200 -0.017 0.000 1.024 121 S CB -0.548 62.650 63.200 -0.004 0.000 0.861 121 S HN 0.868 nan 8.310 nan 0.000 0.456 122 E N 1.016 121.196 120.200 -0.032 0.000 2.049 122 E HA -0.274 4.076 4.350 0.001 0.000 0.198 122 E C 2.367 178.946 176.600 -0.036 0.000 1.007 122 E CA 1.299 57.680 56.400 -0.031 0.000 0.809 122 E CB -0.259 29.420 29.700 -0.036 0.000 0.749 122 E HN 0.580 nan 8.360 nan 0.000 0.450 123 Q N 0.811 120.580 119.800 -0.052 0.000 2.077 123 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 123 Q C 2.387 178.355 176.000 -0.053 0.000 0.989 123 Q CA 1.262 57.029 55.803 -0.060 0.000 0.853 123 Q CB -0.158 28.528 28.738 -0.087 0.000 0.907 123 Q HN 0.280 nan 8.270 nan 0.000 0.418 124 L N 0.200 121.391 121.223 -0.053 0.000 2.081 124 L HA -0.248 4.092 4.340 0.001 0.000 0.212 124 L C 2.465 179.331 176.870 -0.006 0.000 1.080 124 L CA 1.692 56.516 54.840 -0.027 0.000 0.754 124 L CB -0.724 41.336 42.059 0.001 0.000 0.893 124 L HN 0.304 nan 8.230 nan 0.000 0.433 125 T N -1.198 113.351 114.554 -0.008 0.000 2.760 125 T HA -0.216 4.134 4.350 0.001 0.000 0.269 125 T C 1.985 176.683 174.700 -0.004 0.000 1.047 125 T CA 1.828 63.927 62.100 -0.003 0.000 1.139 125 T CB -0.157 68.707 68.868 -0.007 0.000 0.855 125 T HN 0.350 nan 8.240 nan 0.000 0.471 126 S N -0.572 115.121 115.700 -0.011 0.000 2.486 126 S HA 0.383 4.854 4.470 0.001 0.000 0.220 126 S C 1.460 176.056 174.600 -0.006 0.000 1.011 126 S CA 0.506 58.699 58.200 -0.011 0.000 0.921 126 S CB 0.501 63.690 63.200 -0.018 0.000 0.785 126 S HN 0.759 nan 8.310 nan 0.000 0.517 127 G N 0.650 109.447 108.800 -0.006 0.000 2.337 127 G HA2 0.227 4.188 3.960 0.001 0.000 0.134 127 G HA3 0.227 4.188 3.960 0.001 0.000 0.134 127 G C -0.095 174.801 174.900 -0.007 0.000 1.052 127 G CA -0.489 44.613 45.100 0.003 0.000 0.737 127 G HN 0.785 nan 8.290 nan 0.000 0.485 128 G N -1.279 107.503 108.800 -0.029 0.000 2.718 128 G HA2 0.907 4.868 3.960 0.001 0.000 0.295 128 G HA3 0.907 4.868 3.960 0.001 0.000 0.295 128 G C -0.626 174.202 174.900 -0.119 0.000 1.421 128 G CA 0.088 45.154 45.100 -0.057 0.000 0.902 128 G HN 1.740 nan 8.290 nan 0.000 0.501 129 A N 0.897 123.611 122.820 -0.177 0.000 2.545 129 A HA 0.709 5.030 4.320 0.001 0.000 0.300 129 A C -0.063 177.316 177.584 -0.342 0.000 1.252 129 A CA -0.456 51.364 52.037 -0.363 0.000 0.753 129 A CB 0.882 19.490 19.000 -0.654 0.000 1.144 129 A HN 0.738 nan 8.150 nan 0.000 0.457 130 S N 1.421 116.959 115.700 -0.270 0.000 2.411 130 S HA 0.409 4.879 4.470 0.001 0.000 0.294 130 S C 0.139 174.605 174.600 -0.222 0.000 1.115 130 S CA -0.356 57.709 58.200 -0.225 0.000 1.071 130 S CB 0.758 63.872 63.200 -0.144 0.000 0.967 130 S HN 0.543 nan 8.310 nan 0.000 0.488 131 V N 4.933 124.681 119.914 -0.276 0.000 2.432 131 V HA 0.420 4.540 4.120 0.001 0.000 0.275 131 V C 0.244 176.349 176.094 0.018 0.000 1.043 131 V CA -0.748 61.457 62.300 -0.158 0.000 0.925 131 V CB 0.922 32.581 31.823 -0.274 0.000 0.985 131 V HN 0.676 nan 8.190 nan 0.000 0.466 132 V N 2.295 122.379 119.914 0.285 0.000 2.513 132 V HA 0.750 4.871 4.120 0.001 0.000 0.299 132 V C -0.348 176.170 176.094 0.708 0.000 1.035 132 V CA -0.619 61.987 62.300 0.510 0.000 0.889 132 V CB 1.348 33.545 31.823 0.625 0.000 0.988 132 V HN 0.956 nan 8.190 nan 0.000 0.440 133 c N 5.856 124.881 118.600 0.707 0.000 2.441 133 c HA 0.812 5.383 4.570 0.001 0.000 0.318 133 c C -0.569 173.846 174.090 0.541 0.000 1.222 133 c CA -0.567 56.061 56.329 0.498 0.000 1.474 133 c CB 0.074 42.668 42.510 0.140 0.000 2.125 133 c HN 0.898 nan 8.230 nan 0.000 0.479 134 F N 4.842 124.838 119.950 0.076 0.000 2.507 134 F HA 0.753 5.281 4.527 0.001 0.000 0.327 134 F C -0.333 175.480 175.800 0.021 0.000 1.068 134 F CA -1.058 56.992 58.000 0.083 0.000 0.965 134 F CB 1.655 40.756 39.000 0.169 0.000 1.192 134 F HN 0.201 nan 8.300 nan 0.000 0.476 135 L N 3.365 124.712 121.223 0.206 0.000 2.529 135 L HA 0.315 4.655 4.340 0.001 0.000 0.258 135 L C -0.826 176.255 176.870 0.353 0.000 1.032 135 L CA -0.490 54.433 54.840 0.138 0.000 0.899 135 L CB 0.807 42.802 42.059 -0.108 0.000 1.174 135 L HN 0.467 nan 8.230 nan 0.000 0.458 136 N N 2.620 121.507 118.700 0.313 0.000 2.489 136 N HA 0.391 5.131 4.740 0.001 0.000 0.284 136 N C -0.210 175.466 175.510 0.277 0.000 1.158 136 N CA -0.531 52.699 53.050 0.300 0.000 0.965 136 N CB 1.203 39.818 38.487 0.214 0.000 1.195 136 N HN 0.471 nan 8.380 nan 0.000 0.506 137 N N 0.323 119.115 118.700 0.153 0.000 2.671 137 N HA -0.207 4.534 4.740 0.001 0.000 0.261 137 N C -1.029 174.578 175.510 0.162 0.000 1.053 137 N CA 0.716 53.813 53.050 0.079 0.000 0.732 137 N CB -1.656 36.874 38.487 0.072 0.000 0.887 137 N HN 0.455 nan 8.380 nan 0.000 0.546 138 F N -1.352 118.671 119.950 0.123 0.000 2.579 138 F HA 0.846 5.374 4.527 0.001 0.000 0.324 138 F C -0.469 175.506 175.800 0.291 0.000 1.058 138 F CA -1.370 56.670 58.000 0.068 0.000 0.944 138 F CB 1.435 40.342 39.000 -0.155 0.000 1.245 138 F HN 0.058 nan 8.300 nan 0.000 0.477 139 Y N 1.933 122.437 120.300 0.339 0.000 2.521 139 Y HA 0.433 4.984 4.550 0.001 0.000 0.328 139 Y C -2.863 173.327 175.900 0.482 0.000 1.151 139 Y CA -2.057 56.272 58.100 0.382 0.000 1.054 139 Y CB 2.390 40.977 38.460 0.211 0.000 1.338 139 Y HN 0.535 nan 8.280 nan 0.000 0.453 140 P HA 0.012 nan 4.420 nan 0.000 0.274 140 P C -0.139 177.154 177.300 -0.011 0.000 1.264 140 P CA 0.115 62.749 63.100 -0.776 0.000 0.795 140 P CB 1.064 32.440 31.700 -0.541 0.000 1.064 141 K N -0.492 119.795 120.400 -0.187 0.000 2.155 141 K HA -0.048 4.273 4.320 0.001 0.000 0.203 141 K C 0.267 176.933 176.600 0.110 0.000 1.052 141 K CA 0.714 56.883 56.287 -0.197 0.000 0.948 141 K CB -0.215 31.766 32.500 -0.865 0.000 0.728 141 K HN 0.422 nan 8.250 nan 0.000 0.448 142 D N 1.352 121.751 120.400 -0.001 0.000 2.450 142 D HA 0.036 4.676 4.640 0.001 0.000 0.247 142 D C -0.130 176.261 176.300 0.151 0.000 1.162 142 D CA 0.856 54.865 54.000 0.015 0.000 0.879 142 D CB 0.936 41.686 40.800 -0.084 0.000 1.163 142 D HN 0.213 nan 8.370 nan 0.000 0.472 143 I N 1.626 122.301 120.570 0.174 0.000 2.947 143 I HA 0.188 4.358 4.170 0.001 0.000 0.301 143 I C -1.880 174.293 176.117 0.092 0.000 1.453 143 I CA -0.716 60.668 61.300 0.140 0.000 0.984 143 I CB 2.610 40.610 38.000 0.001 0.000 1.333 143 I HN 0.145 nan 8.210 nan 0.000 0.475 144 N N 4.214 122.923 118.700 0.016 0.000 2.430 144 N HA 0.567 5.308 4.740 0.001 0.000 0.290 144 N C -1.733 173.740 175.510 -0.061 0.000 1.063 144 N CA -0.390 52.663 53.050 0.004 0.000 0.883 144 N CB 2.151 40.640 38.487 0.004 0.000 1.465 144 N HN 0.424 nan 8.380 nan 0.000 0.493 145 V N 0.623 120.492 119.914 -0.076 0.000 2.378 145 V HA 0.688 4.809 4.120 0.001 0.000 0.288 145 V C -0.417 175.596 176.094 -0.135 0.000 1.016 145 V CA -0.688 61.516 62.300 -0.159 0.000 0.840 145 V CB 0.958 32.652 31.823 -0.215 0.000 0.994 145 V HN 0.455 nan 8.190 nan 0.000 0.431 146 K N 4.235 124.532 120.400 -0.172 0.000 2.221 146 K HA 0.532 4.852 4.320 0.001 0.000 0.258 146 K C -1.531 174.955 176.600 -0.190 0.000 0.944 146 K CA -0.306 55.927 56.287 -0.090 0.000 0.823 146 K CB 2.307 34.783 32.500 -0.041 0.000 1.113 146 K HN 0.753 nan 8.250 nan 0.000 0.431 147 W N 2.744 124.048 121.300 0.007 0.000 2.335 147 W HA 0.275 4.936 4.660 0.001 0.000 0.307 147 W C -0.187 176.341 176.519 0.016 0.000 1.117 147 W CA -0.405 56.955 57.345 0.024 0.000 1.228 147 W CB 1.077 30.557 29.460 0.033 0.000 1.240 147 W HN 0.228 nan 8.180 nan 0.000 0.468 148 K N 5.133 125.654 120.400 0.202 0.000 2.450 148 K HA 0.486 4.806 4.320 0.001 0.000 0.257 148 K C -0.775 175.887 176.600 0.103 0.000 0.953 148 K CA -0.647 55.705 56.287 0.108 0.000 0.844 148 K CB 1.682 34.193 32.500 0.019 0.000 1.103 148 K HN 0.338 nan 8.250 nan 0.000 0.429 149 I N 3.565 124.159 120.570 0.039 0.000 2.312 149 I HA 0.072 4.242 4.170 0.001 0.000 0.290 149 I C 0.147 176.150 176.117 -0.189 0.000 1.008 149 I CA -0.143 61.083 61.300 -0.124 0.000 1.226 149 I CB 0.990 38.865 38.000 -0.210 0.000 1.371 149 I HN 0.749 nan 8.210 nan 0.000 0.468 150 D N 4.807 125.068 120.400 -0.230 0.000 2.382 150 D HA -0.241 4.399 4.640 0.001 0.000 0.163 150 D C 1.123 177.371 176.300 -0.087 0.000 1.469 150 D CA 2.145 56.053 54.000 -0.154 0.000 1.338 150 D CB -0.676 40.064 40.800 -0.101 0.000 1.241 150 D HN 0.978 nan 8.370 nan 0.000 0.441 151 G N -1.308 107.453 108.800 -0.065 0.000 3.724 151 G HA2 -0.018 3.942 3.960 0.001 0.000 0.212 151 G HA3 -0.018 3.942 3.960 0.001 0.000 0.212 151 G C 0.075 174.961 174.900 -0.024 0.000 0.928 151 G CA 0.533 45.609 45.100 -0.039 0.000 0.879 151 G HN 0.341 nan 8.290 nan 0.000 0.424 152 S N 0.893 116.578 115.700 -0.025 0.000 2.580 152 S HA 0.459 4.929 4.470 0.001 0.000 0.274 152 S C -0.135 174.468 174.600 0.005 0.000 1.329 152 S CA -0.170 58.025 58.200 -0.010 0.000 1.036 152 S CB 1.867 65.059 63.200 -0.013 0.000 0.919 152 S HN 0.430 nan 8.310 nan 0.000 0.515 153 E N 1.256 121.469 120.200 0.020 0.000 2.146 153 E HA 0.254 4.605 4.350 0.001 0.000 0.282 153 E C -0.437 176.198 176.600 0.059 0.000 0.989 153 E CA -0.744 55.684 56.400 0.046 0.000 0.799 153 E CB 0.556 30.279 29.700 0.038 0.000 1.088 153 E HN 0.288 nan 8.360 nan 0.000 0.397 154 R N 3.758 124.318 120.500 0.100 0.000 2.287 154 R HA 0.101 4.441 4.340 0.001 0.000 0.327 154 R C -0.342 176.028 176.300 0.117 0.000 1.109 154 R CA 0.100 56.254 56.100 0.089 0.000 1.013 154 R CB 0.359 30.707 30.300 0.081 0.000 1.126 154 R HN 0.549 nan 8.270 nan 0.000 0.503 155 Q N 2.481 122.330 119.800 0.081 0.000 2.399 155 Q HA 0.220 4.561 4.340 0.001 0.000 0.307 155 Q C -0.672 175.360 176.000 0.054 0.000 0.933 155 Q CA -0.104 55.748 55.803 0.082 0.000 0.995 155 Q CB 0.207 28.983 28.738 0.064 0.000 1.191 155 Q HN 0.500 nan 8.270 nan 0.000 0.426 156 N N -1.252 117.468 118.700 0.035 0.000 2.308 156 N HA 0.246 4.987 4.740 0.001 0.000 0.283 156 N C -0.159 175.338 175.510 -0.023 0.000 1.105 156 N CA 0.460 53.516 53.050 0.011 0.000 0.840 156 N CB 1.868 40.362 38.487 0.012 0.000 1.633 156 N HN 0.301 nan 8.380 nan 0.000 0.476 157 G N 0.868 109.652 108.800 -0.026 0.000 2.143 157 G HA2 -0.225 3.736 3.960 0.001 0.000 0.249 157 G HA3 -0.225 3.736 3.960 0.001 0.000 0.249 157 G C -0.077 174.770 174.900 -0.088 0.000 0.981 157 G CA 0.425 45.492 45.100 -0.055 0.000 0.665 157 G HN 0.580 nan 8.290 nan 0.000 0.528 158 V N 2.200 122.079 119.914 -0.059 0.000 2.383 158 V HA 0.705 4.825 4.120 0.001 0.000 0.275 158 V C -0.043 176.042 176.094 -0.015 0.000 1.036 158 V CA -1.094 61.170 62.300 -0.060 0.000 0.889 158 V CB 0.900 32.742 31.823 0.031 0.000 0.985 158 V HN 0.251 nan 8.190 nan 0.000 0.459 159 L N 7.211 128.413 121.223 -0.036 0.000 2.317 159 L HA 0.645 4.985 4.340 0.001 0.000 0.281 159 L C -0.054 176.790 176.870 -0.044 0.000 1.024 159 L CA -0.223 54.601 54.840 -0.027 0.000 0.810 159 L CB 1.166 43.204 42.059 -0.035 0.000 1.240 159 L HN 0.922 nan 8.230 nan 0.000 0.427 160 N N 0.503 119.159 118.700 -0.074 0.000 2.405 160 N HA 0.740 5.481 4.740 0.001 0.000 0.274 160 N C -1.238 174.125 175.510 -0.244 0.000 1.170 160 N CA -0.741 52.191 53.050 -0.197 0.000 0.848 160 N CB 2.437 40.758 38.487 -0.277 0.000 1.629 160 N HN 0.495 nan 8.380 nan 0.000 0.481 161 S N -0.029 115.481 115.700 -0.316 0.000 2.546 161 S HA 0.451 4.922 4.470 0.001 0.000 0.272 161 S C -1.044 173.483 174.600 -0.122 0.000 1.140 161 S CA -0.902 57.238 58.200 -0.101 0.000 0.920 161 S CB 1.318 64.538 63.200 0.034 0.000 1.083 161 S HN 0.664 nan 8.310 nan 0.000 0.476 162 W N 1.705 123.036 121.300 0.052 0.000 2.030 162 W HA 0.576 5.236 4.660 0.001 0.000 0.412 162 W C 0.397 176.961 176.519 0.074 0.000 1.715 162 W CA -0.494 56.903 57.345 0.088 0.000 1.895 162 W CB 1.121 30.631 29.460 0.083 0.000 1.381 162 W HN 0.868 nan 8.180 nan 0.000 0.717 163 T N -1.917 112.869 114.554 0.388 0.000 2.906 163 T HA 0.265 4.616 4.350 0.001 0.000 0.295 163 T C -0.965 173.900 174.700 0.274 0.000 1.075 163 T CA -0.841 61.402 62.100 0.238 0.000 1.005 163 T CB 2.056 71.008 68.868 0.140 0.000 1.136 163 T HN 0.118 nan 8.240 nan 0.000 0.498 164 D N 1.341 121.839 120.400 0.163 0.000 2.449 164 D HA 0.107 4.748 4.640 0.001 0.000 0.236 164 D C 0.387 176.678 176.300 -0.015 0.000 1.149 164 D CA 0.417 54.494 54.000 0.129 0.000 0.878 164 D CB 0.496 41.327 40.800 0.052 0.000 1.198 164 D HN 0.627 nan 8.370 nan 0.000 0.446 165 Q N 2.062 121.754 119.800 -0.180 0.000 2.239 165 Q HA -0.081 4.259 4.340 0.001 0.000 0.286 165 Q C -0.709 175.098 176.000 -0.321 0.000 1.102 165 Q CA -0.367 55.052 55.803 -0.640 0.000 0.936 165 Q CB 0.437 28.782 28.738 -0.656 0.000 1.127 165 Q HN 0.351 nan 8.270 nan 0.000 0.380 166 D N 2.480 122.700 120.400 -0.300 0.000 2.472 166 D HA -0.066 4.575 4.640 0.001 0.000 0.248 166 D C 0.893 177.103 176.300 -0.150 0.000 1.174 166 D CA 0.708 54.604 54.000 -0.172 0.000 0.883 166 D CB 0.916 41.630 40.800 -0.142 0.000 1.149 166 D HN 0.626 nan 8.370 nan 0.000 0.488 167 S N 3.819 119.459 115.700 -0.100 0.000 2.368 167 S HA -0.300 4.170 4.470 0.001 0.000 0.225 167 S C 1.791 176.351 174.600 -0.068 0.000 1.030 167 S CA 1.241 59.396 58.200 -0.074 0.000 0.999 167 S CB -0.342 62.830 63.200 -0.045 0.000 0.844 167 S HN 0.555 nan 8.310 nan 0.000 0.459 168 K N 3.687 124.051 120.400 -0.060 0.000 1.987 168 K HA -0.200 4.121 4.320 0.001 0.000 0.216 168 K C 0.584 177.146 176.600 -0.063 0.000 1.051 168 K CA 2.216 58.474 56.287 -0.049 0.000 0.942 168 K CB -0.703 31.774 32.500 -0.039 0.000 0.722 168 K HN 0.639 nan 8.250 nan 0.000 0.444 169 D N -0.270 120.081 120.400 -0.082 0.000 2.613 169 D HA 0.091 4.731 4.640 0.001 0.000 0.312 169 D C -1.104 175.104 176.300 -0.153 0.000 1.202 169 D CA -0.295 53.647 54.000 -0.097 0.000 0.825 169 D CB 0.241 41.001 40.800 -0.066 0.000 1.113 169 D HN 0.181 nan 8.370 nan 0.000 0.502 170 S N 0.798 116.383 115.700 -0.190 0.000 3.337 170 S HA -0.162 4.309 4.470 0.001 0.000 0.176 170 S C 0.861 175.229 174.600 -0.386 0.000 0.401 170 S CA 1.268 59.295 58.200 -0.289 0.000 1.377 170 S CB -1.513 61.510 63.200 -0.295 0.000 0.712 170 S HN 0.799 nan 8.310 nan 0.000 0.262 171 T N -2.053 112.289 114.554 -0.352 0.000 2.735 171 T HA 0.810 5.160 4.350 0.001 0.000 0.262 171 T C -0.648 173.721 174.700 -0.552 0.000 0.955 171 T CA -0.785 61.128 62.100 -0.312 0.000 1.022 171 T CB 0.852 69.632 68.868 -0.147 0.000 1.455 171 T HN 0.179 nan 8.240 nan 0.000 0.583 172 Y N -1.234 118.880 120.300 -0.309 0.000 2.597 172 Y HA 0.696 5.247 4.550 0.001 0.000 0.340 172 Y C -0.187 175.310 175.900 -0.672 0.000 1.097 172 Y CA -0.804 57.019 58.100 -0.462 0.000 1.037 172 Y CB 2.698 40.792 38.460 -0.610 0.000 1.305 172 Y HN 0.885 nan 8.280 nan 0.000 0.463 173 S N 1.856 117.511 115.700 -0.075 0.000 2.607 173 S HA 0.892 5.363 4.470 0.001 0.000 0.273 173 S C -1.362 173.414 174.600 0.292 0.000 1.148 173 S CA -0.961 57.350 58.200 0.184 0.000 0.833 173 S CB 2.230 65.517 63.200 0.145 0.000 1.130 173 S HN 0.611 nan 8.310 nan 0.000 0.470 174 M N -0.224 119.512 119.600 0.227 0.000 2.643 174 M HA 0.716 5.197 4.480 0.001 0.000 0.276 174 M C -1.573 174.587 176.300 -0.233 0.000 1.200 174 M CA -0.719 54.507 55.300 -0.124 0.000 0.863 174 M CB 2.020 34.300 32.600 -0.533 0.000 1.711 174 M HN 0.497 nan 8.290 nan 0.000 0.492 175 S N 0.700 116.177 115.700 -0.372 0.000 2.561 175 S HA 0.730 5.200 4.470 0.001 0.000 0.303 175 S C -0.948 173.498 174.600 -0.256 0.000 1.110 175 S CA -0.605 57.332 58.200 -0.438 0.000 1.034 175 S CB 1.842 64.561 63.200 -0.803 0.000 1.010 175 S HN 0.799 nan 8.310 nan 0.000 0.482 176 S N 1.809 117.469 115.700 -0.066 0.000 2.489 176 S HA 0.734 5.204 4.470 0.001 0.000 0.291 176 S C -0.720 174.047 174.600 0.277 0.000 1.151 176 S CA -0.322 57.949 58.200 0.118 0.000 1.082 176 S CB 0.878 64.224 63.200 0.243 0.000 1.019 176 S HN 0.808 nan 8.310 nan 0.000 0.492 177 T N 4.819 119.457 114.554 0.139 0.000 2.985 177 T HA 0.273 4.624 4.350 0.001 0.000 0.315 177 T C -1.013 173.523 174.700 -0.274 0.000 1.001 177 T CA -0.401 61.688 62.100 -0.018 0.000 1.016 177 T CB 0.838 69.684 68.868 -0.037 0.000 0.993 177 T HN 0.456 nan 8.240 nan 0.000 0.454 178 L N 4.762 125.559 121.223 -0.710 0.000 2.358 178 L HA 0.419 4.760 4.340 0.001 0.000 0.274 178 L C 0.287 176.854 176.870 -0.504 0.000 1.136 178 L CA 0.159 54.499 54.840 -0.834 0.000 0.970 178 L CB -0.433 40.655 42.059 -1.618 0.000 1.314 178 L HN 0.487 nan 8.230 nan 0.000 0.427 179 T N 5.306 119.680 114.554 -0.301 0.000 2.930 179 T HA 0.438 4.789 4.350 0.001 0.000 0.306 179 T C 0.264 174.860 174.700 -0.174 0.000 1.045 179 T CA 0.222 62.194 62.100 -0.214 0.000 1.134 179 T CB 0.518 69.302 68.868 -0.140 0.000 0.961 179 T HN 0.472 nan 8.240 nan 0.000 0.545 180 L N 1.190 122.324 121.223 -0.147 0.000 2.205 180 L HA 0.609 4.949 4.340 0.001 0.000 0.242 180 L C 0.056 176.905 176.870 -0.035 0.000 1.115 180 L CA -1.215 53.589 54.840 -0.059 0.000 0.987 180 L CB 1.931 43.991 42.059 0.001 0.000 1.568 180 L HN 0.493 nan 8.230 nan 0.000 0.450 181 T N -1.354 113.223 114.554 0.038 0.000 2.932 181 T HA 0.203 4.553 4.350 0.001 0.000 0.289 181 T C 0.519 175.280 174.700 0.101 0.000 1.039 181 T CA -0.688 61.437 62.100 0.042 0.000 1.024 181 T CB 2.323 71.223 68.868 0.053 0.000 1.090 181 T HN 0.577 nan 8.240 nan 0.000 0.496 182 K N 1.103 121.551 120.400 0.080 0.000 2.059 182 K HA -0.233 4.088 4.320 0.001 0.000 0.212 182 K C 1.172 177.884 176.600 0.188 0.000 1.050 182 K CA 2.161 58.533 56.287 0.140 0.000 0.927 182 K CB -0.171 32.381 32.500 0.088 0.000 0.714 182 K HN 0.521 nan 8.250 nan 0.000 0.447 183 D N 0.865 121.337 120.400 0.120 0.000 2.157 183 D HA -0.190 4.451 4.640 0.001 0.000 0.197 183 D C 1.956 178.331 176.300 0.125 0.000 0.995 183 D CA 1.213 55.271 54.000 0.097 0.000 0.860 183 D CB -0.551 40.286 40.800 0.062 0.000 1.016 183 D HN 0.282 nan 8.370 nan 0.000 0.452 184 E N -0.014 120.272 120.200 0.143 0.000 2.187 184 E HA -0.209 4.141 4.350 0.001 0.000 0.199 184 E C 2.062 178.871 176.600 0.349 0.000 1.004 184 E CA 0.606 57.129 56.400 0.205 0.000 0.813 184 E CB -0.436 29.392 29.700 0.214 0.000 0.736 184 E HN 0.535 nan 8.360 nan 0.000 0.468 185 Y N 1.425 121.842 120.300 0.194 0.000 2.181 185 Y HA -0.198 4.352 4.550 0.001 0.000 0.288 185 Y C 2.141 178.207 175.900 0.276 0.000 1.146 185 Y CA 1.698 59.955 58.100 0.261 0.000 1.164 185 Y CB 0.202 38.748 38.460 0.142 0.000 0.982 185 Y HN 0.053 nan 8.280 nan 0.000 0.515 186 E N 0.141 120.404 120.200 0.104 0.000 2.072 186 E HA -0.149 4.202 4.350 0.001 0.000 0.190 186 E C 1.508 178.068 176.600 -0.066 0.000 0.982 186 E CA 0.607 56.987 56.400 -0.034 0.000 0.803 186 E CB -0.135 29.583 29.700 0.030 0.000 0.755 186 E HN 0.398 nan 8.360 nan 0.000 0.453 187 R N 0.920 121.379 120.500 -0.067 0.000 2.858 187 R HA 0.051 4.392 4.340 0.001 0.000 0.228 187 R C -0.269 175.711 176.300 -0.534 0.000 1.471 187 R CA 0.338 56.297 56.100 -0.236 0.000 1.342 187 R CB -0.183 29.976 30.300 -0.235 0.000 1.152 187 R HN 0.161 nan 8.270 nan 0.000 0.521 188 H N -2.511 116.508 119.070 -0.086 0.000 3.003 188 H HA 0.104 4.661 4.556 0.001 0.000 0.327 188 H C -0.277 174.885 175.328 -0.277 0.000 1.353 188 H CA -0.801 55.142 56.048 -0.173 0.000 1.142 188 H CB 1.346 31.012 29.762 -0.160 0.000 1.864 188 H HN -0.017 nan 8.280 nan 0.000 0.529 189 N N -0.143 118.410 118.700 -0.245 0.000 2.677 189 N HA -0.023 4.717 4.740 0.001 0.000 0.242 189 N C -0.149 175.098 175.510 -0.439 0.000 1.044 189 N CA 0.295 53.180 53.050 -0.275 0.000 0.934 189 N CB 0.847 39.239 38.487 -0.158 0.000 1.595 189 N HN 0.471 nan 8.380 nan 0.000 0.459 190 S N -0.300 115.097 115.700 -0.505 0.000 2.578 190 S HA 0.522 4.992 4.470 0.001 0.000 0.283 190 S C -1.111 173.013 174.600 -0.793 0.000 1.195 190 S CA -0.486 57.419 58.200 -0.493 0.000 1.050 190 S CB 1.147 64.191 63.200 -0.261 0.000 1.012 190 S HN 0.249 nan 8.310 nan 0.000 0.511 191 Y N 0.101 120.180 120.300 -0.369 0.000 2.492 191 Y HA 0.617 5.167 4.550 0.001 0.000 0.346 191 Y C 0.421 176.200 175.900 -0.202 0.000 0.997 191 Y CA -0.742 57.183 58.100 -0.292 0.000 1.025 191 Y CB 2.691 40.837 38.460 -0.522 0.000 1.263 191 Y HN 0.999 nan 8.280 nan 0.000 0.454 192 T N -1.624 112.989 114.554 0.098 0.000 2.883 192 T HA 0.576 4.927 4.350 0.001 0.000 0.296 192 T C -1.536 173.048 174.700 -0.193 0.000 1.117 192 T CA -0.864 61.218 62.100 -0.029 0.000 1.006 192 T CB 1.679 70.511 68.868 -0.059 0.000 1.191 192 T HN 0.770 nan 8.240 nan 0.000 0.508 193 c N 1.893 120.309 118.600 -0.307 0.000 2.455 193 c HA 0.618 5.189 4.570 0.001 0.000 0.321 193 c C -0.176 173.711 174.090 -0.339 0.000 1.102 193 c CA -0.352 55.634 56.329 -0.571 0.000 1.413 193 c CB -0.643 41.511 42.510 -0.593 0.000 1.952 193 c HN 1.070 nan 8.230 nan 0.000 0.428 194 E N 3.246 123.262 120.200 -0.306 0.000 2.227 194 E HA 0.658 5.009 4.350 0.001 0.000 0.282 194 E C -0.447 176.041 176.600 -0.187 0.000 1.015 194 E CA -0.164 56.122 56.400 -0.190 0.000 0.823 194 E CB 1.239 30.858 29.700 -0.134 0.000 1.081 194 E HN 0.840 nan 8.360 nan 0.000 0.396 195 A N 3.758 126.493 122.820 -0.142 0.000 2.410 195 A HA 0.356 4.677 4.320 0.001 0.000 0.289 195 A C -0.728 176.813 177.584 -0.071 0.000 1.200 195 A CA -0.699 51.260 52.037 -0.130 0.000 0.751 195 A CB 1.236 20.139 19.000 -0.162 0.000 1.161 195 A HN 0.544 nan 8.150 nan 0.000 0.459 196 T N 3.376 117.902 114.554 -0.048 0.000 2.744 196 T HA 0.474 4.825 4.350 0.001 0.000 0.291 196 T C -0.437 174.282 174.700 0.032 0.000 0.957 196 T CA 0.073 62.165 62.100 -0.013 0.000 1.002 196 T CB 0.174 69.028 68.868 -0.023 0.000 0.919 196 T HN 0.683 nan 8.240 nan 0.000 0.468 197 H N 1.974 121.006 119.070 -0.064 0.000 2.930 197 H HA 0.298 4.854 4.556 0.001 0.000 0.371 197 H C 0.788 176.104 175.328 -0.019 0.000 1.169 197 H CA -0.725 55.292 56.048 -0.052 0.000 1.157 197 H CB 1.846 31.564 29.762 -0.073 0.000 1.789 197 H HN 0.596 nan 8.280 nan 0.000 0.547 198 K N 1.323 121.350 120.400 -0.622 0.000 2.228 198 K HA -0.154 4.167 4.320 0.001 0.000 0.205 198 K C 1.191 177.736 176.600 -0.093 0.000 1.045 198 K CA 2.214 58.299 56.287 -0.336 0.000 0.931 198 K CB -0.035 32.228 32.500 -0.394 0.000 0.727 198 K HN 0.660 nan 8.250 nan 0.000 0.458 199 T N -1.689 112.937 114.554 0.121 0.000 3.163 199 T HA -0.018 4.333 4.350 0.001 0.000 0.260 199 T C 0.536 175.314 174.700 0.130 0.000 1.156 199 T CA 0.346 62.579 62.100 0.220 0.000 1.072 199 T CB -0.245 68.842 68.868 0.366 0.000 0.937 199 T HN 0.209 nan 8.240 nan 0.000 0.528 200 S N -0.057 115.697 115.700 0.090 0.000 2.546 200 S HA 0.463 4.934 4.470 0.001 0.000 0.272 200 S C 0.720 175.333 174.600 0.021 0.000 1.140 200 S CA -0.327 57.905 58.200 0.053 0.000 0.920 200 S CB 1.742 64.976 63.200 0.057 0.000 1.083 200 S HN 0.247 nan 8.310 nan 0.000 0.476 201 T N -0.782 113.780 114.554 0.013 0.000 2.942 201 T HA 0.098 4.449 4.350 0.001 0.000 0.265 201 T C 0.932 175.632 174.700 -0.001 0.000 1.062 201 T CA 0.833 62.934 62.100 0.002 0.000 1.139 201 T CB -0.613 68.256 68.868 0.002 0.000 0.883 201 T HN 0.989 nan 8.240 nan 0.000 0.468 202 S N 2.052 117.753 115.700 0.002 0.000 2.442 202 S HA 0.563 5.033 4.470 0.001 0.000 0.297 202 S C -3.105 171.490 174.600 -0.007 0.000 1.131 202 S CA -1.754 56.444 58.200 -0.004 0.000 1.092 202 S CB 1.117 64.314 63.200 -0.004 0.000 0.998 202 S HN 0.005 nan 8.310 nan 0.000 0.478 203 P HA 0.145 nan 4.420 nan 0.000 0.262 203 P C -0.512 176.767 177.300 -0.035 0.000 1.199 203 P CA 0.051 63.135 63.100 -0.027 0.000 0.763 203 P CB 0.063 31.742 31.700 -0.035 0.000 0.790 204 I N 3.900 124.446 120.570 -0.039 0.000 2.618 204 I HA 0.108 4.279 4.170 0.001 0.000 0.284 204 I C 0.472 176.546 176.117 -0.071 0.000 1.146 204 I CA 0.077 61.348 61.300 -0.048 0.000 1.425 204 I CB 0.258 38.226 38.000 -0.053 0.000 1.383 204 I HN 0.099 nan 8.210 nan 0.000 0.562 205 V N 3.533 123.408 119.914 -0.065 0.000 2.686 205 V HA 0.664 4.784 4.120 0.001 0.000 0.306 205 V C -0.572 175.480 176.094 -0.070 0.000 1.065 205 V CA -0.944 61.307 62.300 -0.080 0.000 0.894 205 V CB 1.778 33.559 31.823 -0.069 0.000 1.004 205 V HN 0.496 nan 8.190 nan 0.000 0.424 206 K N 2.184 122.534 120.400 -0.084 0.000 2.340 206 K HA 0.917 5.238 4.320 0.001 0.000 0.244 206 K C -0.558 176.022 176.600 -0.033 0.000 0.973 206 K CA -0.447 55.806 56.287 -0.057 0.000 0.828 206 K CB 2.267 34.724 32.500 -0.073 0.000 1.226 206 K HN 1.197 nan 8.250 nan 0.000 0.437 207 S N 0.004 115.716 115.700 0.020 0.000 2.543 207 S HA 0.735 5.206 4.470 0.001 0.000 0.274 207 S C -1.151 173.541 174.600 0.153 0.000 1.149 207 S CA -1.112 57.121 58.200 0.054 0.000 0.866 207 S CB 0.770 63.965 63.200 -0.009 0.000 1.111 207 S HN 0.493 nan 8.310 nan 0.000 0.457 208 F N 0.343 120.361 119.950 0.113 0.000 2.561 208 F HA 0.841 5.369 4.527 0.001 0.000 0.313 208 F C -1.058 174.861 175.800 0.198 0.000 1.126 208 F CA -0.825 57.252 58.000 0.128 0.000 0.918 208 F CB 1.155 40.232 39.000 0.129 0.000 1.199 208 F HN 0.734 nan 8.300 nan 0.000 0.444 209 N N 2.757 121.520 118.700 0.106 0.000 2.319 209 N HA 0.540 5.281 4.740 0.001 0.000 0.305 209 N C -0.582 175.044 175.510 0.193 0.000 1.103 209 N CA -0.795 52.263 53.050 0.013 0.000 0.815 209 N CB 1.794 40.271 38.487 -0.018 0.000 1.288 209 N HN 0.734 nan 8.380 nan 0.000 0.493 210 R N 0.000 120.590 120.500 0.149 0.000 2.786 210 R HA 0.000 4.341 4.340 0.001 0.000 0.208 210 R CA 0.000 56.202 56.100 0.171 0.000 0.921 210 R CB 0.000 30.341 30.300 0.069 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535