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 1ufr_1_A DATA FIRST_RESID 2 DATA SEQUENCE RFKAELXNAP EXRRALYRIA HEIVEANKGT EGLALVGIHT RGIPLAHRIA DATA SEQUENCE RFIAEFEGKE VPVGVLDITL XXXXXXXXXX XPQVRETRIP FDLTGKAIVL DATA SEQUENCE VDDVLYTGRT ARAALDALID LGRPRRIYLA VLVDRGHREL PIRADFVGKN DATA SEQUENCE VPTSRSEVVK VKVEEVDGED RVELWER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.239 176.300 -0.102 0.000 0.893 2 R CA 0.000 56.197 56.100 0.162 0.000 0.921 2 R CB 0.000 30.547 30.300 0.412 0.000 0.687 3 F N 3.655 123.146 119.950 -0.766 0.000 2.538 3 F HA 0.219 4.745 4.527 -0.001 0.000 0.371 3 F C 1.339 176.749 175.800 -0.650 0.000 1.087 3 F CA 0.996 58.122 58.000 -1.457 0.000 1.250 3 F CB 0.881 39.071 39.000 -1.350 0.000 1.110 3 F HN 0.174 nan 8.300 nan 0.000 0.570 4 K N 4.211 123.785 120.400 -1.377 0.000 2.325 4 K HA 0.622 4.942 4.320 -0.001 0.000 0.203 4 K C -0.654 175.420 176.600 -0.876 0.000 1.128 4 K CA 0.553 56.356 56.287 -0.806 0.000 0.931 4 K CB 0.538 32.762 32.500 -0.461 0.000 1.125 4 K HN 0.732 nan 8.250 nan 0.000 0.487 5 A N 0.682 122.781 122.820 -1.201 0.000 2.597 5 A HA 0.253 4.572 4.320 -0.001 0.000 0.292 5 A C -1.830 175.536 177.584 -0.362 0.000 1.057 5 A CA -0.712 50.966 52.037 -0.598 0.000 0.674 5 A CB 1.095 19.938 19.000 -0.261 0.000 1.278 5 A HN 0.204 nan 8.150 nan 0.000 0.416 6 E N 1.611 121.828 120.200 0.028 0.000 2.152 6 E HA 0.515 4.864 4.350 -0.001 0.000 0.285 6 E C -0.636 175.994 176.600 0.051 0.000 1.043 6 E CA -0.368 56.109 56.400 0.129 0.000 0.839 6 E CB 0.342 30.155 29.700 0.189 0.000 1.069 6 E HN 0.534 nan 8.360 nan 0.000 0.399 10 A N -0.287 122.574 122.820 0.068 0.000 1.884 10 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 10 A C -0.641 176.989 177.584 0.077 0.000 1.197 10 A CA 2.660 54.742 52.037 0.075 0.000 0.637 10 A CB -2.032 17.008 19.000 0.067 0.000 0.827 10 A HN 0.748 nan 8.150 nan 0.000 0.450 11 P HA -0.112 nan 4.420 nan 0.000 0.215 11 P C 0.491 177.821 177.300 0.050 0.000 1.157 11 P CA 1.196 64.322 63.100 0.043 0.000 0.874 11 P CB -0.123 31.592 31.700 0.025 0.000 0.790 15 R N 0.923 121.496 120.500 0.122 0.000 2.083 15 R HA -0.026 4.314 4.340 -0.001 0.000 0.237 15 R C 1.858 178.247 176.300 0.148 0.000 1.137 15 R CA 2.068 58.219 56.100 0.085 0.000 0.951 15 R CB -0.225 30.094 30.300 0.033 0.000 0.851 15 R HN 0.313 nan 8.270 nan 0.000 0.434 16 A N 0.968 123.873 122.820 0.141 0.000 1.877 16 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 16 A C 2.210 179.897 177.584 0.173 0.000 1.186 16 A CA 1.208 53.329 52.037 0.140 0.000 0.620 16 A CB -0.570 18.502 19.000 0.120 0.000 0.822 16 A HN 0.351 nan 8.150 nan 0.000 0.443 17 L N -2.283 119.071 121.223 0.218 0.000 2.131 17 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 17 L C 2.522 179.538 176.870 0.244 0.000 1.092 17 L CA 1.258 56.246 54.840 0.246 0.000 0.759 17 L CB -0.526 41.750 42.059 0.361 0.000 0.903 17 L HN 0.467 nan 8.230 nan 0.000 0.435 18 Y N -0.270 120.107 120.300 0.127 0.000 2.200 18 Y HA -0.199 4.351 4.550 -0.001 0.000 0.290 18 Y C 2.885 178.854 175.900 0.114 0.000 1.137 18 Y CA 1.358 59.487 58.100 0.048 0.000 1.163 18 Y CB -0.175 38.216 38.460 -0.115 0.000 0.988 18 Y HN 0.020 nan 8.280 nan 0.000 0.518 19 R N 0.198 120.851 120.500 0.254 0.000 2.081 19 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 19 R C 1.953 178.325 176.300 0.119 0.000 1.131 19 R CA 1.624 57.838 56.100 0.190 0.000 0.960 19 R CB -0.332 30.048 30.300 0.135 0.000 0.856 19 R HN 0.253 nan 8.270 nan 0.000 0.436 20 I N 1.081 121.699 120.570 0.080 0.000 2.127 20 I HA -0.269 3.900 4.170 -0.001 0.000 0.241 20 I C 2.597 178.613 176.117 -0.169 0.000 1.075 20 I CA 1.621 62.897 61.300 -0.040 0.000 1.334 20 I CB -1.606 36.394 38.000 0.001 0.000 1.040 20 I HN 0.272 nan 8.210 nan 0.000 0.405 21 A N 0.507 123.291 122.820 -0.060 0.000 1.873 21 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 21 A C 2.267 179.852 177.584 0.001 0.000 1.193 21 A CA 1.910 53.910 52.037 -0.062 0.000 0.629 21 A CB -1.117 17.897 19.000 0.023 0.000 0.826 21 A HN 0.456 nan 8.150 nan 0.000 0.447 22 H N -0.387 118.748 119.070 0.109 0.000 2.290 22 H HA -0.115 4.441 4.556 -0.001 0.000 0.298 22 H C 2.143 177.430 175.328 -0.069 0.000 1.087 22 H CA 1.846 57.889 56.048 -0.008 0.000 1.291 22 H CB -0.486 29.172 29.762 -0.173 0.000 1.369 22 H HN 0.689 nan 8.280 nan 0.000 0.492 23 E N 0.272 120.478 120.200 0.011 0.000 2.130 23 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 23 E C 2.399 178.825 176.600 -0.290 0.000 0.998 23 E CA 0.921 57.290 56.400 -0.052 0.000 0.806 23 E CB -0.079 29.652 29.700 0.052 0.000 0.738 23 E HN 0.428 nan 8.360 nan 0.000 0.459 24 I N 0.505 120.681 120.570 -0.658 0.000 2.142 24 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 24 I C 2.394 178.326 176.117 -0.310 0.000 1.078 24 I CA 0.897 61.736 61.300 -0.768 0.000 1.343 24 I CB -0.324 37.259 38.000 -0.696 0.000 1.046 24 I HN 0.001 nan 8.210 nan 0.000 0.405 25 V N 0.882 120.715 119.914 -0.136 0.000 2.287 25 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 25 V C 2.354 178.462 176.094 0.023 0.000 1.053 25 V CA 1.982 64.274 62.300 -0.014 0.000 1.027 25 V CB -0.775 31.128 31.823 0.132 0.000 0.646 25 V HN 0.438 nan 8.190 nan 0.000 0.447 26 E N 0.409 120.637 120.200 0.046 0.000 2.097 26 E HA -0.253 4.096 4.350 -0.001 0.000 0.196 26 E C 2.310 178.953 176.600 0.072 0.000 1.000 26 E CA 1.472 57.910 56.400 0.063 0.000 0.804 26 E CB -0.394 29.346 29.700 0.067 0.000 0.740 26 E HN 0.619 nan 8.360 nan 0.000 0.454 27 A N 1.444 124.307 122.820 0.072 0.000 1.902 27 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 27 A C 1.934 179.598 177.584 0.134 0.000 1.181 27 A CA 1.379 53.499 52.037 0.139 0.000 0.623 27 A CB -0.496 18.624 19.000 0.199 0.000 0.818 27 A HN 0.223 nan 8.150 nan 0.000 0.443 28 N N -0.675 118.053 118.700 0.046 0.000 2.398 28 N HA -0.065 4.675 4.740 -0.001 0.000 0.188 28 N C -0.468 175.082 175.510 0.067 0.000 1.122 28 N CA 0.209 53.309 53.050 0.082 0.000 0.866 28 N CB -0.079 38.423 38.487 0.024 0.000 0.970 28 N HN 0.122 nan 8.380 nan 0.000 0.462 29 K N -0.266 120.171 120.400 0.063 0.000 3.016 29 K HA -0.190 4.130 4.320 -0.001 0.000 0.262 29 K C 0.336 176.963 176.600 0.045 0.000 1.043 29 K CA 0.905 57.226 56.287 0.056 0.000 0.761 29 K CB -1.745 30.790 32.500 0.057 0.000 1.230 29 K HN 0.651 nan 8.250 nan 0.000 0.485 30 G N -1.843 106.980 108.800 0.038 0.000 2.320 30 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.274 30 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.274 30 G C 0.176 175.075 174.900 -0.001 0.000 1.324 30 G CA -0.078 45.038 45.100 0.027 0.000 0.957 30 G HN -0.119 nan 8.290 nan 0.000 0.481 31 T N 0.678 115.222 114.554 -0.017 0.000 3.040 31 T HA 0.246 4.596 4.350 -0.001 0.000 0.250 31 T C 0.628 175.302 174.700 -0.044 0.000 1.058 31 T CA 0.234 62.305 62.100 -0.048 0.000 0.988 31 T CB 0.086 68.914 68.868 -0.065 0.000 0.993 31 T HN 0.416 nan 8.240 nan 0.000 0.519 32 E N 1.610 121.797 120.200 -0.021 0.000 2.585 32 E HA 0.101 4.451 4.350 -0.001 0.000 0.252 32 E C 1.308 177.897 176.600 -0.019 0.000 0.981 32 E CA 0.478 56.868 56.400 -0.016 0.000 0.943 32 E CB 0.176 29.877 29.700 0.002 0.000 0.923 32 E HN 0.533 nan 8.360 nan 0.000 0.486 33 G N 3.571 112.349 108.800 -0.036 0.000 2.212 33 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.267 33 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.267 33 G C 0.240 175.105 174.900 -0.058 0.000 1.002 33 G CA 0.715 45.790 45.100 -0.042 0.000 0.729 33 G HN 0.437 nan 8.290 nan 0.000 0.517 34 L N 0.522 121.699 121.223 -0.077 0.000 2.371 34 L HA 0.772 5.111 4.340 -0.001 0.000 0.272 34 L C 0.286 177.050 176.870 -0.177 0.000 1.124 34 L CA 0.413 55.201 54.840 -0.087 0.000 0.816 34 L CB 1.322 43.329 42.059 -0.086 0.000 1.129 34 L HN 1.046 nan 8.230 nan 0.000 0.448 35 A N 5.335 128.057 122.820 -0.163 0.000 2.589 35 A HA 0.682 5.001 4.320 -0.001 0.000 0.296 35 A C -1.698 175.837 177.584 -0.081 0.000 1.062 35 A CA -0.667 51.214 52.037 -0.261 0.000 0.686 35 A CB 0.927 19.551 19.000 -0.626 0.000 1.282 35 A HN 0.635 nan 8.150 nan 0.000 0.404 36 L N 1.064 122.253 121.223 -0.056 0.000 2.331 36 L HA 0.820 5.159 4.340 -0.001 0.000 0.275 36 L C -0.809 176.109 176.870 0.079 0.000 1.022 36 L CA -1.198 53.643 54.840 0.001 0.000 0.812 36 L CB 1.902 43.919 42.059 -0.071 0.000 1.257 36 L HN 0.410 nan 8.230 nan 0.000 0.435 37 V N 0.955 120.911 119.914 0.071 0.000 2.482 37 V HA 0.493 4.612 4.120 -0.001 0.000 0.295 37 V C 0.325 176.429 176.094 0.017 0.000 1.026 37 V CA -0.532 61.808 62.300 0.067 0.000 0.856 37 V CB 1.738 33.618 31.823 0.094 0.000 1.001 37 V HN 0.895 nan 8.190 nan 0.000 0.424 38 G N 4.914 113.697 108.800 -0.027 0.000 2.395 38 G HA2 0.736 4.696 3.960 -0.001 0.000 0.283 38 G HA3 0.736 4.696 3.960 -0.001 0.000 0.283 38 G C -0.497 174.410 174.900 0.012 0.000 1.178 38 G CA -0.326 44.759 45.100 -0.025 0.000 0.837 38 G HN 0.883 nan 8.290 nan 0.000 0.518 39 I N -1.729 118.868 120.570 0.045 0.000 3.457 39 I HA 0.584 4.754 4.170 -0.001 0.000 0.307 39 I C 0.636 176.839 176.117 0.143 0.000 1.138 39 I CA -1.197 60.148 61.300 0.076 0.000 0.974 39 I CB 1.733 39.778 38.000 0.074 0.000 1.324 39 I HN 0.748 nan 8.210 nan 0.000 0.485 40 H N 1.282 120.361 119.070 0.015 0.000 2.626 40 H HA -0.253 4.302 4.556 -0.001 0.000 0.317 40 H C 0.452 175.789 175.328 0.015 0.000 1.140 40 H CA 0.788 56.847 56.048 0.019 0.000 1.134 40 H CB -0.552 29.227 29.762 0.029 0.000 1.486 40 H HN 1.079 nan 8.280 nan 0.000 0.417 41 T N -1.282 113.261 114.554 -0.019 0.000 13.579 41 T HA -0.389 3.961 4.350 -0.001 0.000 0.419 41 T C 1.486 176.165 174.700 -0.036 0.000 1.441 41 T CA 2.095 64.158 62.100 -0.061 0.000 2.351 41 T CB -0.886 67.896 68.868 -0.143 0.000 2.790 41 T HN 0.642 nan 8.240 nan 0.000 0.520 42 R N 1.920 122.386 120.500 -0.057 0.000 2.339 42 R HA 0.204 4.543 4.340 -0.001 0.000 0.199 42 R C 2.590 178.901 176.300 0.018 0.000 1.018 42 R CA 0.826 56.918 56.100 -0.014 0.000 1.036 42 R CB -0.411 29.878 30.300 -0.018 0.000 0.899 42 R HN 0.641 nan 8.270 nan 0.000 0.473 43 G N 1.061 109.881 108.800 0.034 0.000 2.421 43 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 43 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 43 G C 1.222 176.119 174.900 -0.005 0.000 1.143 43 G CA 0.317 45.440 45.100 0.039 0.000 0.784 43 G HN 0.076 nan 8.290 nan 0.000 0.541 44 I N 1.808 122.372 120.570 -0.009 0.000 2.099 44 I HA -0.055 4.114 4.170 -0.001 0.000 0.239 44 I C -0.069 176.034 176.117 -0.023 0.000 1.066 44 I CA 1.238 62.510 61.300 -0.046 0.000 1.324 44 I CB -0.996 37.014 38.000 0.015 0.000 1.037 44 I HN 0.089 nan 8.210 nan 0.000 0.401 45 P HA -0.145 nan 4.420 nan 0.000 0.216 45 P C 2.068 179.383 177.300 0.025 0.000 1.150 45 P CA 1.448 64.605 63.100 0.094 0.000 0.837 45 P CB -0.034 31.697 31.700 0.052 0.000 0.786 46 L N -1.298 119.919 121.223 -0.010 0.000 2.093 46 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 46 L C 2.493 179.306 176.870 -0.095 0.000 1.085 46 L CA 1.468 56.287 54.840 -0.035 0.000 0.755 46 L CB -1.203 40.857 42.059 0.002 0.000 0.904 46 L HN -0.046 nan 8.230 nan 0.000 0.435 47 A N -0.621 122.125 122.820 -0.123 0.000 1.858 47 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 47 A C 2.159 179.608 177.584 -0.224 0.000 1.190 47 A CA 1.520 53.445 52.037 -0.186 0.000 0.617 47 A CB -0.837 18.020 19.000 -0.240 0.000 0.827 47 A HN 0.398 nan 8.150 nan 0.000 0.443 48 H N -0.158 118.835 119.070 -0.128 0.000 2.353 48 H HA -0.108 4.447 4.556 -0.001 0.000 0.298 48 H C 2.335 177.492 175.328 -0.286 0.000 1.103 48 H CA 1.854 57.804 56.048 -0.163 0.000 1.293 48 H CB -0.224 29.467 29.762 -0.120 0.000 1.372 48 H HN 0.503 nan 8.280 nan 0.000 0.501 49 R N 0.091 120.453 120.500 -0.231 0.000 2.066 49 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 49 R C 2.628 178.370 176.300 -0.930 0.000 1.131 49 R CA 1.093 56.821 56.100 -0.620 0.000 0.955 49 R CB -0.243 29.750 30.300 -0.512 0.000 0.851 49 R HN 0.269 nan 8.270 nan 0.000 0.432 50 I N 0.799 121.063 120.570 -0.511 0.000 2.264 50 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 50 I C 2.605 178.511 176.117 -0.351 0.000 1.111 50 I CA 1.243 62.320 61.300 -0.370 0.000 1.382 50 I CB -0.403 37.477 38.000 -0.201 0.000 1.060 50 I HN 0.202 nan 8.210 nan 0.000 0.418 51 A N 0.609 123.248 122.820 -0.302 0.000 1.898 51 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 51 A C 2.472 179.895 177.584 -0.267 0.000 1.181 51 A CA 1.365 53.257 52.037 -0.242 0.000 0.620 51 A CB -0.586 18.323 19.000 -0.152 0.000 0.819 51 A HN 0.307 nan 8.150 nan 0.000 0.442 52 R N -1.241 119.065 120.500 -0.323 0.000 2.083 52 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 52 R C 1.764 177.965 176.300 -0.164 0.000 1.137 52 R CA 1.984 57.929 56.100 -0.258 0.000 0.951 52 R CB -0.417 29.687 30.300 -0.327 0.000 0.851 52 R HN 0.467 nan 8.270 nan 0.000 0.434 53 F N 0.885 120.645 119.950 -0.316 0.000 2.146 53 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 53 F C 2.292 177.704 175.800 -0.647 0.000 1.096 53 F CA 0.437 58.163 58.000 -0.458 0.000 1.275 53 F CB -0.816 37.698 39.000 -0.809 0.000 1.008 53 F HN 0.000 nan 8.300 nan 0.000 0.480 54 I N 0.127 120.380 120.570 -0.529 0.000 2.127 54 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 54 I C 2.634 178.248 176.117 -0.837 0.000 1.075 54 I CA 1.428 62.150 61.300 -0.963 0.000 1.334 54 I CB -0.838 36.853 38.000 -0.515 0.000 1.040 54 I HN 0.083 nan 8.210 nan 0.000 0.405 55 A N 0.045 122.608 122.820 -0.428 0.000 1.978 55 A HA -0.270 4.050 4.320 -0.001 0.000 0.220 55 A C 2.282 179.739 177.584 -0.212 0.000 1.170 55 A CA 1.861 53.738 52.037 -0.266 0.000 0.636 55 A CB -0.656 18.247 19.000 -0.162 0.000 0.810 55 A HN 0.519 nan 8.150 nan 0.000 0.448 56 E N -0.988 119.098 120.200 -0.190 0.000 2.153 56 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 56 E C 1.071 177.710 176.600 0.065 0.000 0.988 56 E CA 1.538 57.932 56.400 -0.009 0.000 0.811 56 E CB -0.095 29.691 29.700 0.143 0.000 0.746 56 E HN 0.826 nan 8.360 nan 0.000 0.466 57 F N -1.840 118.141 119.950 0.052 0.000 2.729 57 F HA 0.490 5.016 4.527 -0.001 0.000 0.315 57 F C 1.172 176.998 175.800 0.043 0.000 1.102 57 F CA -0.522 57.519 58.000 0.068 0.000 1.204 57 F CB 0.361 39.436 39.000 0.125 0.000 1.052 57 F HN -0.155 nan 8.300 nan 0.000 0.551 58 E N 0.229 120.333 120.200 -0.161 0.000 2.441 58 E HA 0.409 4.759 4.350 -0.001 0.000 0.212 58 E C 1.780 178.349 176.600 -0.052 0.000 0.840 58 E CA 0.948 57.307 56.400 -0.068 0.000 1.143 58 E CB 0.673 30.232 29.700 -0.236 0.000 1.153 58 E HN 0.388 nan 8.360 nan 0.000 0.539 59 G N 1.009 109.758 108.800 -0.085 0.000 4.677 59 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.215 59 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.215 59 G C -0.232 174.625 174.900 -0.071 0.000 1.506 59 G CA 0.080 45.149 45.100 -0.051 0.000 1.016 59 G HN 0.248 nan 8.290 nan 0.000 0.653 60 K N 2.606 122.962 120.400 -0.073 0.000 2.336 60 K HA 0.385 4.704 4.320 -0.001 0.000 0.262 60 K C 0.002 176.539 176.600 -0.106 0.000 0.992 60 K CA 0.112 56.353 56.287 -0.075 0.000 0.927 60 K CB 1.181 33.642 32.500 -0.065 0.000 0.956 60 K HN 0.691 nan 8.250 nan 0.000 0.495 61 E N 1.074 121.219 120.200 -0.092 0.000 2.231 61 E HA 0.240 4.590 4.350 -0.001 0.000 0.277 61 E C -1.125 175.406 176.600 -0.115 0.000 0.999 61 E CA -0.867 55.471 56.400 -0.103 0.000 0.827 61 E CB 1.552 31.207 29.700 -0.075 0.000 1.101 61 E HN 0.326 nan 8.360 nan 0.000 0.393 62 V N 5.641 125.474 119.914 -0.134 0.000 2.398 62 V HA 0.301 4.420 4.120 -0.001 0.000 0.286 62 V C -2.181 173.829 176.094 -0.139 0.000 1.026 62 V CA -1.847 60.361 62.300 -0.153 0.000 0.868 62 V CB 1.255 32.976 31.823 -0.170 0.000 0.982 62 V HN 0.727 nan 8.190 nan 0.000 0.443 63 P HA 0.207 nan 4.420 nan 0.000 0.268 63 P C -0.909 176.345 177.300 -0.077 0.000 1.205 63 P CA -0.043 62.969 63.100 -0.146 0.000 0.771 63 P CB 0.631 32.106 31.700 -0.374 0.000 0.858 64 V N 3.283 123.241 119.914 0.073 0.000 2.407 64 V HA 0.571 4.691 4.120 -0.001 0.000 0.291 64 V C 0.736 176.929 176.094 0.165 0.000 1.018 64 V CA -0.350 61.977 62.300 0.046 0.000 0.842 64 V CB 1.424 33.158 31.823 -0.148 0.000 0.996 64 V HN 0.743 nan 8.190 nan 0.000 0.426 65 G N 3.342 112.283 108.800 0.235 0.000 2.488 65 G HA2 0.645 4.605 3.960 -0.001 0.000 0.318 65 G HA3 0.645 4.605 3.960 -0.001 0.000 0.318 65 G C -1.090 173.812 174.900 0.004 0.000 1.188 65 G CA -0.517 44.648 45.100 0.108 0.000 0.944 65 G HN 0.528 nan 8.290 nan 0.000 0.495 66 V N 0.529 120.426 119.914 -0.028 0.000 2.656 66 V HA 0.527 4.646 4.120 -0.001 0.000 0.307 66 V C -0.846 175.233 176.094 -0.025 0.000 1.051 66 V CA -0.566 61.722 62.300 -0.021 0.000 0.893 66 V CB 1.805 33.627 31.823 -0.000 0.000 0.999 66 V HN 0.612 nan 8.190 nan 0.000 0.426 67 L N 3.851 125.068 121.223 -0.009 0.000 2.448 67 L HA 0.480 4.820 4.340 -0.001 0.000 0.257 67 L C -0.173 176.705 176.870 0.014 0.000 1.504 67 L CA 0.048 54.885 54.840 -0.005 0.000 0.852 67 L CB 1.018 43.075 42.059 -0.004 0.000 1.051 67 L HN 0.643 nan 8.230 nan 0.000 0.518 68 D N 3.291 123.700 120.400 0.014 0.000 2.540 68 D HA 0.060 4.699 4.640 -0.001 0.000 0.237 68 D C -0.224 176.097 176.300 0.035 0.000 1.181 68 D CA 0.395 54.411 54.000 0.026 0.000 1.119 68 D CB 0.136 40.945 40.800 0.014 0.000 1.119 68 D HN 0.526 nan 8.370 nan 0.000 0.498 69 I N 1.624 122.226 120.570 0.054 0.000 2.460 69 I HA 0.303 4.473 4.170 -0.001 0.000 0.298 69 I C -0.657 175.523 176.117 0.106 0.000 0.989 69 I CA -0.195 61.139 61.300 0.056 0.000 1.173 69 I CB 1.644 39.666 38.000 0.036 0.000 1.338 69 I HN 0.002 nan 8.210 nan 0.000 0.456 70 T N 6.864 121.475 114.554 0.095 0.000 2.923 70 T HA 0.503 4.853 4.350 -0.001 0.000 0.311 70 T C -0.515 174.231 174.700 0.077 0.000 1.183 70 T CA -0.509 61.677 62.100 0.144 0.000 1.020 70 T CB 1.841 70.794 68.868 0.141 0.000 1.165 70 T HN 0.376 nan 8.240 nan 0.000 0.482 84 Q N 0.674 120.485 119.800 0.018 0.000 2.413 84 Q HA 0.792 5.131 4.340 -0.001 0.000 0.276 84 Q C -1.589 174.422 176.000 0.020 0.000 1.099 84 Q CA -0.995 54.817 55.803 0.015 0.000 0.814 84 Q CB 2.686 31.432 28.738 0.015 0.000 1.379 84 Q HN 0.074 nan 8.270 nan 0.000 0.436 85 V N 3.719 123.641 119.914 0.012 0.000 2.569 85 V HA 0.340 4.459 4.120 -0.001 0.000 0.301 85 V C 0.318 176.415 176.094 0.005 0.000 1.044 85 V CA -0.600 61.707 62.300 0.011 0.000 0.874 85 V CB 1.699 33.526 31.823 0.006 0.000 1.002 85 V HN 0.871 nan 8.190 nan 0.000 0.424 86 R N 1.938 122.441 120.500 0.005 0.000 2.119 86 R HA 0.165 4.504 4.340 -0.001 0.000 0.222 86 R C 0.520 176.819 176.300 -0.002 0.000 1.088 86 R CA 0.753 56.853 56.100 0.000 0.000 0.984 86 R CB 0.576 30.875 30.300 -0.001 0.000 0.884 86 R HN 0.792 nan 8.270 nan 0.000 0.447 87 E N -0.096 120.103 120.200 -0.002 0.000 2.451 87 E HA 0.131 4.480 4.350 -0.001 0.000 0.295 87 E C -1.719 174.875 176.600 -0.009 0.000 0.966 87 E CA -0.304 56.093 56.400 -0.005 0.000 0.808 87 E CB 1.935 31.634 29.700 -0.002 0.000 1.242 87 E HN -0.155 nan 8.360 nan 0.000 0.412 88 T N 4.457 119.000 114.554 -0.018 0.000 2.815 88 T HA 0.506 4.855 4.350 -0.001 0.000 0.289 88 T C -0.625 174.047 174.700 -0.046 0.000 1.000 88 T CA -0.638 61.443 62.100 -0.031 0.000 0.958 88 T CB 0.724 69.571 68.868 -0.035 0.000 0.944 88 T HN 0.294 nan 8.240 nan 0.000 0.442 89 R N 3.336 123.802 120.500 -0.057 0.000 2.468 89 R HA 0.488 4.827 4.340 -0.001 0.000 0.302 89 R C -0.935 175.280 176.300 -0.143 0.000 1.041 89 R CA -0.502 55.553 56.100 -0.073 0.000 0.899 89 R CB 1.429 31.710 30.300 -0.032 0.000 1.167 89 R HN 0.568 nan 8.270 nan 0.000 0.483 90 I N 4.098 124.528 120.570 -0.234 0.000 2.595 90 I HA 0.249 4.419 4.170 -0.001 0.000 0.275 90 I C -1.814 173.991 176.117 -0.521 0.000 1.092 90 I CA -1.950 59.041 61.300 -0.514 0.000 1.145 90 I CB 1.874 39.550 38.000 -0.541 0.000 1.276 90 I HN 0.252 nan 8.210 nan 0.000 0.497 91 P HA 0.030 nan 4.420 nan 0.000 0.279 91 P C -0.733 176.603 177.300 0.060 0.000 1.451 91 P CA 0.665 63.722 63.100 -0.073 0.000 0.783 91 P CB -0.484 31.264 31.700 0.079 0.000 1.490 92 F N -4.287 115.663 119.950 0.001 0.000 2.779 92 F HA 0.508 5.034 4.527 -0.000 0.000 0.316 92 F C -1.084 174.717 175.800 0.002 0.000 1.164 92 F CA -1.818 56.183 58.000 0.001 0.000 0.924 92 F CB 0.643 39.644 39.000 0.000 0.000 1.348 92 F HN -0.427 nan 8.300 nan 0.000 0.467 93 D N 1.589 122.163 120.400 0.290 0.000 2.316 93 D HA 0.291 4.931 4.640 -0.001 0.000 0.245 93 D C 0.819 177.274 176.300 0.259 0.000 1.171 93 D CA 0.017 54.121 54.000 0.173 0.000 0.856 93 D CB 1.467 42.334 40.800 0.112 0.000 1.090 93 D HN 0.722 nan 8.370 nan 0.000 0.476 94 L N 2.292 123.626 121.223 0.184 0.000 2.201 94 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 94 L C 1.263 178.206 176.870 0.122 0.000 1.105 94 L CA 0.677 55.634 54.840 0.195 0.000 0.775 94 L CB -0.323 41.803 42.059 0.112 0.000 0.913 94 L HN 0.330 nan 8.230 nan 0.000 0.440 95 T N 0.495 115.100 114.554 0.085 0.000 2.905 95 T HA 0.179 4.529 4.350 -0.001 0.000 0.299 95 T C 1.241 175.973 174.700 0.053 0.000 1.024 95 T CA 0.913 63.047 62.100 0.057 0.000 1.151 95 T CB 0.732 69.625 68.868 0.042 0.000 0.987 95 T HN 0.604 nan 8.240 nan 0.000 0.535 96 G N 3.068 111.893 108.800 0.041 0.000 2.220 96 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.269 96 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.269 96 G C 0.276 175.199 174.900 0.038 0.000 0.977 96 G CA 0.517 45.638 45.100 0.034 0.000 0.634 96 G HN 0.671 nan 8.290 nan 0.000 0.539 97 K N 0.400 120.830 120.400 0.051 0.000 2.107 97 K HA 0.650 4.970 4.320 -0.001 0.000 0.251 97 K C 0.347 176.986 176.600 0.066 0.000 1.012 97 K CA 0.034 56.349 56.287 0.045 0.000 0.920 97 K CB 1.179 33.702 32.500 0.038 0.000 1.033 97 K HN 0.451 nan 8.250 nan 0.000 0.478 98 A N 2.945 125.811 122.820 0.077 0.000 2.366 98 A HA 0.319 4.638 4.320 -0.001 0.000 0.322 98 A C -0.412 177.268 177.584 0.160 0.000 1.397 98 A CA -0.610 51.522 52.037 0.158 0.000 0.984 98 A CB -0.144 18.979 19.000 0.203 0.000 1.149 98 A HN 0.424 nan 8.150 nan 0.000 0.540 99 I N 3.524 124.204 120.570 0.184 0.000 2.336 99 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 99 I C -0.248 176.018 176.117 0.250 0.000 0.991 99 I CA -0.561 60.845 61.300 0.177 0.000 1.227 99 I CB 1.379 39.475 38.000 0.159 0.000 1.366 99 I HN 0.257 nan 8.210 nan 0.000 0.466 100 V N 7.434 127.466 119.914 0.196 0.000 2.334 100 V HA 0.340 4.459 4.120 -0.001 0.000 0.281 100 V C 0.349 176.531 176.094 0.147 0.000 1.016 100 V CA -0.679 61.751 62.300 0.218 0.000 0.832 100 V CB 1.497 33.392 31.823 0.120 0.000 0.999 100 V HN 0.450 nan 8.190 nan 0.000 0.439 101 L N 5.430 126.747 121.223 0.156 0.000 2.410 101 L HA 0.361 4.701 4.340 -0.001 0.000 0.273 101 L C -0.280 176.652 176.870 0.104 0.000 1.144 101 L CA -0.087 54.818 54.840 0.108 0.000 0.863 101 L CB 1.211 43.327 42.059 0.094 0.000 1.140 101 L HN 0.382 nan 8.230 nan 0.000 0.463 102 V N 2.646 122.601 119.914 0.068 0.000 2.384 102 V HA 0.386 4.505 4.120 -0.001 0.000 0.287 102 V C -0.475 175.659 176.094 0.066 0.000 1.020 102 V CA -0.525 61.812 62.300 0.060 0.000 0.850 102 V CB 1.740 33.571 31.823 0.012 0.000 0.987 102 V HN 0.631 nan 8.190 nan 0.000 0.436 103 D N 2.229 122.681 120.400 0.085 0.000 2.575 103 D HA 0.321 4.960 4.640 -0.001 0.000 0.236 103 D C 0.522 176.890 176.300 0.113 0.000 1.075 103 D CA -0.490 53.573 54.000 0.105 0.000 0.860 103 D CB 2.410 43.260 40.800 0.085 0.000 1.475 103 D HN 0.590 nan 8.370 nan 0.000 0.474 104 D N 1.226 121.714 120.400 0.147 0.000 2.137 104 D HA -0.053 4.587 4.640 -0.001 0.000 0.202 104 D C 0.221 176.598 176.300 0.127 0.000 0.970 104 D CA 0.704 54.780 54.000 0.126 0.000 0.837 104 D CB 0.192 41.062 40.800 0.115 0.000 0.981 104 D HN 0.106 nan 8.370 nan 0.000 0.475 105 V N 1.054 121.062 119.914 0.157 0.000 2.569 105 V HA 0.262 4.381 4.120 -0.001 0.000 0.301 105 V C -1.028 175.122 176.094 0.093 0.000 1.044 105 V CA -1.077 61.294 62.300 0.119 0.000 0.874 105 V CB 2.204 34.099 31.823 0.120 0.000 1.002 105 V HN 0.110 nan 8.190 nan 0.000 0.424 106 L N 5.466 126.744 121.223 0.091 0.000 2.264 106 L HA 0.527 4.866 4.340 -0.001 0.000 0.289 106 L C -0.503 176.471 176.870 0.172 0.000 1.044 106 L CA 0.485 55.382 54.840 0.094 0.000 0.807 106 L CB 0.713 42.818 42.059 0.077 0.000 1.192 106 L HN 0.687 nan 8.230 nan 0.000 0.425 107 Y N 2.377 122.680 120.300 0.005 0.000 2.844 107 Y HA 0.162 4.712 4.550 -0.001 0.000 0.130 107 Y C 1.865 177.788 175.900 0.039 0.000 0.874 107 Y CA 0.861 58.982 58.100 0.035 0.000 1.804 107 Y CB -0.162 38.310 38.460 0.020 0.000 1.191 107 Y HN 0.646 nan 8.280 nan 0.000 0.336 108 T N -1.218 113.230 114.554 -0.175 0.000 3.072 108 T HA 0.216 4.566 4.350 -0.001 0.000 0.266 108 T C 1.520 176.168 174.700 -0.086 0.000 1.127 108 T CA 1.243 63.206 62.100 -0.229 0.000 1.107 108 T CB -0.558 68.085 68.868 -0.375 0.000 0.910 108 T HN 1.084 nan 8.240 nan 0.000 0.513 109 G N 1.589 110.364 108.800 -0.042 0.000 2.199 109 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.254 109 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.254 109 G C 1.095 175.967 174.900 -0.047 0.000 0.982 109 G CA 0.344 45.427 45.100 -0.029 0.000 0.632 109 G HN 0.549 nan 8.290 nan 0.000 0.529 110 R N -0.022 120.436 120.500 -0.070 0.000 2.092 110 R HA 0.021 4.361 4.340 -0.001 0.000 0.231 110 R C 2.696 178.962 176.300 -0.056 0.000 1.119 110 R CA 1.847 57.909 56.100 -0.063 0.000 0.970 110 R CB -0.486 29.769 30.300 -0.074 0.000 0.864 110 R HN 0.438 nan 8.270 nan 0.000 0.440 111 T N 0.859 115.367 114.554 -0.077 0.000 2.701 111 T HA -0.103 4.246 4.350 -0.001 0.000 0.263 111 T C 1.997 176.663 174.700 -0.056 0.000 1.040 111 T CA 1.350 63.398 62.100 -0.087 0.000 1.147 111 T CB -0.283 68.463 68.868 -0.203 0.000 0.865 111 T HN 0.361 nan 8.240 nan 0.000 0.426 112 A N 2.328 125.118 122.820 -0.051 0.000 1.892 112 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 112 A C 2.334 179.910 177.584 -0.013 0.000 1.188 112 A CA 1.743 53.768 52.037 -0.020 0.000 0.631 112 A CB -0.632 18.363 19.000 -0.009 0.000 0.822 112 A HN 0.277 nan 8.150 nan 0.000 0.447 113 R N 0.071 120.558 120.500 -0.020 0.000 2.091 113 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 113 R C 2.244 178.536 176.300 -0.014 0.000 1.136 113 R CA 1.841 57.930 56.100 -0.018 0.000 0.959 113 R CB -0.822 29.464 30.300 -0.023 0.000 0.856 113 R HN 0.446 nan 8.270 nan 0.000 0.437 114 A N 0.653 123.463 122.820 -0.017 0.000 1.933 114 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 114 A C 2.411 179.992 177.584 -0.005 0.000 1.175 114 A CA 1.828 53.858 52.037 -0.012 0.000 0.628 114 A CB -0.670 18.323 19.000 -0.012 0.000 0.814 114 A HN 0.507 nan 8.150 nan 0.000 0.444 115 A N -0.637 122.182 122.820 -0.002 0.000 1.898 115 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 115 A C 2.110 179.698 177.584 0.008 0.000 1.181 115 A CA 1.655 53.697 52.037 0.007 0.000 0.620 115 A CB -0.612 18.397 19.000 0.015 0.000 0.819 115 A HN 0.581 nan 8.150 nan 0.000 0.442 116 L N 0.175 121.402 121.223 0.006 0.000 2.042 116 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 116 L C 1.839 178.709 176.870 0.000 0.000 1.076 116 L CA 2.570 57.413 54.840 0.005 0.000 0.749 116 L CB -0.696 41.362 42.059 -0.001 0.000 0.893 116 L HN 0.437 nan 8.230 nan 0.000 0.432 117 D N -0.859 119.539 120.400 -0.004 0.000 2.092 117 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 117 D C 2.214 178.511 176.300 -0.004 0.000 0.994 117 D CA 1.583 55.580 54.000 -0.006 0.000 0.828 117 D CB -0.133 40.663 40.800 -0.008 0.000 0.963 117 D HN 0.447 nan 8.370 nan 0.000 0.450 118 A N 0.180 122.998 122.820 -0.004 0.000 1.883 118 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 118 A C 2.326 179.906 177.584 -0.006 0.000 1.186 118 A CA 1.144 53.178 52.037 -0.006 0.000 0.624 118 A CB -0.919 18.078 19.000 -0.006 0.000 0.822 118 A HN 0.289 nan 8.150 nan 0.000 0.444 119 L N -0.636 120.587 121.223 0.001 0.000 1.989 119 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 119 L C 2.526 179.399 176.870 0.005 0.000 1.071 119 L CA 1.730 56.574 54.840 0.006 0.000 0.749 119 L CB -0.576 41.497 42.059 0.023 0.000 0.890 119 L HN 0.399 nan 8.230 nan 0.000 0.431 120 I N -0.246 120.327 120.570 0.004 0.000 2.423 120 I HA -0.304 3.865 4.170 -0.001 0.000 0.254 120 I C 1.722 177.838 176.117 -0.001 0.000 1.151 120 I CA 1.096 62.397 61.300 0.002 0.000 1.421 120 I CB -0.402 37.597 38.000 -0.001 0.000 1.079 120 I HN 0.327 nan 8.210 nan 0.000 0.431 121 D N 0.486 120.884 120.400 -0.004 0.000 2.347 121 D HA -0.003 4.637 4.640 -0.001 0.000 0.215 121 D C 2.041 178.336 176.300 -0.009 0.000 0.976 121 D CA 0.942 54.938 54.000 -0.007 0.000 0.884 121 D CB 0.334 41.129 40.800 -0.009 0.000 0.915 121 D HN 0.397 nan 8.370 nan 0.000 0.526 122 L N -0.746 120.471 121.223 -0.010 0.000 2.638 122 L HA 0.323 4.663 4.340 -0.001 0.000 0.232 122 L C 1.179 178.046 176.870 -0.005 0.000 1.099 122 L CA -0.103 54.727 54.840 -0.015 0.000 0.883 122 L CB 0.723 42.764 42.059 -0.030 0.000 1.136 122 L HN -0.063 nan 8.230 nan 0.000 0.492 123 G N -0.244 108.559 108.800 0.005 0.000 2.349 123 G HA2 0.325 4.285 3.960 -0.001 0.000 0.294 123 G HA3 0.325 4.285 3.960 -0.001 0.000 0.294 123 G C -1.547 173.365 174.900 0.020 0.000 1.380 123 G CA -0.794 44.316 45.100 0.017 0.000 0.811 123 G HN -0.156 nan 8.290 nan 0.000 0.519 124 R N 0.963 121.477 120.500 0.024 0.000 2.477 124 R HA 0.383 4.723 4.340 -0.001 0.000 0.285 124 R C -2.754 173.562 176.300 0.027 0.000 1.415 124 R CA -1.680 54.431 56.100 0.020 0.000 1.446 124 R CB 0.819 31.126 30.300 0.013 0.000 1.110 124 R HN 0.263 nan 8.270 nan 0.000 0.590 125 P HA 0.060 nan 4.420 nan 0.000 0.268 125 P C 0.865 178.178 177.300 0.022 0.000 1.208 125 P CA -0.218 62.908 63.100 0.042 0.000 0.777 125 P CB 0.917 32.648 31.700 0.051 0.000 0.875 126 R N 2.369 122.885 120.500 0.027 0.000 2.092 126 R HA -0.041 4.298 4.340 -0.001 0.000 0.231 126 R C 0.546 176.840 176.300 -0.011 0.000 1.119 126 R CA 1.355 57.464 56.100 0.015 0.000 0.970 126 R CB 0.159 30.477 30.300 0.030 0.000 0.864 126 R HN 0.428 nan 8.270 nan 0.000 0.440 127 R N -0.740 119.751 120.500 -0.015 0.000 2.692 127 R HA 0.405 4.745 4.340 -0.001 0.000 0.269 127 R C -1.800 174.451 176.300 -0.081 0.000 1.030 127 R CA -0.619 55.419 56.100 -0.104 0.000 0.882 127 R CB 1.402 31.583 30.300 -0.198 0.000 1.250 127 R HN 0.076 nan 8.270 nan 0.000 0.465 128 I N 3.466 123.933 120.570 -0.171 0.000 2.500 128 I HA 0.344 4.514 4.170 -0.001 0.000 0.286 128 I C -1.190 174.858 176.117 -0.116 0.000 1.063 128 I CA -0.698 60.571 61.300 -0.052 0.000 1.062 128 I CB 1.532 39.525 38.000 -0.011 0.000 1.223 128 I HN 0.546 nan 8.210 nan 0.000 0.435 129 Y N 5.547 125.895 120.300 0.080 0.000 2.519 129 Y HA 0.637 5.186 4.550 -0.001 0.000 0.324 129 Y C -0.263 175.690 175.900 0.087 0.000 1.214 129 Y CA -0.951 57.200 58.100 0.085 0.000 1.260 129 Y CB 1.270 39.886 38.460 0.260 0.000 1.311 129 Y HN 0.361 nan 8.280 nan 0.000 0.505 130 L N 1.713 123.077 121.223 0.236 0.000 2.404 130 L HA 0.825 5.164 4.340 -0.001 0.000 0.272 130 L C -1.090 175.909 176.870 0.216 0.000 0.980 130 L CA -0.805 54.136 54.840 0.168 0.000 0.836 130 L CB 0.817 42.921 42.059 0.074 0.000 1.238 130 L HN 0.631 nan 8.230 nan 0.000 0.408 131 A N 4.990 127.969 122.820 0.266 0.000 2.318 131 A HA 0.856 5.176 4.320 -0.001 0.000 0.324 131 A C -0.990 176.699 177.584 0.174 0.000 1.170 131 A CA -0.143 52.076 52.037 0.302 0.000 0.810 131 A CB 1.493 20.672 19.000 0.299 0.000 1.198 131 A HN 1.353 nan 8.150 nan 0.000 0.484 132 V N 1.592 121.601 119.914 0.159 0.000 2.841 132 V HA 0.568 4.688 4.120 -0.001 0.000 0.310 132 V C 0.505 176.668 176.094 0.115 0.000 1.090 132 V CA -0.611 61.761 62.300 0.119 0.000 0.930 132 V CB 1.377 33.260 31.823 0.101 0.000 1.014 132 V HN 0.933 nan 8.190 nan 0.000 0.425 133 L N 4.429 125.713 121.223 0.102 0.000 1.994 133 L HA 0.228 4.568 4.340 -0.001 0.000 0.208 133 L C 0.859 177.784 176.870 0.092 0.000 1.071 133 L CA 2.880 57.779 54.840 0.098 0.000 0.745 133 L CB 0.199 42.313 42.059 0.091 0.000 0.892 133 L HN 1.036 nan 8.230 nan 0.000 0.431 134 V N -1.278 118.688 119.914 0.086 0.000 2.841 134 V HA 0.552 4.671 4.120 -0.001 0.000 0.310 134 V C -1.629 174.508 176.094 0.072 0.000 1.090 134 V CA -0.808 61.537 62.300 0.074 0.000 0.930 134 V CB 1.813 33.675 31.823 0.065 0.000 1.014 134 V HN 0.291 nan 8.190 nan 0.000 0.425 135 D N 4.160 124.599 120.400 0.065 0.000 2.414 135 D HA 0.410 5.050 4.640 -0.001 0.000 0.232 135 D C 0.737 177.072 176.300 0.058 0.000 1.070 135 D CA -0.499 53.541 54.000 0.066 0.000 0.839 135 D CB 1.671 42.505 40.800 0.057 0.000 1.079 135 D HN 0.795 nan 8.370 nan 0.000 0.521 136 R N 3.004 123.546 120.500 0.069 0.000 2.480 136 R HA 0.469 4.809 4.340 -0.001 0.000 0.277 136 R C 1.101 177.478 176.300 0.128 0.000 1.008 136 R CA -0.097 56.042 56.100 0.065 0.000 1.090 136 R CB -0.200 30.096 30.300 -0.007 0.000 1.234 136 R HN 0.408 nan 8.270 nan 0.000 0.549 137 G N 1.388 110.247 108.800 0.098 0.000 2.692 137 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.248 137 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.248 137 G C -0.211 174.797 174.900 0.181 0.000 1.340 137 G CA -0.033 45.087 45.100 0.034 0.000 0.896 137 G HN 0.654 nan 8.290 nan 0.000 0.570 138 H N -1.299 117.847 119.070 0.126 0.000 2.933 138 H HA -0.121 4.435 4.556 -0.001 0.000 0.301 138 H C 1.147 176.489 175.328 0.023 0.000 1.280 138 H CA 1.179 57.294 56.048 0.112 0.000 1.155 138 H CB -1.181 28.735 29.762 0.257 0.000 1.379 138 H HN 0.701 nan 8.280 nan 0.000 0.419 139 R N 0.904 121.442 120.500 0.064 0.000 2.679 139 R HA 0.094 4.434 4.340 -0.001 0.000 0.268 139 R C 1.206 177.501 176.300 -0.009 0.000 1.044 139 R CA 0.267 56.376 56.100 0.015 0.000 1.105 139 R CB 0.564 30.866 30.300 0.004 0.000 0.989 139 R HN 0.583 nan 8.270 nan 0.000 0.447 140 E N 0.876 121.053 120.200 -0.038 0.000 2.641 140 E HA 0.252 4.602 4.350 -0.001 0.000 0.224 140 E C -0.310 176.268 176.600 -0.036 0.000 0.951 140 E CA 0.030 56.405 56.400 -0.043 0.000 1.102 140 E CB 0.690 30.345 29.700 -0.075 0.000 1.091 140 E HN 0.312 nan 8.360 nan 0.000 0.507 141 L N 0.191 121.395 121.223 -0.031 0.000 2.415 141 L HA 0.390 4.730 4.340 -0.001 0.000 0.256 141 L C -2.377 174.481 176.870 -0.021 0.000 1.010 141 L CA -2.158 52.666 54.840 -0.027 0.000 0.826 141 L CB 2.182 44.222 42.059 -0.030 0.000 1.405 141 L HN -0.228 nan 8.230 nan 0.000 0.410 142 P HA 0.126 nan 4.420 nan 0.000 0.269 142 P C -0.560 176.728 177.300 -0.020 0.000 1.601 142 P CA 0.330 63.419 63.100 -0.019 0.000 0.831 142 P CB -0.379 31.309 31.700 -0.020 0.000 1.688 143 I N 0.670 121.229 120.570 -0.018 0.000 2.488 143 I HA 0.408 4.578 4.170 -0.001 0.000 0.299 143 I C 0.812 176.921 176.117 -0.013 0.000 0.984 143 I CA -0.487 60.802 61.300 -0.017 0.000 1.250 143 I CB 1.072 39.064 38.000 -0.014 0.000 1.389 143 I HN -0.025 nan 8.210 nan 0.000 0.488 144 R N 2.594 123.084 120.500 -0.017 0.000 2.739 144 R HA 0.666 5.005 4.340 -0.001 0.000 0.271 144 R C -1.129 175.159 176.300 -0.020 0.000 1.010 144 R CA -0.939 55.152 56.100 -0.016 0.000 0.897 144 R CB 2.045 32.329 30.300 -0.026 0.000 1.236 144 R HN 0.702 nan 8.270 nan 0.000 0.466 145 A N 0.988 123.801 122.820 -0.012 0.000 2.331 145 A HA 0.295 4.614 4.320 -0.001 0.000 0.283 145 A C 0.422 177.951 177.584 -0.092 0.000 1.142 145 A CA -0.342 51.686 52.037 -0.015 0.000 0.812 145 A CB 0.309 19.328 19.000 0.031 0.000 1.074 145 A HN 0.643 nan 8.150 nan 0.000 0.497 146 D N 0.857 121.137 120.400 -0.200 0.000 2.162 146 D HA 0.030 4.669 4.640 -0.001 0.000 0.203 146 D C -0.515 175.345 176.300 -0.734 0.000 0.967 146 D CA 1.632 55.322 54.000 -0.516 0.000 0.840 146 D CB 0.064 40.441 40.800 -0.705 0.000 0.972 146 D HN 0.509 nan 8.370 nan 0.000 0.482 147 F N 0.158 120.159 119.950 0.085 0.000 2.529 147 F HA 0.422 4.949 4.527 -0.001 0.000 0.320 147 F C -0.136 175.699 175.800 0.059 0.000 1.118 147 F CA -1.065 56.972 58.000 0.062 0.000 0.915 147 F CB 2.082 41.109 39.000 0.045 0.000 1.161 147 F HN -0.434 nan 8.300 nan 0.000 0.445 148 V N 1.898 121.939 119.914 0.213 0.000 2.686 148 V HA 0.477 4.596 4.120 -0.001 0.000 0.306 148 V C 0.616 176.789 176.094 0.133 0.000 1.065 148 V CA -0.618 61.767 62.300 0.143 0.000 0.894 148 V CB 1.524 33.402 31.823 0.092 0.000 1.004 148 V HN 0.964 nan 8.190 nan 0.000 0.424 149 G N 3.039 111.910 108.800 0.119 0.000 2.414 149 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.215 149 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.215 149 G C 0.500 175.453 174.900 0.088 0.000 1.188 149 G CA 0.803 45.967 45.100 0.108 0.000 0.783 149 G HN 0.572 nan 8.290 nan 0.000 0.537 150 K N 0.027 120.473 120.400 0.077 0.000 2.543 150 K HA 0.162 4.482 4.320 -0.001 0.000 0.255 150 K C -1.657 174.975 176.600 0.053 0.000 0.934 150 K CA -0.740 55.584 56.287 0.061 0.000 0.810 150 K CB 1.261 33.795 32.500 0.057 0.000 1.315 150 K HN 0.021 nan 8.250 nan 0.000 0.433 151 N N 2.590 121.315 118.700 0.042 0.000 2.422 151 N HA 0.209 4.949 4.740 -0.001 0.000 0.264 151 N C -1.038 174.488 175.510 0.027 0.000 1.063 151 N CA -0.198 52.872 53.050 0.034 0.000 0.959 151 N CB 1.682 40.184 38.487 0.025 0.000 1.087 151 N HN 0.219 nan 8.380 nan 0.000 0.483 152 V N 4.866 124.796 119.914 0.027 0.000 2.325 152 V HA 0.286 4.405 4.120 -0.001 0.000 0.280 152 V C -2.189 173.916 176.094 0.019 0.000 1.016 152 V CA -1.756 60.557 62.300 0.021 0.000 0.818 152 V CB 1.529 33.365 31.823 0.023 0.000 1.019 152 V HN 0.455 nan 8.190 nan 0.000 0.434 153 P HA 0.276 nan 4.420 nan 0.000 0.271 153 P C 0.015 177.335 177.300 0.034 0.000 1.226 153 P CA 0.384 63.489 63.100 0.008 0.000 0.765 153 P CB 0.571 32.272 31.700 0.001 0.000 0.835 154 T N -0.583 114.020 114.554 0.081 0.000 2.864 154 T HA 0.717 5.067 4.350 -0.001 0.000 0.289 154 T C -0.207 174.648 174.700 0.258 0.000 1.082 154 T CA -0.819 61.358 62.100 0.129 0.000 1.009 154 T CB 1.253 70.187 68.868 0.111 0.000 1.234 154 T HN 0.257 nan 8.240 nan 0.000 0.526 155 S N -0.321 115.476 115.700 0.162 0.000 2.638 155 S HA 0.432 4.901 4.470 -0.001 0.000 0.298 155 S C 1.157 175.762 174.600 0.008 0.000 1.111 155 S CA -1.113 57.173 58.200 0.144 0.000 1.027 155 S CB 1.556 64.794 63.200 0.063 0.000 1.064 155 S HN 0.820 nan 8.310 nan 0.000 0.525 156 R N 1.142 121.593 120.500 -0.082 0.000 2.119 156 R HA -0.137 4.202 4.340 -0.001 0.000 0.246 156 R C 2.415 178.660 176.300 -0.092 0.000 1.146 156 R CA 1.964 57.933 56.100 -0.218 0.000 0.962 156 R CB -0.863 29.375 30.300 -0.102 0.000 0.863 156 R HN 0.883 nan 8.270 nan 0.000 0.442 157 S N 0.338 116.018 115.700 -0.033 0.000 2.461 157 S HA -0.039 4.431 4.470 -0.001 0.000 0.228 157 S C 0.631 175.230 174.600 -0.003 0.000 1.005 157 S CA 0.077 58.273 58.200 -0.007 0.000 0.942 157 S CB -0.027 63.178 63.200 0.008 0.000 0.776 157 S HN 0.271 nan 8.310 nan 0.000 0.514 158 E N 0.623 120.816 120.200 -0.013 0.000 2.410 158 E HA 0.440 4.789 4.350 -0.001 0.000 0.255 158 E C -1.054 175.526 176.600 -0.034 0.000 1.194 158 E CA -0.228 56.170 56.400 -0.004 0.000 0.955 158 E CB 0.779 30.476 29.700 -0.005 0.000 0.988 158 E HN 0.085 nan 8.360 nan 0.000 0.461 159 V N 1.432 121.351 119.914 0.007 0.000 2.808 159 V HA 0.207 4.326 4.120 -0.001 0.000 0.308 159 V C -0.674 175.433 176.094 0.022 0.000 1.099 159 V CA -0.862 61.420 62.300 -0.030 0.000 0.920 159 V CB 2.147 33.969 31.823 -0.001 0.000 1.014 159 V HN 0.350 nan 8.190 nan 0.000 0.425 160 V N 4.293 124.181 119.914 -0.043 0.000 2.394 160 V HA 0.488 4.608 4.120 -0.001 0.000 0.282 160 V C -0.068 176.039 176.094 0.022 0.000 1.031 160 V CA -0.745 61.568 62.300 0.021 0.000 0.881 160 V CB 1.687 33.504 31.823 -0.010 0.000 0.982 160 V HN 0.790 nan 8.190 nan 0.000 0.451 161 K N 3.705 124.153 120.400 0.080 0.000 2.358 161 K HA 0.635 4.955 4.320 -0.001 0.000 0.260 161 K C -1.231 175.416 176.600 0.079 0.000 0.956 161 K CA -0.563 55.739 56.287 0.025 0.000 0.834 161 K CB 2.214 34.678 32.500 -0.061 0.000 1.102 161 K HN 0.437 nan 8.250 nan 0.000 0.431 162 V N 4.213 124.155 119.914 0.046 0.000 2.394 162 V HA 0.274 4.394 4.120 -0.001 0.000 0.282 162 V C -0.336 175.785 176.094 0.045 0.000 1.031 162 V CA -0.634 61.702 62.300 0.061 0.000 0.881 162 V CB 1.277 33.135 31.823 0.057 0.000 0.982 162 V HN 0.639 nan 8.190 nan 0.000 0.451 163 K N 3.916 124.355 120.400 0.064 0.000 2.270 163 K HA 0.794 5.114 4.320 -0.001 0.000 0.255 163 K C -1.053 175.578 176.600 0.052 0.000 0.936 163 K CA -0.650 55.668 56.287 0.051 0.000 0.809 163 K CB 2.355 34.896 32.500 0.068 0.000 1.131 163 K HN 0.578 nan 8.250 nan 0.000 0.427 164 V N -0.663 119.273 119.914 0.037 0.000 2.841 164 V HA 0.317 4.437 4.120 -0.001 0.000 0.310 164 V C 1.060 177.173 176.094 0.032 0.000 1.090 164 V CA -0.884 61.441 62.300 0.040 0.000 0.930 164 V CB 1.916 33.761 31.823 0.036 0.000 1.014 164 V HN 0.689 nan 8.190 nan 0.000 0.425 165 E N 2.167 122.389 120.200 0.036 0.000 2.082 165 E HA -0.302 4.048 4.350 -0.001 0.000 0.215 165 E C 1.740 178.351 176.600 0.018 0.000 1.048 165 E CA 2.673 59.090 56.400 0.029 0.000 0.869 165 E CB -0.048 29.671 29.700 0.033 0.000 0.773 165 E HN 1.025 nan 8.360 nan 0.000 0.466 166 E N -0.284 119.925 120.200 0.015 0.000 2.233 166 E HA -0.150 4.199 4.350 -0.001 0.000 0.199 166 E C 1.988 178.591 176.600 0.004 0.000 1.004 166 E CA 1.203 57.607 56.400 0.007 0.000 0.819 166 E CB -0.005 29.700 29.700 0.008 0.000 0.738 166 E HN 0.114 nan 8.360 nan 0.000 0.478 167 V N -0.032 119.886 119.914 0.006 0.000 3.219 167 V HA 0.008 4.128 4.120 -0.001 0.000 0.240 167 V C 0.786 176.878 176.094 -0.002 0.000 1.222 167 V CA 0.872 63.171 62.300 -0.001 0.000 1.181 167 V CB 0.316 32.134 31.823 -0.007 0.000 0.941 167 V HN 0.142 nan 8.190 nan 0.000 0.471 168 D N 0.050 120.454 120.400 0.005 0.000 2.433 168 D HA 0.230 4.869 4.640 -0.001 0.000 0.211 168 D C 1.710 178.018 176.300 0.014 0.000 1.114 168 D CA 1.054 55.058 54.000 0.007 0.000 0.837 168 D CB 1.312 42.120 40.800 0.013 0.000 0.984 168 D HN 0.473 nan 8.370 nan 0.000 0.505 169 G N 2.228 111.037 108.800 0.015 0.000 2.184 169 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.264 169 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.264 169 G C 0.214 175.128 174.900 0.024 0.000 0.975 169 G CA 0.721 45.831 45.100 0.016 0.000 0.642 169 G HN 0.467 nan 8.290 nan 0.000 0.536 170 E N -0.083 120.136 120.200 0.031 0.000 2.363 170 E HA 0.407 4.756 4.350 -0.001 0.000 0.281 170 E C -2.022 174.608 176.600 0.050 0.000 0.953 170 E CA -0.855 55.569 56.400 0.040 0.000 0.778 170 E CB 1.053 30.777 29.700 0.040 0.000 1.220 170 E HN -0.046 nan 8.360 nan 0.000 0.431 171 D N 3.268 123.702 120.400 0.058 0.000 2.380 171 D HA 0.378 5.017 4.640 -0.001 0.000 0.230 171 D C -0.536 175.810 176.300 0.077 0.000 1.154 171 D CA 0.098 54.139 54.000 0.069 0.000 0.859 171 D CB 0.753 41.599 40.800 0.077 0.000 1.045 171 D HN 0.338 nan 8.370 nan 0.000 0.495 172 R N 1.273 121.825 120.500 0.087 0.000 2.634 172 R HA 0.466 4.806 4.340 -0.001 0.000 0.263 172 R C -2.093 174.279 176.300 0.121 0.000 1.060 172 R CA -0.672 55.491 56.100 0.105 0.000 0.898 172 R CB 1.342 31.710 30.300 0.114 0.000 1.253 172 R HN 0.105 nan 8.270 nan 0.000 0.461 173 V N 3.153 123.144 119.914 0.129 0.000 2.378 173 V HA 0.416 4.535 4.120 -0.001 0.000 0.288 173 V C -0.638 175.559 176.094 0.171 0.000 1.016 173 V CA -0.601 61.779 62.300 0.133 0.000 0.840 173 V CB 1.596 33.480 31.823 0.101 0.000 0.994 173 V HN 0.751 nan 8.190 nan 0.000 0.431 174 E N 3.652 123.996 120.200 0.239 0.000 2.207 174 E HA 0.619 4.968 4.350 -0.001 0.000 0.270 174 E C -1.273 175.474 176.600 0.246 0.000 0.927 174 E CA -1.012 55.575 56.400 0.313 0.000 0.799 174 E CB 2.885 33.002 29.700 0.695 0.000 1.172 174 E HN 0.417 nan 8.360 nan 0.000 0.404 175 L N 2.704 123.915 121.223 -0.019 0.000 2.313 175 L HA 0.512 4.852 4.340 -0.001 0.000 0.283 175 L C -1.823 174.922 176.870 -0.208 0.000 1.013 175 L CA -0.205 54.606 54.840 -0.049 0.000 0.816 175 L CB 0.364 42.332 42.059 -0.151 0.000 1.236 175 L HN 0.520 nan 8.230 nan 0.000 0.419 176 W N 3.283 124.486 121.300 -0.162 0.000 2.850 176 W HA 0.760 5.419 4.660 -0.000 0.000 0.349 176 W C -0.511 175.951 176.519 -0.094 0.000 1.133 176 W CA -0.462 56.808 57.345 -0.125 0.000 1.117 176 W CB 1.319 30.759 29.460 -0.033 0.000 1.442 176 W HN 0.552 nan 8.180 nan 0.000 0.575 177 E N 1.030 121.333 120.200 0.172 0.000 2.375 177 E HA 0.458 4.807 4.350 -0.001 0.000 0.280 177 E C -0.921 175.742 176.600 0.105 0.000 0.972 177 E CA -0.764 55.689 56.400 0.088 0.000 0.782 177 E CB 1.672 31.378 29.700 0.010 0.000 1.229 177 E HN 0.208 nan 8.360 nan 0.000 0.439 178 R N 0.000 120.544 120.500 0.074 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 178 R CA 0.000 56.141 56.100 0.068 0.000 0.921 178 R CB 0.000 30.335 30.300 0.059 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535