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 2h6n_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.259 176.094 0.275 0.000 1.182 31 V CA 0.000 62.438 62.300 0.230 0.000 1.235 31 V CB 0.000 31.896 31.823 0.121 0.000 1.184 32 K N 1.914 122.407 120.400 0.154 0.000 2.464 32 K HA 0.583 4.907 4.320 0.007 0.000 0.253 32 K C -2.861 173.694 176.600 -0.075 0.000 0.933 32 K CA -1.592 54.663 56.287 -0.053 0.000 0.801 32 K CB 3.062 35.509 32.500 -0.088 0.000 1.271 32 K HN 0.199 nan 8.250 nan 0.000 0.430 33 P HA 0.139 nan 4.420 nan 0.000 0.277 33 P C -0.827 176.372 177.300 -0.169 0.000 1.271 33 P CA -0.396 62.595 63.100 -0.182 0.000 0.795 33 P CB 0.490 32.016 31.700 -0.289 0.000 1.101 34 N N -1.000 117.586 118.700 -0.190 0.000 2.610 34 N HA 0.069 4.813 4.740 0.007 0.000 0.307 34 N C -0.859 174.579 175.510 -0.120 0.000 1.813 34 N CA -0.639 52.334 53.050 -0.128 0.000 0.901 34 N CB -1.103 37.330 38.487 -0.091 0.000 1.354 34 N HN 0.226 nan 8.380 nan 0.000 0.491 35 Y N 1.468 121.732 120.300 -0.060 0.000 2.881 35 Y HA 0.158 4.713 4.550 0.009 0.000 0.335 35 Y C 1.064 177.026 175.900 0.103 0.000 1.263 35 Y CA 0.460 58.571 58.100 0.017 0.000 1.572 35 Y CB 0.374 38.788 38.460 -0.076 0.000 1.237 35 Y HN 0.422 nan 8.280 nan 0.000 0.568 36 A N 4.285 127.291 122.820 0.310 0.000 2.386 36 A HA 0.588 4.912 4.320 0.007 0.000 0.311 36 A C -1.414 176.337 177.584 0.278 0.000 1.068 36 A CA -0.937 51.258 52.037 0.263 0.000 0.743 36 A CB 1.112 20.160 19.000 0.081 0.000 1.258 36 A HN 0.654 nan 8.150 nan 0.000 0.429 37 L N 1.716 123.014 121.223 0.125 0.000 2.462 37 L HA 0.287 4.631 4.340 0.007 0.000 0.272 37 L C 0.790 177.465 176.870 -0.325 0.000 1.166 37 L CA 0.715 55.337 54.840 -0.364 0.000 0.880 37 L CB 0.222 41.938 42.059 -0.571 0.000 1.142 37 L HN 0.739 nan 8.230 nan 0.000 0.473 38 K N 4.524 124.683 120.400 -0.402 0.000 2.306 38 K HA 0.302 4.626 4.320 0.007 0.000 0.200 38 K C -0.443 175.602 176.600 -0.924 0.000 1.083 38 K CA 0.782 56.708 56.287 -0.603 0.000 0.959 38 K CB 0.311 32.512 32.500 -0.498 0.000 0.994 38 K HN 0.429 nan 8.250 nan 0.000 0.492 39 F N 0.112 119.925 119.950 -0.229 0.000 2.601 39 F HA 0.324 4.855 4.527 0.006 0.000 0.309 39 F C -0.402 175.226 175.800 -0.286 0.000 1.089 39 F CA -0.839 57.045 58.000 -0.194 0.000 0.940 39 F CB 2.137 41.069 39.000 -0.113 0.000 1.273 39 F HN -0.394 nan 8.300 nan 0.000 0.450 40 T N 3.660 118.197 114.554 -0.029 0.000 2.786 40 T HA 0.574 4.928 4.350 0.007 0.000 0.283 40 T C -1.031 173.608 174.700 -0.102 0.000 0.992 40 T CA -0.446 61.578 62.100 -0.128 0.000 0.954 40 T CB 0.878 69.656 68.868 -0.149 0.000 0.934 40 T HN 0.161 nan 8.240 nan 0.000 0.440 41 L N 3.591 124.676 121.223 -0.230 0.000 2.264 41 L HA 0.684 5.029 4.340 0.007 0.000 0.287 41 L C 0.403 177.088 176.870 -0.309 0.000 1.039 41 L CA -0.498 54.092 54.840 -0.417 0.000 0.829 41 L CB 0.376 41.811 42.059 -1.040 0.000 1.211 41 L HN 0.786 nan 8.230 nan 0.000 0.427 42 A N 1.615 124.397 122.820 -0.065 0.000 2.325 42 A HA 0.884 5.208 4.320 0.007 0.000 0.333 42 A C 0.807 178.481 177.584 0.151 0.000 1.155 42 A CA 0.429 52.484 52.037 0.030 0.000 0.814 42 A CB 1.367 20.377 19.000 0.015 0.000 1.206 42 A HN 0.851 nan 8.150 nan 0.000 0.482 43 G N -0.146 108.715 108.800 0.101 0.000 3.758 43 G HA2 0.007 3.972 3.960 0.007 0.000 0.206 43 G HA3 0.007 3.972 3.960 0.007 0.000 0.206 43 G C 0.158 175.025 174.900 -0.055 0.000 0.946 43 G CA -0.351 44.735 45.100 -0.023 0.000 0.885 43 G HN 0.756 nan 8.290 nan 0.000 0.392 44 H N 1.568 120.704 119.070 0.110 0.000 2.790 44 H HA 0.335 4.895 4.556 0.007 0.000 0.358 44 H C 1.519 176.858 175.328 0.018 0.000 1.103 44 H CA 1.415 57.499 56.048 0.060 0.000 1.426 44 H CB 1.606 31.413 29.762 0.075 0.000 1.424 44 H HN 0.322 nan 8.280 nan 0.000 0.599 45 T N -0.475 114.166 114.554 0.146 0.000 3.054 45 T HA 0.268 4.622 4.350 0.007 0.000 0.255 45 T C 0.570 175.299 174.700 0.049 0.000 1.035 45 T CA -0.150 61.989 62.100 0.066 0.000 0.941 45 T CB 0.832 69.720 68.868 0.033 0.000 1.026 45 T HN 0.353 nan 8.240 nan 0.000 0.533 46 K N 0.277 120.709 120.400 0.053 0.000 2.399 46 K HA 0.758 5.083 4.320 0.007 0.000 0.260 46 K C -0.615 175.977 176.600 -0.013 0.000 1.049 46 K CA -1.136 55.157 56.287 0.011 0.000 0.890 46 K CB 1.788 34.283 32.500 -0.008 0.000 1.430 46 K HN 0.121 nan 8.250 nan 0.000 0.459 47 A N 1.033 123.830 122.820 -0.040 0.000 2.587 47 A HA 0.109 4.433 4.320 0.007 0.000 0.235 47 A C 0.117 177.625 177.584 -0.127 0.000 1.044 47 A CA 0.016 52.010 52.037 -0.071 0.000 0.754 47 A CB -0.228 18.727 19.000 -0.075 0.000 0.968 47 A HN 0.332 nan 8.150 nan 0.000 0.509 48 V N 2.947 122.775 119.914 -0.143 0.000 2.649 48 V HA 0.289 4.414 4.120 0.007 0.000 0.292 48 V C 1.393 177.387 176.094 -0.166 0.000 1.055 48 V CA 0.684 62.852 62.300 -0.220 0.000 1.023 48 V CB 1.367 33.092 31.823 -0.163 0.000 0.992 48 V HN 1.218 nan 8.190 nan 0.000 0.480 49 S N 1.244 116.844 115.700 -0.167 0.000 2.564 49 S HA 0.238 4.712 4.470 0.007 0.000 0.231 49 S C 0.639 175.235 174.600 -0.008 0.000 1.067 49 S CA 0.272 58.422 58.200 -0.084 0.000 0.908 49 S CB 0.543 63.677 63.200 -0.111 0.000 0.809 49 S HN 0.693 nan 8.310 nan 0.000 0.491 50 S N 0.460 116.098 115.700 -0.103 0.000 2.535 50 S HA 0.622 5.096 4.470 0.007 0.000 0.272 50 S C -1.435 173.034 174.600 -0.219 0.000 1.149 50 S CA -0.368 57.695 58.200 -0.228 0.000 0.888 50 S CB 1.641 64.731 63.200 -0.182 0.000 1.110 50 S HN 0.991 nan 8.310 nan 0.000 0.463 51 V N 1.824 121.557 119.914 -0.302 0.000 2.735 51 V HA 0.888 5.012 4.120 0.007 0.000 0.310 51 V C -1.377 174.595 176.094 -0.203 0.000 1.061 51 V CA -0.787 61.395 62.300 -0.197 0.000 0.913 51 V CB 1.970 33.674 31.823 -0.198 0.000 1.005 51 V HN 0.731 nan 8.190 nan 0.000 0.428 52 K N 3.387 123.752 120.400 -0.057 0.000 2.513 52 K HA 0.561 4.885 4.320 0.007 0.000 0.251 52 K C -1.472 175.256 176.600 0.214 0.000 0.939 52 K CA -0.255 56.102 56.287 0.115 0.000 0.793 52 K CB 2.364 35.054 32.500 0.316 0.000 1.241 52 K HN 0.698 nan 8.250 nan 0.000 0.431 53 F N 1.376 121.437 119.950 0.184 0.000 2.389 53 F HA 0.120 4.653 4.527 0.010 0.000 0.337 53 F C 1.551 177.110 175.800 -0.401 0.000 1.112 53 F CA 0.052 58.044 58.000 -0.014 0.000 1.192 53 F CB 0.823 39.743 39.000 -0.132 0.000 1.185 53 F HN 0.417 nan 8.300 nan 0.000 0.552 54 S N 2.619 117.907 115.700 -0.686 0.000 2.572 54 S HA 0.153 4.628 4.470 0.007 0.000 0.279 54 S C -2.002 172.266 174.600 -0.553 0.000 1.341 54 S CA -1.035 56.336 58.200 -1.383 0.000 1.043 54 S CB 0.998 63.321 63.200 -1.460 0.000 0.887 54 S HN 0.392 nan 8.310 nan 0.000 0.516 55 P HA -0.130 nan 4.420 nan 0.000 0.219 55 P C 0.956 178.151 177.300 -0.175 0.000 1.146 55 P CA 1.263 64.258 63.100 -0.175 0.000 0.808 55 P CB -0.205 31.449 31.700 -0.076 0.000 0.779 56 N N -1.259 117.324 118.700 -0.195 0.000 2.461 56 N HA 0.045 4.789 4.740 0.007 0.000 0.188 56 N C 1.295 176.718 175.510 -0.145 0.000 1.134 56 N CA 0.922 53.893 53.050 -0.132 0.000 0.878 56 N CB -1.103 37.332 38.487 -0.088 0.000 0.972 56 N HN 0.173 nan 8.380 nan 0.000 0.456 57 G N 0.077 108.720 108.800 -0.262 0.000 2.179 57 G HA2 -0.349 3.615 3.960 0.007 0.000 0.260 57 G HA3 -0.349 3.615 3.960 0.007 0.000 0.260 57 G C 0.765 175.553 174.900 -0.186 0.000 0.977 57 G CA 0.520 45.437 45.100 -0.304 0.000 0.641 57 G HN 0.501 nan 8.290 nan 0.000 0.533 58 E N -1.402 118.612 120.200 -0.311 0.000 2.170 58 E HA 0.121 4.475 4.350 0.007 0.000 0.191 58 E C 0.716 176.876 176.600 -0.733 0.000 0.981 58 E CA 0.675 56.719 56.400 -0.593 0.000 0.830 58 E CB 0.178 29.326 29.700 -0.920 0.000 0.775 58 E HN 0.715 nan 8.360 nan 0.000 0.470 59 W N 0.261 121.503 121.300 -0.097 0.000 2.882 59 W HA 0.510 5.175 4.660 0.009 0.000 0.345 59 W C -0.917 175.682 176.519 0.134 0.000 1.125 59 W CA -1.115 56.246 57.345 0.025 0.000 1.167 59 W CB 1.081 30.581 29.460 0.068 0.000 1.431 59 W HN -0.168 nan 8.180 nan 0.000 0.543 60 L N 2.452 123.985 121.223 0.517 0.000 2.341 60 L HA 0.867 5.211 4.340 0.007 0.000 0.278 60 L C -0.401 176.802 176.870 0.555 0.000 1.005 60 L CA -0.610 54.426 54.840 0.327 0.000 0.818 60 L CB 1.281 43.355 42.059 0.025 0.000 1.259 60 L HN 0.510 nan 8.230 nan 0.000 0.418 61 A N 2.978 126.114 122.820 0.527 0.000 2.324 61 A HA 0.845 5.169 4.320 0.007 0.000 0.330 61 A C -0.616 177.096 177.584 0.213 0.000 1.165 61 A CA -0.131 52.084 52.037 0.296 0.000 0.813 61 A CB 1.024 20.003 19.000 -0.035 0.000 1.197 61 A HN 0.807 nan 8.150 nan 0.000 0.484 62 S N 0.881 116.743 115.700 0.269 0.000 2.542 62 S HA 0.843 5.317 4.470 0.007 0.000 0.293 62 S C -0.282 174.401 174.600 0.138 0.000 1.089 62 S CA -0.067 58.273 58.200 0.232 0.000 0.961 62 S CB 1.561 65.054 63.200 0.489 0.000 1.062 62 S HN 1.615 nan 8.310 nan 0.000 0.483 63 S N 0.721 116.398 115.700 -0.039 0.000 2.638 63 S HA 0.896 5.370 4.470 0.007 0.000 0.302 63 S C -0.490 173.924 174.600 -0.311 0.000 1.096 63 S CA -0.719 57.410 58.200 -0.119 0.000 0.953 63 S CB 1.592 64.735 63.200 -0.096 0.000 1.107 63 S HN 1.200 nan 8.310 nan 0.000 0.503 64 S N -0.615 114.909 115.700 -0.293 0.000 2.570 64 S HA 0.645 5.119 4.470 0.007 0.000 0.270 64 S C 0.718 175.217 174.600 -0.168 0.000 1.149 64 S CA -0.174 57.823 58.200 -0.338 0.000 0.837 64 S CB 1.065 63.915 63.200 -0.584 0.000 1.124 64 S HN 1.488 nan 8.310 nan 0.000 0.465 65 A N 1.539 124.276 122.820 -0.139 0.000 2.186 65 A HA -0.056 4.268 4.320 0.007 0.000 0.219 65 A C 1.311 178.863 177.584 -0.054 0.000 1.159 65 A CA 2.015 53.994 52.037 -0.096 0.000 0.680 65 A CB -0.890 18.062 19.000 -0.081 0.000 0.787 65 A HN 0.906 nan 8.150 nan 0.000 0.467 66 D N -1.201 119.181 120.400 -0.029 0.000 2.352 66 D HA -0.045 4.599 4.640 0.007 0.000 0.232 66 D C 0.602 176.921 176.300 0.031 0.000 1.055 66 D CA 0.584 54.596 54.000 0.021 0.000 0.891 66 D CB -0.472 40.375 40.800 0.078 0.000 0.897 66 D HN 0.533 nan 8.370 nan 0.000 0.529 67 K N -1.621 118.787 120.400 0.012 0.000 3.512 67 K HA -0.152 4.172 4.320 0.007 0.000 0.309 67 K C -0.324 176.311 176.600 0.059 0.000 1.350 67 K CA 0.613 56.924 56.287 0.040 0.000 0.960 67 K CB -1.934 30.603 32.500 0.062 0.000 1.290 67 K HN 0.288 nan 8.250 nan 0.000 0.454 68 L N 1.113 122.370 121.223 0.057 0.000 2.330 68 L HA 0.612 4.956 4.340 0.007 0.000 0.271 68 L C 0.206 177.113 176.870 0.061 0.000 1.013 68 L CA -1.219 53.647 54.840 0.044 0.000 0.816 68 L CB 1.491 43.595 42.059 0.075 0.000 1.287 68 L HN -0.019 nan 8.230 nan 0.000 0.435 69 I N 1.819 122.333 120.570 -0.094 0.000 2.377 69 I HA 0.361 4.535 4.170 0.007 0.000 0.293 69 I C -0.336 175.705 176.117 -0.127 0.000 0.987 69 I CA -0.437 60.790 61.300 -0.122 0.000 1.185 69 I CB 1.624 39.392 38.000 -0.387 0.000 1.341 69 I HN 0.488 nan 8.210 nan 0.000 0.455 70 K N 6.208 126.597 120.400 -0.017 0.000 2.318 70 K HA 0.657 4.981 4.320 0.007 0.000 0.249 70 K C -1.223 175.173 176.600 -0.341 0.000 0.942 70 K CA -0.808 55.335 56.287 -0.241 0.000 0.808 70 K CB 2.479 34.788 32.500 -0.318 0.000 1.189 70 K HN 0.332 nan 8.250 nan 0.000 0.428 71 I N 1.824 122.009 120.570 -0.642 0.000 2.441 71 I HA 0.429 4.603 4.170 0.007 0.000 0.295 71 I C -1.004 174.749 176.117 -0.607 0.000 0.994 71 I CA -0.763 60.267 61.300 -0.449 0.000 1.144 71 I CB 0.981 38.685 38.000 -0.493 0.000 1.314 71 I HN 0.603 nan 8.210 nan 0.000 0.445 72 W N 2.576 123.940 121.300 0.108 0.000 3.032 72 W HA 0.638 5.302 4.660 0.007 0.000 0.335 72 W C 0.399 177.106 176.519 0.314 0.000 1.154 72 W CA -1.000 56.434 57.345 0.148 0.000 1.204 72 W CB 1.292 30.814 29.460 0.104 0.000 1.416 72 W HN 0.647 nan 8.180 nan 0.000 0.521 73 G N 0.701 109.767 108.800 0.443 0.000 2.343 73 G HA2 0.389 4.353 3.960 0.007 0.000 0.254 73 G HA3 0.389 4.353 3.960 0.007 0.000 0.254 73 G C 0.766 175.701 174.900 0.058 0.000 1.277 73 G CA 0.148 45.362 45.100 0.190 0.000 0.909 73 G HN 0.819 nan 8.290 nan 0.000 0.502 74 A N 2.578 125.340 122.820 -0.097 0.000 2.015 74 A HA 0.020 4.344 4.320 0.007 0.000 0.219 74 A C 1.642 179.073 177.584 -0.256 0.000 1.163 74 A CA 1.192 53.152 52.037 -0.129 0.000 0.646 74 A CB -0.202 18.631 19.000 -0.278 0.000 0.806 74 A HN 0.735 nan 8.150 nan 0.000 0.448 75 Y N -0.383 119.929 120.300 0.019 0.000 2.524 75 Y HA 0.102 4.656 4.550 0.006 0.000 0.270 75 Y C 1.424 177.309 175.900 -0.025 0.000 1.094 75 Y CA 0.302 58.410 58.100 0.013 0.000 1.276 75 Y CB 0.208 38.653 38.460 -0.027 0.000 1.130 75 Y HN 0.515 nan 8.280 nan 0.000 0.536 76 D N -2.041 118.311 120.400 -0.079 0.000 2.433 76 D HA 0.191 4.835 4.640 0.007 0.000 0.211 76 D C 1.772 177.514 176.300 -0.930 0.000 1.114 76 D CA 0.534 54.331 54.000 -0.339 0.000 0.837 76 D CB -0.030 40.730 40.800 -0.067 0.000 0.984 76 D HN 0.210 nan 8.370 nan 0.000 0.505 77 G N 1.243 109.604 108.800 -0.732 0.000 2.187 77 G HA2 -0.387 3.577 3.960 0.007 0.000 0.261 77 G HA3 -0.387 3.577 3.960 0.007 0.000 0.261 77 G C 0.212 175.062 174.900 -0.084 0.000 1.000 77 G CA 0.544 45.323 45.100 -0.534 0.000 0.718 77 G HN 0.616 nan 8.290 nan 0.000 0.519 78 K N 0.018 120.417 120.400 -0.001 0.000 2.339 78 K HA 0.413 4.737 4.320 0.007 0.000 0.286 78 K C 0.420 177.191 176.600 0.286 0.000 1.050 78 K CA -0.947 55.428 56.287 0.145 0.000 0.956 78 K CB 0.080 32.631 32.500 0.085 0.000 0.990 78 K HN 0.146 nan 8.250 nan 0.000 0.475 79 F N 3.872 123.929 119.950 0.179 0.000 2.608 79 F HA -0.065 4.466 4.527 0.007 0.000 0.380 79 F C 1.051 176.771 175.800 -0.134 0.000 1.083 79 F CA 0.426 58.370 58.000 -0.094 0.000 1.266 79 F CB 0.902 39.771 39.000 -0.217 0.000 1.076 79 F HN 0.794 nan 8.300 nan 0.000 0.574 80 E N 4.435 123.988 120.200 -1.078 0.000 2.134 80 E HA 0.172 4.526 4.350 0.007 0.000 0.194 80 E C -0.710 175.157 176.600 -1.222 0.000 0.937 80 E CA 0.699 56.594 56.400 -0.841 0.000 0.874 80 E CB 0.242 29.632 29.700 -0.517 0.000 0.853 80 E HN 0.656 nan 8.360 nan 0.000 0.471 81 K N -1.873 117.605 120.400 -1.537 0.000 2.607 81 K HA 0.446 4.771 4.320 0.007 0.000 0.287 81 K C -1.416 174.802 176.600 -0.636 0.000 0.996 81 K CA -0.842 54.864 56.287 -0.968 0.000 0.876 81 K CB 1.430 33.607 32.500 -0.539 0.000 1.496 81 K HN -0.130 nan 8.250 nan 0.000 0.415 82 T N 1.709 116.141 114.554 -0.204 0.000 2.824 82 T HA 0.517 4.871 4.350 0.007 0.000 0.280 82 T C -0.405 174.151 174.700 -0.241 0.000 0.995 82 T CA -0.637 61.377 62.100 -0.143 0.000 1.009 82 T CB 0.455 69.309 68.868 -0.024 0.000 0.955 82 T HN 0.400 nan 8.240 nan 0.000 0.452 83 I N 3.339 123.706 120.570 -0.339 0.000 2.389 83 I HA 0.410 4.584 4.170 0.007 0.000 0.288 83 I C 0.234 176.047 176.117 -0.506 0.000 0.999 83 I CA -0.517 60.481 61.300 -0.502 0.000 1.129 83 I CB 1.510 39.035 38.000 -0.792 0.000 1.288 83 I HN 0.664 nan 8.210 nan 0.000 0.444 84 S N 3.214 118.719 115.700 -0.325 0.000 2.599 84 S HA 0.932 5.407 4.470 0.007 0.000 0.294 84 S C 0.193 174.845 174.600 0.086 0.000 1.094 84 S CA 0.019 58.145 58.200 -0.124 0.000 0.931 84 S CB 2.419 65.592 63.200 -0.045 0.000 1.093 84 S HN 0.953 nan 8.310 nan 0.000 0.488 85 G N 0.222 109.131 108.800 0.181 0.000 3.617 85 G HA2 0.014 3.978 3.960 0.007 0.000 0.217 85 G HA3 0.014 3.978 3.960 0.007 0.000 0.217 85 G C -0.255 174.733 174.900 0.147 0.000 0.967 85 G CA -0.654 44.583 45.100 0.228 0.000 0.878 85 G HN 0.829 nan 8.290 nan 0.000 0.439 86 H N 1.145 120.358 119.070 0.239 0.000 2.871 86 H HA 0.377 4.938 4.556 0.007 0.000 0.355 86 H C 1.312 176.688 175.328 0.080 0.000 1.092 86 H CA 0.830 56.964 56.048 0.143 0.000 1.420 86 H CB 1.188 31.036 29.762 0.142 0.000 1.400 86 H HN 0.152 nan 8.280 nan 0.000 0.604 87 K N 1.967 122.496 120.400 0.216 0.000 2.361 87 K HA 0.183 4.507 4.320 0.007 0.000 0.196 87 K C -0.196 176.458 176.600 0.091 0.000 1.039 87 K CA 0.506 56.865 56.287 0.120 0.000 1.001 87 K CB 0.604 33.160 32.500 0.093 0.000 0.795 87 K HN 0.359 nan 8.250 nan 0.000 0.495 88 L N -1.659 119.618 121.223 0.090 0.000 2.389 88 L HA 0.402 4.746 4.340 0.007 0.000 0.249 88 L C 0.327 177.185 176.870 -0.019 0.000 1.083 88 L CA -1.465 53.391 54.840 0.027 0.000 0.876 88 L CB 1.129 43.198 42.059 0.017 0.000 1.489 88 L HN -0.045 nan 8.230 nan 0.000 0.412 89 G N 0.326 109.086 108.800 -0.068 0.000 2.647 89 G HA2 0.365 4.329 3.960 0.007 0.000 0.234 89 G HA3 0.365 4.329 3.960 0.007 0.000 0.234 89 G C -0.631 174.171 174.900 -0.164 0.000 1.252 89 G CA -0.153 44.885 45.100 -0.105 0.000 0.846 89 G HN 0.351 nan 8.290 nan 0.000 0.589 90 I N 0.371 120.843 120.570 -0.164 0.000 2.406 90 I HA 0.177 4.351 4.170 0.007 0.000 0.290 90 I C 0.781 176.789 176.117 -0.182 0.000 0.999 90 I CA -0.443 60.737 61.300 -0.200 0.000 1.124 90 I CB 2.236 40.147 38.000 -0.149 0.000 1.289 90 I HN 0.451 nan 8.210 nan 0.000 0.441 91 S N 2.407 117.985 115.700 -0.205 0.000 2.503 91 S HA 0.119 4.593 4.470 0.007 0.000 0.215 91 S C -0.047 174.458 174.600 -0.159 0.000 1.003 91 S CA 0.220 58.262 58.200 -0.263 0.000 0.910 91 S CB -0.020 62.878 63.200 -0.503 0.000 0.790 91 S HN 0.720 nan 8.310 nan 0.000 0.514 92 D N -0.635 119.720 120.400 -0.074 0.000 2.663 92 D HA 0.497 5.141 4.640 0.007 0.000 0.233 92 D C -1.720 174.596 176.300 0.027 0.000 1.240 92 D CA -0.275 53.750 54.000 0.041 0.000 0.774 92 D CB 2.108 42.982 40.800 0.122 0.000 1.443 92 D HN -0.071 nan 8.370 nan 0.000 0.441 93 V N 0.591 120.527 119.914 0.036 0.000 3.049 93 V HA 0.979 5.103 4.120 0.007 0.000 0.309 93 V C -1.524 174.609 176.094 0.065 0.000 1.148 93 V CA -0.097 62.213 62.300 0.017 0.000 0.990 93 V CB 1.737 33.516 31.823 -0.073 0.000 1.039 93 V HN 0.881 nan 8.190 nan 0.000 0.430 94 A N 4.151 127.028 122.820 0.095 0.000 2.549 94 A HA 0.836 5.160 4.320 0.007 0.000 0.297 94 A C -2.004 175.767 177.584 0.312 0.000 1.061 94 A CA -0.587 51.606 52.037 0.260 0.000 0.690 94 A CB 1.279 20.505 19.000 0.377 0.000 1.287 94 A HN 0.852 nan 8.150 nan 0.000 0.402 95 W N 1.395 122.893 121.300 0.329 0.000 2.512 95 W HA 0.549 5.215 4.660 0.009 0.000 0.335 95 W C 0.995 177.450 176.519 -0.106 0.000 1.088 95 W CA 0.184 57.625 57.345 0.159 0.000 1.236 95 W CB 1.811 31.335 29.460 0.107 0.000 1.307 95 W HN 0.866 nan 8.180 nan 0.000 0.567 96 S N 0.089 115.566 115.700 -0.372 0.000 2.614 96 S HA 0.098 4.572 4.470 0.007 0.000 0.265 96 S C 1.229 175.730 174.600 -0.164 0.000 1.303 96 S CA -0.072 57.669 58.200 -0.765 0.000 1.000 96 S CB 1.215 63.859 63.200 -0.926 0.000 0.935 96 S HN 0.569 nan 8.310 nan 0.000 0.551 97 S N 0.135 115.751 115.700 -0.140 0.000 2.423 97 S HA -0.141 4.333 4.470 0.007 0.000 0.231 97 S C 0.993 175.578 174.600 -0.025 0.000 1.014 97 S CA 0.908 59.086 58.200 -0.037 0.000 0.965 97 S CB -0.789 62.394 63.200 -0.028 0.000 0.785 97 S HN 0.910 nan 8.310 nan 0.000 0.495 98 D N 0.387 120.768 120.400 -0.031 0.000 2.328 98 D HA 0.199 4.843 4.640 0.007 0.000 0.221 98 D C 0.408 176.732 176.300 0.040 0.000 1.072 98 D CA 0.437 54.437 54.000 0.000 0.000 0.850 98 D CB -0.501 40.299 40.800 0.001 0.000 0.922 98 D HN 0.237 nan 8.370 nan 0.000 0.516 99 S N -0.885 114.856 115.700 0.069 0.000 3.380 99 S HA -0.265 4.209 4.470 0.007 0.000 0.300 99 S C 0.797 175.586 174.600 0.316 0.000 1.255 99 S CA 1.016 59.315 58.200 0.164 0.000 0.963 99 S CB -2.336 60.866 63.200 0.003 0.000 1.106 99 S HN 0.669 nan 8.310 nan 0.000 0.629 100 N N -0.338 118.479 118.700 0.195 0.000 2.368 100 N HA 0.328 5.072 4.740 0.007 0.000 0.178 100 N C 0.067 175.653 175.510 0.126 0.000 1.076 100 N CA 0.373 53.513 53.050 0.150 0.000 0.889 100 N CB 0.366 38.900 38.487 0.079 0.000 1.040 100 N HN 0.357 nan 8.380 nan 0.000 0.463 101 L N 1.266 122.547 121.223 0.095 0.000 2.354 101 L HA 0.567 4.911 4.340 0.007 0.000 0.269 101 L C -0.984 175.933 176.870 0.078 0.000 1.005 101 L CA -0.730 54.158 54.840 0.079 0.000 0.819 101 L CB 2.411 44.506 42.059 0.060 0.000 1.311 101 L HN -0.094 nan 8.230 nan 0.000 0.423 102 L N 2.038 123.342 121.223 0.134 0.000 2.354 102 L HA 0.685 5.029 4.340 0.007 0.000 0.269 102 L C -0.808 176.299 176.870 0.395 0.000 1.005 102 L CA -0.857 54.053 54.840 0.117 0.000 0.819 102 L CB 2.662 44.594 42.059 -0.213 0.000 1.311 102 L HN 0.283 nan 8.230 nan 0.000 0.423 103 V N 1.661 121.791 119.914 0.359 0.000 2.680 103 V HA 0.740 4.864 4.120 0.007 0.000 0.309 103 V C -0.415 175.790 176.094 0.184 0.000 1.052 103 V CA -0.151 62.254 62.300 0.174 0.000 0.908 103 V CB 2.270 33.990 31.823 -0.171 0.000 1.001 103 V HN 0.887 nan 8.190 nan 0.000 0.431 104 S N 5.055 120.912 115.700 0.262 0.000 2.566 104 S HA 0.931 5.405 4.470 0.007 0.000 0.298 104 S C -0.508 174.175 174.600 0.138 0.000 1.083 104 S CA -0.326 58.023 58.200 0.247 0.000 0.978 104 S CB 1.937 65.424 63.200 0.479 0.000 1.073 104 S HN 1.669 nan 8.310 nan 0.000 0.491 105 A N 1.268 124.093 122.820 0.008 0.000 2.304 105 A HA 0.803 5.128 4.320 0.007 0.000 0.314 105 A C -0.129 177.348 177.584 -0.180 0.000 1.187 105 A CA -0.656 51.352 52.037 -0.048 0.000 0.810 105 A CB 1.115 20.115 19.000 -0.001 0.000 1.183 105 A HN 0.949 nan 8.150 nan 0.000 0.487 106 S N 0.945 116.501 115.700 -0.240 0.000 2.566 106 S HA 0.424 4.898 4.470 0.007 0.000 0.298 106 S C 0.101 174.645 174.600 -0.093 0.000 1.083 106 S CA -0.551 57.455 58.200 -0.324 0.000 0.978 106 S CB 1.175 63.920 63.200 -0.759 0.000 1.073 106 S HN 0.586 nan 8.310 nan 0.000 0.491 107 D N 1.701 122.049 120.400 -0.087 0.000 2.309 107 D HA -0.083 4.562 4.640 0.007 0.000 0.212 107 D C 1.105 177.508 176.300 0.172 0.000 0.968 107 D CA 1.032 55.065 54.000 0.054 0.000 0.882 107 D CB -0.185 40.518 40.800 -0.162 0.000 0.918 107 D HN 0.780 nan 8.370 nan 0.000 0.503 108 D N 0.320 120.770 120.400 0.083 0.000 2.371 108 D HA -0.114 4.530 4.640 0.007 0.000 0.234 108 D C 0.397 176.768 176.300 0.118 0.000 1.049 108 D CA 0.189 54.258 54.000 0.115 0.000 0.907 108 D CB -0.175 40.708 40.800 0.139 0.000 0.891 108 D HN 0.088 nan 8.370 nan 0.000 0.531 109 K N -1.764 118.710 120.400 0.122 0.000 3.512 109 K HA -0.156 4.168 4.320 0.007 0.000 0.309 109 K C 0.053 176.744 176.600 0.151 0.000 1.350 109 K CA 1.281 57.646 56.287 0.130 0.000 0.960 109 K CB -2.561 30.003 32.500 0.107 0.000 1.290 109 K HN 0.564 nan 8.250 nan 0.000 0.454 110 T N -1.334 113.294 114.554 0.124 0.000 2.942 110 T HA 0.748 5.102 4.350 0.007 0.000 0.289 110 T C -0.143 174.607 174.700 0.084 0.000 1.044 110 T CA -1.136 61.016 62.100 0.088 0.000 1.023 110 T CB 1.939 70.846 68.868 0.066 0.000 1.123 110 T HN 0.073 nan 8.240 nan 0.000 0.512 111 L N 0.840 122.016 121.223 -0.078 0.000 2.334 111 L HA 0.679 5.023 4.340 0.007 0.000 0.270 111 L C 0.226 177.000 176.870 -0.160 0.000 1.018 111 L CA -0.753 54.038 54.840 -0.082 0.000 0.811 111 L CB 1.546 43.425 42.059 -0.301 0.000 1.271 111 L HN 0.670 nan 8.230 nan 0.000 0.443 112 K N 1.956 122.277 120.400 -0.131 0.000 2.378 112 K HA 0.645 4.969 4.320 0.007 0.000 0.252 112 K C -1.325 174.926 176.600 -0.582 0.000 0.931 112 K CA -0.506 55.456 56.287 -0.541 0.000 0.794 112 K CB 2.301 34.199 32.500 -1.003 0.000 1.181 112 K HN 0.402 nan 8.250 nan 0.000 0.425 113 I N 2.339 122.551 120.570 -0.597 0.000 2.336 113 I HA 0.346 4.520 4.170 0.007 0.000 0.292 113 I C -0.946 174.906 176.117 -0.442 0.000 0.991 113 I CA -0.646 60.453 61.300 -0.334 0.000 1.227 113 I CB 0.700 38.613 38.000 -0.145 0.000 1.366 113 I HN 0.405 nan 8.210 nan 0.000 0.466 114 W N 4.316 125.599 121.300 -0.028 0.000 2.736 114 W HA 0.322 4.986 4.660 0.007 0.000 0.335 114 W C -0.169 176.321 176.519 -0.048 0.000 1.059 114 W CA -0.641 56.666 57.345 -0.064 0.000 1.226 114 W CB 0.873 30.269 29.460 -0.107 0.000 1.416 114 W HN 0.316 nan 8.180 nan 0.000 0.505 115 D N 2.056 122.563 120.400 0.180 0.000 2.339 115 D HA 0.022 4.666 4.640 0.007 0.000 0.241 115 D C 0.756 177.092 176.300 0.061 0.000 1.183 115 D CA 0.140 54.197 54.000 0.096 0.000 0.859 115 D CB 2.038 42.873 40.800 0.058 0.000 1.067 115 D HN 0.332 nan 8.370 nan 0.000 0.484 116 V N 4.092 124.015 119.914 0.016 0.000 2.515 116 V HA -0.209 3.915 4.120 0.007 0.000 0.250 116 V C 2.170 178.189 176.094 -0.125 0.000 1.058 116 V CA 2.650 64.894 62.300 -0.092 0.000 1.064 116 V CB -0.297 31.460 31.823 -0.110 0.000 0.675 116 V HN 0.710 nan 8.190 nan 0.000 0.461 117 S N 0.514 116.178 115.700 -0.059 0.000 2.383 117 S HA -0.161 4.313 4.470 0.007 0.000 0.227 117 S C 2.025 176.587 174.600 -0.064 0.000 1.026 117 S CA 1.708 59.870 58.200 -0.063 0.000 0.981 117 S CB -0.631 62.566 63.200 -0.005 0.000 0.818 117 S HN 0.859 nan 8.310 nan 0.000 0.472 118 S N 0.050 115.729 115.700 -0.035 0.000 2.492 118 S HA 0.466 4.940 4.470 0.007 0.000 0.218 118 S C 1.738 176.319 174.600 -0.032 0.000 1.016 118 S CA 0.601 58.785 58.200 -0.027 0.000 0.916 118 S CB -0.464 62.735 63.200 -0.001 0.000 0.791 118 S HN 1.545 nan 8.310 nan 0.000 0.513 119 G N 1.125 109.907 108.800 -0.030 0.000 2.159 119 G HA2 -0.256 3.708 3.960 0.007 0.000 0.256 119 G HA3 -0.256 3.708 3.960 0.007 0.000 0.256 119 G C -0.081 174.895 174.900 0.126 0.000 0.977 119 G CA 0.319 45.402 45.100 -0.030 0.000 0.652 119 G HN 0.597 nan 8.290 nan 0.000 0.531 120 K N -0.226 120.260 120.400 0.142 0.000 2.174 120 K HA 0.495 4.819 4.320 0.007 0.000 0.275 120 K C 0.573 177.288 176.600 0.192 0.000 1.015 120 K CA -0.419 55.961 56.287 0.156 0.000 0.933 120 K CB 1.525 34.057 32.500 0.054 0.000 1.025 120 K HN 0.242 nan 8.250 nan 0.000 0.463 121 C N 5.047 124.373 119.300 0.044 0.000 2.624 121 C HA 0.162 4.626 4.460 0.007 0.000 0.397 121 C C 1.639 176.472 174.990 -0.262 0.000 1.331 121 C CA -0.432 58.344 59.018 -0.403 0.000 1.716 121 C CB -1.470 25.874 27.740 -0.660 0.000 2.452 121 C HN 0.832 nan 8.230 nan 0.000 0.586 122 L N 3.709 124.776 121.223 -0.261 0.000 2.168 122 L HA 0.218 4.563 4.340 0.007 0.000 0.203 122 L C 0.979 177.739 176.870 -0.183 0.000 1.078 122 L CA 1.043 55.788 54.840 -0.158 0.000 0.780 122 L CB -0.327 41.678 42.059 -0.090 0.000 0.939 122 L HN 0.624 nan 8.230 nan 0.000 0.451 123 K N -1.114 119.126 120.400 -0.267 0.000 2.527 123 K HA 0.390 4.714 4.320 0.007 0.000 0.260 123 K C -1.187 175.212 176.600 -0.336 0.000 0.937 123 K CA -0.391 55.754 56.287 -0.237 0.000 0.826 123 K CB 2.515 34.914 32.500 -0.169 0.000 1.359 123 K HN -0.305 nan 8.250 nan 0.000 0.434 124 T N 2.431 116.819 114.554 -0.275 0.000 2.786 124 T HA 0.412 4.766 4.350 0.007 0.000 0.283 124 T C -0.569 173.977 174.700 -0.256 0.000 0.992 124 T CA -0.694 61.232 62.100 -0.290 0.000 0.954 124 T CB 0.343 69.072 68.868 -0.231 0.000 0.934 124 T HN 0.240 nan 8.240 nan 0.000 0.440 125 L N 4.263 125.255 121.223 -0.386 0.000 2.255 125 L HA 0.480 4.824 4.340 0.007 0.000 0.289 125 L C 0.331 176.957 176.870 -0.407 0.000 1.046 125 L CA -0.531 53.937 54.840 -0.621 0.000 0.816 125 L CB 0.430 41.653 42.059 -1.393 0.000 1.197 125 L HN 0.393 nan 8.230 nan 0.000 0.427 126 K N 1.965 122.350 120.400 -0.026 0.000 2.207 126 K HA 0.738 5.062 4.320 0.007 0.000 0.255 126 K C 0.501 177.298 176.600 0.329 0.000 0.941 126 K CA -0.290 56.074 56.287 0.129 0.000 0.825 126 K CB 2.363 34.906 32.500 0.070 0.000 1.119 126 K HN 0.712 nan 8.250 nan 0.000 0.430 127 G N 0.944 109.905 108.800 0.269 0.000 3.685 127 G HA2 -0.118 3.846 3.960 0.007 0.000 0.215 127 G HA3 -0.118 3.846 3.960 0.007 0.000 0.215 127 G C -0.303 174.645 174.900 0.081 0.000 0.987 127 G CA -0.533 44.655 45.100 0.147 0.000 0.884 127 G HN 0.552 nan 8.290 nan 0.000 0.406 128 H N 1.706 120.910 119.070 0.222 0.000 2.871 128 H HA 0.341 4.901 4.556 0.007 0.000 0.355 128 H C 1.474 176.846 175.328 0.073 0.000 1.092 128 H CA 1.279 57.408 56.048 0.136 0.000 1.420 128 H CB 1.596 31.462 29.762 0.173 0.000 1.400 128 H HN 0.373 nan 8.280 nan 0.000 0.604 129 S N 1.522 117.330 115.700 0.180 0.000 2.554 129 S HA 0.090 4.565 4.470 0.007 0.000 0.226 129 S C 0.585 175.191 174.600 0.009 0.000 0.980 129 S CA -0.445 57.799 58.200 0.073 0.000 0.939 129 S CB 0.333 63.558 63.200 0.041 0.000 0.832 129 S HN 0.581 nan 8.310 nan 0.000 0.486 130 N N -0.217 118.487 118.700 0.006 0.000 3.106 130 N HA 0.326 5.070 4.740 0.007 0.000 0.253 130 N C -1.848 173.599 175.510 -0.105 0.000 1.506 130 N CA -0.864 52.084 53.050 -0.169 0.000 0.876 130 N CB 0.352 38.738 38.487 -0.169 0.000 1.452 130 N HN 0.041 nan 8.380 nan 0.000 0.542 131 Y N -0.039 120.252 120.300 -0.015 0.000 2.904 131 Y HA 0.038 4.593 4.550 0.007 0.000 0.336 131 Y C 0.723 176.600 175.900 -0.038 0.000 1.263 131 Y CA -0.187 57.861 58.100 -0.086 0.000 1.547 131 Y CB -0.275 38.008 38.460 -0.295 0.000 1.272 131 Y HN 0.001 nan 8.280 nan 0.000 0.596 132 V N 5.229 125.206 119.914 0.105 0.000 2.432 132 V HA 0.060 4.184 4.120 0.007 0.000 0.275 132 V C 0.378 176.548 176.094 0.126 0.000 1.043 132 V CA -0.294 62.019 62.300 0.023 0.000 0.925 132 V CB 0.716 32.544 31.823 0.008 0.000 0.985 132 V HN 0.888 nan 8.190 nan 0.000 0.466 133 F N 3.643 123.594 119.950 0.003 0.000 2.653 133 F HA 0.300 4.831 4.527 0.007 0.000 0.288 133 F C 0.886 176.725 175.800 0.065 0.000 1.121 133 F CA 0.077 58.106 58.000 0.049 0.000 1.384 133 F CB 0.775 39.852 39.000 0.129 0.000 1.115 133 F HN 0.642 nan 8.300 nan 0.000 0.599 134 C N -0.470 118.943 119.300 0.189 0.000 3.170 134 C HA 0.771 5.235 4.460 0.007 0.000 0.319 134 C C -0.661 174.425 174.990 0.160 0.000 1.260 134 C CA -1.446 57.675 59.018 0.171 0.000 1.374 134 C CB 0.770 28.647 27.740 0.228 0.000 1.739 134 C HN 0.492 nan 8.230 nan 0.000 0.479 135 C N 1.371 120.779 119.300 0.179 0.000 3.285 135 C HA 0.934 5.398 4.460 0.007 0.000 0.325 135 C C -1.491 173.628 174.990 0.215 0.000 1.304 135 C CA -0.302 58.810 59.018 0.158 0.000 1.319 135 C CB 1.387 29.178 27.740 0.086 0.000 1.640 135 C HN 1.152 nan 8.230 nan 0.000 0.477 136 N N -0.222 118.606 118.700 0.213 0.000 2.636 136 N HA 0.517 5.261 4.740 0.007 0.000 0.261 136 N C -1.763 173.964 175.510 0.360 0.000 1.195 136 N CA -0.319 52.939 53.050 0.346 0.000 0.902 136 N CB 1.559 40.316 38.487 0.451 0.000 1.627 136 N HN 0.745 nan 8.380 nan 0.000 0.491 137 F N 1.277 121.441 119.950 0.355 0.000 2.382 137 F HA 0.261 4.792 4.527 0.007 0.000 0.331 137 F C 1.467 177.382 175.800 0.192 0.000 1.121 137 F CA -0.494 57.666 58.000 0.267 0.000 1.183 137 F CB 0.670 39.773 39.000 0.173 0.000 1.207 137 F HN 0.421 nan 8.300 nan 0.000 0.555 138 N N 2.381 121.025 118.700 -0.095 0.000 2.424 138 N HA 0.168 4.912 4.740 0.007 0.000 0.257 138 N C -2.391 173.029 175.510 -0.150 0.000 1.250 138 N CA -1.896 50.760 53.050 -0.657 0.000 0.946 138 N CB 0.057 37.710 38.487 -1.389 0.000 1.175 138 N HN 0.141 nan 8.380 nan 0.000 0.477 139 P HA -0.152 nan 4.420 nan 0.000 0.216 139 P C 0.921 178.193 177.300 -0.047 0.000 1.150 139 P CA 1.841 64.913 63.100 -0.046 0.000 0.843 139 P CB 0.150 31.818 31.700 -0.052 0.000 0.787 140 Q N -1.302 118.449 119.800 -0.081 0.000 2.226 140 Q HA -0.027 4.318 4.340 0.007 0.000 0.204 140 Q C 1.078 177.068 176.000 -0.016 0.000 0.975 140 Q CA 1.219 56.993 55.803 -0.049 0.000 0.866 140 Q CB -0.658 28.043 28.738 -0.061 0.000 0.915 140 Q HN 0.014 nan 8.270 nan 0.000 0.440 141 S N 0.079 115.786 115.700 0.013 0.000 3.490 141 S HA -0.150 4.324 4.470 0.007 0.000 0.301 141 S C 0.693 175.401 174.600 0.181 0.000 1.233 141 S CA 0.776 59.043 58.200 0.112 0.000 0.914 141 S CB -1.609 61.553 63.200 -0.063 0.000 1.047 141 S HN 0.778 nan 8.310 nan 0.000 0.602 142 N N 0.721 119.484 118.700 0.105 0.000 2.325 142 N HA 0.171 4.915 4.740 0.007 0.000 0.182 142 N C 0.212 175.789 175.510 0.111 0.000 1.088 142 N CA 0.165 53.275 53.050 0.100 0.000 0.879 142 N CB 0.110 38.623 38.487 0.045 0.000 0.983 142 N HN 0.556 nan 8.380 nan 0.000 0.471 143 L N 0.545 121.826 121.223 0.097 0.000 2.354 143 L HA 0.593 4.937 4.340 0.007 0.000 0.264 143 L C -0.677 176.290 176.870 0.161 0.000 1.008 143 L CA -0.961 53.952 54.840 0.122 0.000 0.819 143 L CB 2.501 44.615 42.059 0.092 0.000 1.339 143 L HN -0.166 nan 8.230 nan 0.000 0.420 144 I N 1.507 122.204 120.570 0.211 0.000 2.509 144 I HA 0.475 4.650 4.170 0.007 0.000 0.293 144 I C -0.758 175.612 176.117 0.422 0.000 1.020 144 I CA -0.819 60.584 61.300 0.171 0.000 1.088 144 I CB 2.575 40.487 38.000 -0.146 0.000 1.267 144 I HN 0.204 nan 8.210 nan 0.000 0.430 145 V N 5.563 125.704 119.914 0.379 0.000 2.581 145 V HA 0.756 4.880 4.120 0.007 0.000 0.303 145 V C -0.336 175.887 176.094 0.215 0.000 1.041 145 V CA -0.009 62.405 62.300 0.189 0.000 0.907 145 V CB 2.035 33.703 31.823 -0.258 0.000 0.994 145 V HN 0.880 nan 8.190 nan 0.000 0.442 146 S N 4.093 119.964 115.700 0.286 0.000 2.569 146 S HA 0.931 5.405 4.470 0.007 0.000 0.280 146 S C -0.377 174.364 174.600 0.235 0.000 1.111 146 S CA -0.231 58.159 58.200 0.316 0.000 0.887 146 S CB 1.836 65.376 63.200 0.566 0.000 1.095 146 S HN 1.369 nan 8.310 nan 0.000 0.476 147 G N -0.143 108.739 108.800 0.137 0.000 2.519 147 G HA2 0.695 4.660 3.960 0.007 0.000 0.307 147 G HA3 0.695 4.660 3.960 0.007 0.000 0.307 147 G C -1.096 173.778 174.900 -0.044 0.000 1.266 147 G CA -0.700 44.433 45.100 0.055 0.000 0.970 147 G HN 1.020 nan 8.290 nan 0.000 0.481 148 S N -0.164 115.470 115.700 -0.109 0.000 2.618 148 S HA 0.528 5.002 4.470 0.007 0.000 0.277 148 S C 0.087 174.712 174.600 0.042 0.000 1.138 148 S CA -0.566 57.562 58.200 -0.121 0.000 0.844 148 S CB 1.071 63.947 63.200 -0.541 0.000 1.127 148 S HN 0.328 nan 8.310 nan 0.000 0.474 149 F N 2.065 121.940 119.950 -0.124 0.000 2.494 149 F HA 0.016 4.547 4.527 0.007 0.000 0.298 149 F C 1.960 177.692 175.800 -0.114 0.000 1.106 149 F CA 1.351 59.271 58.000 -0.132 0.000 1.452 149 F CB -0.265 38.707 39.000 -0.047 0.000 1.085 149 F HN 0.759 nan 8.300 nan 0.000 0.569 150 D N -0.433 120.005 120.400 0.064 0.000 2.363 150 D HA -0.148 4.496 4.640 0.007 0.000 0.226 150 D C 0.528 176.839 176.300 0.017 0.000 1.020 150 D CA 0.700 54.725 54.000 0.042 0.000 0.892 150 D CB -0.652 40.203 40.800 0.092 0.000 0.900 150 D HN 0.496 nan 8.370 nan 0.000 0.531 151 E N -1.581 118.608 120.200 -0.020 0.000 3.927 151 E HA -0.182 4.173 4.350 0.007 0.000 0.330 151 E C -0.378 176.234 176.600 0.020 0.000 0.751 151 E CA 0.830 57.218 56.400 -0.020 0.000 1.254 151 E CB -2.132 27.557 29.700 -0.019 0.000 1.643 151 E HN 0.525 nan 8.360 nan 0.000 0.430 152 S N -0.470 115.253 115.700 0.040 0.000 2.664 152 S HA 0.727 5.201 4.470 0.007 0.000 0.304 152 S C -0.086 174.544 174.600 0.051 0.000 1.099 152 S CA -0.739 57.474 58.200 0.022 0.000 1.003 152 S CB 2.737 65.955 63.200 0.031 0.000 1.092 152 S HN 0.067 nan 8.310 nan 0.000 0.525 153 V N 2.014 121.872 119.914 -0.094 0.000 2.459 153 V HA 0.566 4.690 4.120 0.007 0.000 0.295 153 V C -0.060 175.923 176.094 -0.185 0.000 1.029 153 V CA -0.677 61.545 62.300 -0.130 0.000 0.874 153 V CB 1.463 33.053 31.823 -0.390 0.000 0.985 153 V HN 0.895 nan 8.190 nan 0.000 0.438 154 R N 4.245 124.685 120.500 -0.100 0.000 2.711 154 R HA 0.731 5.075 4.340 0.007 0.000 0.284 154 R C -1.274 174.806 176.300 -0.366 0.000 0.968 154 R CA -0.749 55.111 56.100 -0.401 0.000 0.924 154 R CB 2.459 32.305 30.300 -0.756 0.000 1.162 154 R HN 0.570 nan 8.270 nan 0.000 0.465 155 I N 1.801 122.082 120.570 -0.482 0.000 2.406 155 I HA 0.379 4.553 4.170 0.007 0.000 0.290 155 I C -1.065 174.870 176.117 -0.302 0.000 0.999 155 I CA -0.578 60.596 61.300 -0.209 0.000 1.124 155 I CB 1.273 39.224 38.000 -0.082 0.000 1.289 155 I HN 0.384 nan 8.210 nan 0.000 0.441 156 W N 3.738 125.045 121.300 0.011 0.000 2.761 156 W HA 0.389 5.053 4.660 0.006 0.000 0.340 156 W C -0.429 176.093 176.519 0.004 0.000 1.072 156 W CA -0.644 56.693 57.345 -0.013 0.000 1.215 156 W CB 0.929 30.369 29.460 -0.035 0.000 1.420 156 W HN 0.341 nan 8.180 nan 0.000 0.519 157 D N 0.930 121.470 120.400 0.233 0.000 2.317 157 D HA 0.196 4.840 4.640 0.007 0.000 0.252 157 D C 0.750 177.133 176.300 0.139 0.000 1.174 157 D CA -0.061 54.026 54.000 0.146 0.000 0.866 157 D CB 1.575 42.431 40.800 0.095 0.000 1.127 157 D HN 0.186 nan 8.370 nan 0.000 0.467 158 V N 4.728 124.717 119.914 0.125 0.000 2.343 158 V HA -0.200 3.924 4.120 0.007 0.000 0.247 158 V C 2.347 178.491 176.094 0.083 0.000 1.051 158 V CA 1.571 63.941 62.300 0.117 0.000 1.036 158 V CB -0.512 31.430 31.823 0.199 0.000 0.654 158 V HN 0.676 nan 8.190 nan 0.000 0.451 159 K N 0.321 120.766 120.400 0.074 0.000 2.026 159 K HA -0.197 4.127 4.320 0.007 0.000 0.208 159 K C 2.135 178.757 176.600 0.036 0.000 1.048 159 K CA 2.088 58.405 56.287 0.050 0.000 0.929 159 K CB -0.172 32.354 32.500 0.043 0.000 0.713 159 K HN 0.674 nan 8.250 nan 0.000 0.439 160 T N -4.242 110.338 114.554 0.043 0.000 3.037 160 T HA 0.201 4.555 4.350 0.007 0.000 0.252 160 T C 1.322 176.045 174.700 0.038 0.000 1.073 160 T CA 0.582 62.703 62.100 0.035 0.000 1.091 160 T CB 0.478 69.369 68.868 0.038 0.000 0.935 160 T HN 0.381 nan 8.240 nan 0.000 0.488 161 G N 1.605 110.439 108.800 0.057 0.000 2.162 161 G HA2 -0.259 3.705 3.960 0.007 0.000 0.260 161 G HA3 -0.259 3.705 3.960 0.007 0.000 0.260 161 G C -0.036 174.965 174.900 0.169 0.000 0.976 161 G CA 0.287 45.420 45.100 0.056 0.000 0.655 161 G HN 0.671 nan 8.290 nan 0.000 0.533 162 K N -0.328 120.175 120.400 0.171 0.000 2.144 162 K HA 0.464 4.788 4.320 0.007 0.000 0.270 162 K C 0.605 177.336 176.600 0.218 0.000 1.005 162 K CA -0.407 55.984 56.287 0.173 0.000 0.932 162 K CB 1.369 33.912 32.500 0.072 0.000 1.021 162 K HN 0.225 nan 8.250 nan 0.000 0.462 163 C N 4.790 124.131 119.300 0.069 0.000 2.566 163 C HA 0.168 4.632 4.460 0.007 0.000 0.393 163 C C 1.697 176.535 174.990 -0.253 0.000 1.309 163 C CA -0.448 58.341 59.018 -0.381 0.000 1.801 163 C CB -1.357 25.915 27.740 -0.780 0.000 2.493 163 C HN 0.823 nan 8.230 nan 0.000 0.575 164 L N 3.964 125.041 121.223 -0.243 0.000 2.168 164 L HA 0.204 4.549 4.340 0.007 0.000 0.203 164 L C 1.070 177.827 176.870 -0.188 0.000 1.078 164 L CA 1.063 55.812 54.840 -0.152 0.000 0.780 164 L CB -0.355 41.657 42.059 -0.079 0.000 0.939 164 L HN 0.621 nan 8.230 nan 0.000 0.451 165 K N -0.384 119.853 120.400 -0.271 0.000 2.498 165 K HA 0.418 4.742 4.320 0.007 0.000 0.254 165 K C -1.225 175.166 176.600 -0.349 0.000 0.933 165 K CA -0.402 55.735 56.287 -0.250 0.000 0.806 165 K CB 2.545 34.935 32.500 -0.184 0.000 1.301 165 K HN -0.249 nan 8.250 nan 0.000 0.432 166 T N 3.021 117.399 114.554 -0.294 0.000 2.786 166 T HA 0.414 4.768 4.350 0.007 0.000 0.283 166 T C -0.338 174.212 174.700 -0.251 0.000 0.992 166 T CA -0.666 61.253 62.100 -0.302 0.000 0.954 166 T CB 0.425 69.133 68.868 -0.267 0.000 0.934 166 T HN 0.256 nan 8.240 nan 0.000 0.440 167 L N 5.615 126.653 121.223 -0.309 0.000 2.282 167 L HA 0.416 4.760 4.340 0.007 0.000 0.288 167 L C -1.906 174.799 176.870 -0.274 0.000 1.033 167 L CA -2.389 52.233 54.840 -0.364 0.000 0.807 167 L CB 1.342 42.961 42.059 -0.734 0.000 1.209 167 L HN 0.350 nan 8.230 nan 0.000 0.423 168 P HA 0.100 nan 4.420 nan 0.000 0.237 168 P C 0.408 177.679 177.300 -0.048 0.000 1.788 168 P CA -0.094 62.959 63.100 -0.078 0.000 1.061 168 P CB 0.875 32.553 31.700 -0.035 0.000 1.967 169 A N 1.704 124.453 122.820 -0.120 0.000 1.930 169 A HA 0.013 4.337 4.320 0.007 0.000 0.215 169 A C 0.918 178.334 177.584 -0.280 0.000 1.176 169 A CA 1.103 53.064 52.037 -0.127 0.000 0.632 169 A CB -0.359 18.465 19.000 -0.294 0.000 0.819 169 A HN 0.433 nan 8.150 nan 0.000 0.445 170 H N -2.341 116.763 119.070 0.057 0.000 2.960 170 H HA 0.367 4.927 4.556 0.007 0.000 0.338 170 H C -0.192 175.125 175.328 -0.018 0.000 1.261 170 H CA 0.160 56.219 56.048 0.019 0.000 1.136 170 H CB 1.334 31.082 29.762 -0.024 0.000 1.875 170 H HN 0.222 nan 8.280 nan 0.000 0.550 171 S N -0.136 115.635 115.700 0.118 0.000 2.602 171 S HA 0.281 4.755 4.470 0.007 0.000 0.240 171 S C -0.159 174.439 174.600 -0.003 0.000 0.992 171 S CA -0.327 57.895 58.200 0.036 0.000 0.971 171 S CB 0.380 63.595 63.200 0.025 0.000 0.855 171 S HN 0.467 nan 8.310 nan 0.000 0.481 172 D N 0.650 121.031 120.400 -0.032 0.000 2.692 172 D HA 0.388 5.032 4.640 0.007 0.000 0.290 172 D C -3.270 172.860 176.300 -0.283 0.000 1.281 172 D CA -1.492 52.431 54.000 -0.128 0.000 0.804 172 D CB 1.438 42.193 40.800 -0.076 0.000 1.331 172 D HN -0.126 nan 8.370 nan 0.000 0.432 173 P HA 0.000 nan 4.420 nan 0.000 0.264 173 P C -0.319 176.515 177.300 -0.777 0.000 1.179 173 P CA -0.002 62.580 63.100 -0.864 0.000 0.763 173 P CB 0.479 31.101 31.700 -1.797 0.000 0.806 174 V N 3.418 123.026 119.914 -0.510 0.000 2.408 174 V HA 0.032 4.156 4.120 0.007 0.000 0.267 174 V C 1.497 177.362 176.094 -0.381 0.000 1.047 174 V CA 0.621 62.693 62.300 -0.379 0.000 0.937 174 V CB 0.437 32.186 31.823 -0.124 0.000 0.999 174 V HN 0.680 nan 8.190 nan 0.000 0.472 175 S N 3.419 118.875 115.700 -0.406 0.000 2.458 175 S HA 0.450 4.924 4.470 0.007 0.000 0.223 175 S C 0.670 175.340 174.600 0.118 0.000 1.019 175 S CA 0.385 58.453 58.200 -0.220 0.000 0.937 175 S CB 0.343 63.423 63.200 -0.200 0.000 0.788 175 S HN 1.137 nan 8.310 nan 0.000 0.511 176 A N 0.689 123.501 122.820 -0.014 0.000 2.604 176 A HA 0.702 5.026 4.320 0.007 0.000 0.295 176 A C -1.053 176.513 177.584 -0.030 0.000 1.067 176 A CA -0.476 51.549 52.037 -0.019 0.000 0.683 176 A CB 1.506 20.352 19.000 -0.257 0.000 1.281 176 A HN 1.089 nan 8.150 nan 0.000 0.407 177 V N -0.630 119.300 119.914 0.028 0.000 2.888 177 V HA 0.924 5.048 4.120 0.007 0.000 0.309 177 V C -1.006 175.165 176.094 0.128 0.000 1.114 177 V CA -0.545 61.772 62.300 0.029 0.000 0.940 177 V CB 1.482 33.307 31.823 0.004 0.000 1.021 177 V HN 1.581 nan 8.190 nan 0.000 0.426 178 H N 2.846 121.900 119.070 -0.027 0.000 3.086 178 H HA 0.697 5.257 4.556 0.006 0.000 0.353 178 H C -1.951 173.496 175.328 0.199 0.000 1.134 178 H CA -0.734 55.390 56.048 0.126 0.000 1.248 178 H CB 1.695 31.559 29.762 0.169 0.000 1.878 178 H HN 0.682 nan 8.280 nan 0.000 0.527 179 F N 3.490 123.390 119.950 -0.083 0.000 2.375 179 F HA 0.200 4.731 4.527 0.006 0.000 0.333 179 F C 1.195 176.786 175.800 -0.350 0.000 1.104 179 F CA -0.305 57.637 58.000 -0.097 0.000 1.149 179 F CB 0.640 39.603 39.000 -0.062 0.000 1.190 179 F HN 0.672 nan 8.300 nan 0.000 0.533 180 N N 2.161 120.666 118.700 -0.325 0.000 2.322 180 N HA 0.084 4.828 4.740 0.007 0.000 0.270 180 N C 1.061 176.408 175.510 -0.272 0.000 1.286 180 N CA -0.391 52.212 53.050 -0.745 0.000 0.948 180 N CB 0.138 37.817 38.487 -1.347 0.000 1.164 180 N HN 0.657 nan 8.380 nan 0.000 0.551 181 R N -0.983 119.383 120.500 -0.223 0.000 2.127 181 R HA -0.159 4.185 4.340 0.007 0.000 0.238 181 R C 0.089 176.343 176.300 -0.077 0.000 1.134 181 R CA 2.038 58.081 56.100 -0.094 0.000 0.975 181 R CB -0.223 30.036 30.300 -0.070 0.000 0.865 181 R HN 0.817 nan 8.270 nan 0.000 0.447 182 D N -2.375 117.967 120.400 -0.097 0.000 2.479 182 D HA 0.095 4.739 4.640 0.007 0.000 0.218 182 D C 0.868 177.120 176.300 -0.081 0.000 1.177 182 D CA 0.561 54.517 54.000 -0.074 0.000 0.830 182 D CB 0.523 41.289 40.800 -0.056 0.000 1.014 182 D HN 0.282 nan 8.370 nan 0.000 0.503 183 G N 0.898 109.649 108.800 -0.081 0.000 2.168 183 G HA2 -0.389 3.575 3.960 0.007 0.000 0.263 183 G HA3 -0.389 3.575 3.960 0.007 0.000 0.263 183 G C 1.175 176.118 174.900 0.072 0.000 0.977 183 G CA 0.976 46.035 45.100 -0.069 0.000 0.659 183 G HN 0.677 nan 8.290 nan 0.000 0.533 184 S N -1.046 114.672 115.700 0.030 0.000 2.461 184 S HA 0.483 4.957 4.470 0.007 0.000 0.228 184 S C 0.906 175.568 174.600 0.105 0.000 1.005 184 S CA 0.780 59.014 58.200 0.057 0.000 0.942 184 S CB 0.255 63.465 63.200 0.016 0.000 0.776 184 S HN 0.632 nan 8.310 nan 0.000 0.514 185 L N 0.704 121.981 121.223 0.089 0.000 2.354 185 L HA 0.655 4.999 4.340 0.007 0.000 0.264 185 L C -0.913 176.088 176.870 0.219 0.000 1.008 185 L CA -0.959 53.957 54.840 0.127 0.000 0.819 185 L CB 2.076 44.154 42.059 0.031 0.000 1.339 185 L HN 0.097 nan 8.230 nan 0.000 0.420 186 I N 1.738 122.466 120.570 0.263 0.000 2.474 186 I HA 0.467 4.641 4.170 0.007 0.000 0.294 186 I C -0.685 175.633 176.117 0.336 0.000 1.005 186 I CA -0.850 60.564 61.300 0.191 0.000 1.113 186 I CB 2.513 40.479 38.000 -0.057 0.000 1.289 186 I HN 0.205 nan 8.210 nan 0.000 0.436 187 V N 5.687 125.716 119.914 0.191 0.000 2.513 187 V HA 0.701 4.825 4.120 0.007 0.000 0.299 187 V C -0.221 175.886 176.094 0.022 0.000 1.035 187 V CA -0.029 62.223 62.300 -0.081 0.000 0.889 187 V CB 1.959 33.375 31.823 -0.679 0.000 0.988 187 V HN 0.874 nan 8.190 nan 0.000 0.440 188 S N 4.441 120.224 115.700 0.138 0.000 2.568 188 S HA 0.900 5.374 4.470 0.007 0.000 0.293 188 S C -0.548 174.092 174.600 0.068 0.000 1.089 188 S CA -0.253 58.046 58.200 0.164 0.000 0.945 188 S CB 1.974 65.424 63.200 0.418 0.000 1.077 188 S HN 1.364 nan 8.310 nan 0.000 0.485 189 S N 0.494 116.125 115.700 -0.116 0.000 2.599 189 S HA 0.880 5.354 4.470 0.007 0.000 0.287 189 S C -0.643 173.653 174.600 -0.505 0.000 1.105 189 S CA -0.720 57.325 58.200 -0.259 0.000 0.899 189 S CB 1.556 64.638 63.200 -0.197 0.000 1.100 189 S HN 1.229 nan 8.310 nan 0.000 0.482 190 S N -0.307 115.073 115.700 -0.533 0.000 2.579 190 S HA 0.505 4.979 4.470 0.007 0.000 0.272 190 S C -0.359 174.121 174.600 -0.200 0.000 1.141 190 S CA -0.609 57.257 58.200 -0.556 0.000 0.843 190 S CB 0.555 63.211 63.200 -0.906 0.000 1.122 190 S HN 0.629 nan 8.310 nan 0.000 0.468 191 Y N 1.960 122.079 120.300 -0.301 0.000 2.446 191 Y HA -0.093 4.461 4.550 0.007 0.000 0.287 191 Y C 2.097 177.897 175.900 -0.166 0.000 1.159 191 Y CA 1.546 59.510 58.100 -0.227 0.000 1.297 191 Y CB -0.913 37.385 38.460 -0.269 0.000 0.974 191 Y HN 0.798 nan 8.280 nan 0.000 0.557 192 D N -1.536 118.859 120.400 -0.008 0.000 2.371 192 D HA 0.022 4.666 4.640 0.007 0.000 0.221 192 D C 1.946 178.245 176.300 -0.001 0.000 0.986 192 D CA 1.064 55.065 54.000 0.002 0.000 0.899 192 D CB -0.407 40.412 40.800 0.033 0.000 0.902 192 D HN 0.331 nan 8.370 nan 0.000 0.530 193 G N -0.514 108.275 108.800 -0.018 0.000 2.176 193 G HA2 -0.205 3.759 3.960 0.007 0.000 0.232 193 G HA3 -0.205 3.759 3.960 0.007 0.000 0.232 193 G C -0.015 174.865 174.900 -0.033 0.000 0.986 193 G CA 0.189 45.277 45.100 -0.020 0.000 0.643 193 G HN 0.397 nan 8.290 nan 0.000 0.522 194 L N -0.033 121.176 121.223 -0.023 0.000 2.334 194 L HA 0.746 5.090 4.340 0.007 0.000 0.272 194 L C 0.461 177.314 176.870 -0.029 0.000 1.020 194 L CA -1.095 53.740 54.840 -0.009 0.000 0.812 194 L CB 2.007 44.126 42.059 0.099 0.000 1.264 194 L HN 0.257 nan 8.230 nan 0.000 0.439 195 C N 2.548 121.790 119.300 -0.096 0.000 2.417 195 C HA 0.660 5.124 4.460 0.007 0.000 0.324 195 C C -0.204 174.712 174.990 -0.123 0.000 1.240 195 C CA -0.490 58.458 59.018 -0.117 0.000 1.632 195 C CB 1.134 28.717 27.740 -0.261 0.000 2.241 195 C HN 0.871 nan 8.230 nan 0.000 0.499 196 R N 4.951 125.409 120.500 -0.070 0.000 2.686 196 R HA 0.678 5.022 4.340 0.007 0.000 0.283 196 R C -1.116 174.955 176.300 -0.382 0.000 0.978 196 R CA -0.709 55.210 56.100 -0.303 0.000 0.897 196 R CB 1.697 31.733 30.300 -0.441 0.000 1.192 196 R HN 0.607 nan 8.270 nan 0.000 0.457 197 I N 2.182 122.436 120.570 -0.527 0.000 2.354 197 I HA 0.335 4.509 4.170 0.007 0.000 0.292 197 I C -0.776 175.053 176.117 -0.480 0.000 0.989 197 I CA -0.658 60.427 61.300 -0.358 0.000 1.188 197 I CB 1.160 39.001 38.000 -0.265 0.000 1.342 197 I HN 0.512 nan 8.210 nan 0.000 0.457 198 W N 3.563 124.847 121.300 -0.027 0.000 2.736 198 W HA 0.341 5.005 4.660 0.006 0.000 0.335 198 W C -0.094 176.433 176.519 0.014 0.000 1.059 198 W CA -0.654 56.679 57.345 -0.020 0.000 1.226 198 W CB 0.913 30.347 29.460 -0.043 0.000 1.416 198 W HN 0.408 nan 8.180 nan 0.000 0.505 199 D N 0.895 121.439 120.400 0.240 0.000 2.343 199 D HA 0.145 4.789 4.640 0.007 0.000 0.255 199 D C 1.106 177.515 176.300 0.181 0.000 1.187 199 D CA 0.475 54.577 54.000 0.170 0.000 0.875 199 D CB 1.327 42.195 40.800 0.114 0.000 1.136 199 D HN 0.323 nan 8.370 nan 0.000 0.469 200 T N 2.867 117.528 114.554 0.179 0.000 2.684 200 T HA -0.186 4.168 4.350 0.007 0.000 0.267 200 T C 1.842 176.617 174.700 0.124 0.000 1.036 200 T CA 1.522 63.736 62.100 0.190 0.000 1.148 200 T CB -0.254 68.785 68.868 0.285 0.000 0.863 200 T HN 0.577 nan 8.240 nan 0.000 0.436 201 A N 1.536 124.414 122.820 0.097 0.000 1.930 201 A HA -0.066 4.259 4.320 0.007 0.000 0.217 201 A C 2.493 180.106 177.584 0.048 0.000 1.175 201 A CA 2.050 54.124 52.037 0.062 0.000 0.627 201 A CB -0.546 18.483 19.000 0.048 0.000 0.815 201 A HN 0.604 nan 8.150 nan 0.000 0.443 202 S N -2.885 112.851 115.700 0.058 0.000 2.502 202 S HA 0.400 4.874 4.470 0.007 0.000 0.215 202 S C 1.456 176.089 174.600 0.056 0.000 1.009 202 S CA 1.120 59.349 58.200 0.049 0.000 0.908 202 S CB 0.006 63.237 63.200 0.052 0.000 0.801 202 S HN 1.900 nan 8.310 nan 0.000 0.505 203 G N 1.226 110.074 108.800 0.081 0.000 2.155 203 G HA2 -0.224 3.740 3.960 0.007 0.000 0.257 203 G HA3 -0.224 3.740 3.960 0.007 0.000 0.257 203 G C -0.150 174.892 174.900 0.237 0.000 0.983 203 G CA 0.215 45.366 45.100 0.085 0.000 0.676 203 G HN 0.534 nan 8.290 nan 0.000 0.528 204 Q N -0.464 119.473 119.800 0.229 0.000 2.259 204 Q HA 0.431 4.775 4.340 0.007 0.000 0.249 204 Q C 0.608 176.733 176.000 0.209 0.000 0.914 204 Q CA -0.594 55.337 55.803 0.213 0.000 0.904 204 Q CB 1.543 30.336 28.738 0.091 0.000 1.213 204 Q HN 0.439 nan 8.270 nan 0.000 0.428 205 C N 4.738 124.030 119.300 -0.014 0.000 2.555 205 C HA 0.244 4.708 4.460 0.007 0.000 0.385 205 C C 1.637 176.434 174.990 -0.322 0.000 1.296 205 C CA -0.305 58.369 59.018 -0.573 0.000 1.757 205 C CB -1.325 25.890 27.740 -0.875 0.000 2.445 205 C HN 0.851 nan 8.230 nan 0.000 0.571 206 L N 3.289 124.334 121.223 -0.296 0.000 2.354 206 L HA 0.259 4.603 4.340 0.007 0.000 0.212 206 L C 0.650 177.430 176.870 -0.151 0.000 1.091 206 L CA 0.622 55.373 54.840 -0.148 0.000 0.828 206 L CB -0.374 41.652 42.059 -0.055 0.000 0.973 206 L HN 0.556 nan 8.230 nan 0.000 0.461 207 K N -0.295 119.961 120.400 -0.241 0.000 2.557 207 K HA 0.359 4.683 4.320 0.007 0.000 0.257 207 K C -1.284 175.154 176.600 -0.271 0.000 0.933 207 K CA -0.180 56.001 56.287 -0.178 0.000 0.820 207 K CB 1.977 34.445 32.500 -0.054 0.000 1.330 207 K HN -0.274 nan 8.250 nan 0.000 0.432 208 T N 4.316 118.740 114.554 -0.216 0.000 2.786 208 T HA 0.494 4.848 4.350 0.007 0.000 0.283 208 T C -0.633 173.947 174.700 -0.200 0.000 0.992 208 T CA -0.633 61.334 62.100 -0.222 0.000 0.954 208 T CB 0.380 69.134 68.868 -0.190 0.000 0.934 208 T HN 0.361 nan 8.240 nan 0.000 0.440 209 L N 5.142 126.202 121.223 -0.271 0.000 2.289 209 L HA 0.685 5.029 4.340 0.007 0.000 0.285 209 L C 0.124 176.800 176.870 -0.324 0.000 1.049 209 L CA -0.929 53.670 54.840 -0.401 0.000 0.804 209 L CB 0.839 42.441 42.059 -0.762 0.000 1.195 209 L HN 0.627 nan 8.230 nan 0.000 0.428 210 I N -1.219 119.208 120.570 -0.239 0.000 2.957 210 I HA 0.688 4.862 4.170 0.007 0.000 0.310 210 I C -1.235 174.871 176.117 -0.018 0.000 1.063 210 I CA -0.675 60.559 61.300 -0.109 0.000 1.033 210 I CB 2.490 40.459 38.000 -0.053 0.000 1.230 210 I HN 0.426 nan 8.210 nan 0.000 0.447 211 D N 2.346 122.761 120.400 0.024 0.000 2.896 211 D HA 0.200 4.844 4.640 0.007 0.000 0.241 211 D C -0.090 176.239 176.300 0.048 0.000 1.188 211 D CA -0.268 53.783 54.000 0.085 0.000 0.879 211 D CB 2.235 43.097 40.800 0.104 0.000 1.553 211 D HN 0.621 nan 8.370 nan 0.000 0.515 212 D N 1.831 122.262 120.400 0.051 0.000 2.149 212 D HA -0.146 4.498 4.640 0.007 0.000 0.198 212 D C 0.641 176.952 176.300 0.019 0.000 0.990 212 D CA 1.140 55.157 54.000 0.030 0.000 0.839 212 D CB 0.369 41.186 40.800 0.029 0.000 0.948 212 D HN 0.480 nan 8.370 nan 0.000 0.460 213 D N -0.243 120.170 120.400 0.022 0.000 2.349 213 D HA -0.046 4.598 4.640 0.007 0.000 0.215 213 D C 0.292 176.596 176.300 0.006 0.000 1.016 213 D CA 0.018 54.025 54.000 0.011 0.000 0.870 213 D CB -0.272 40.535 40.800 0.010 0.000 0.917 213 D HN 0.032 nan 8.370 nan 0.000 0.524 214 N N 0.745 119.452 118.700 0.012 0.000 2.725 214 N HA -0.112 4.633 4.740 0.007 0.000 0.251 214 N C -2.435 173.071 175.510 -0.008 0.000 1.031 214 N CA 0.185 53.236 53.050 0.002 0.000 0.720 214 N CB -0.478 38.006 38.487 -0.005 0.000 0.930 214 N HN 0.175 nan 8.380 nan 0.000 0.543 215 P HA 0.263 nan 4.420 nan 0.000 0.272 215 P C -2.617 174.671 177.300 -0.020 0.000 1.223 215 P CA -0.967 62.123 63.100 -0.017 0.000 0.784 215 P CB 0.168 31.866 31.700 -0.003 0.000 0.923 216 P HA 0.001 nan 4.420 nan 0.000 0.265 216 P C -0.443 176.867 177.300 0.017 0.000 1.193 216 P CA 0.301 63.383 63.100 -0.030 0.000 0.765 216 P CB 0.149 31.760 31.700 -0.148 0.000 0.823 217 V N 2.987 122.922 119.914 0.035 0.000 2.364 217 V HA 0.129 4.253 4.120 0.007 0.000 0.272 217 V C 1.335 177.475 176.094 0.077 0.000 1.036 217 V CA 0.303 62.621 62.300 0.030 0.000 0.880 217 V CB 0.725 32.525 31.823 -0.037 0.000 0.991 217 V HN 0.676 nan 8.190 nan 0.000 0.460 218 S N 3.565 119.340 115.700 0.126 0.000 2.511 218 S HA 0.341 4.816 4.470 0.007 0.000 0.214 218 S C -0.159 174.583 174.600 0.237 0.000 0.997 218 S CA -0.091 58.229 58.200 0.200 0.000 0.908 218 S CB 0.173 63.493 63.200 0.199 0.000 0.803 218 S HN 0.619 nan 8.310 nan 0.000 0.504 219 F N -0.115 119.839 119.950 0.006 0.000 2.708 219 F HA 0.655 5.185 4.527 0.006 0.000 0.309 219 F C -1.815 173.982 175.800 -0.006 0.000 1.120 219 F CA -0.864 57.120 58.000 -0.027 0.000 0.978 219 F CB 1.595 40.565 39.000 -0.049 0.000 1.283 219 F HN -0.057 nan 8.300 nan 0.000 0.439 220 V N 4.986 124.233 119.914 -1.111 0.000 3.120 220 V HA 0.787 4.912 4.120 0.007 0.000 0.303 220 V C -1.972 173.553 176.094 -0.950 0.000 1.238 220 V CA -0.450 61.409 62.300 -0.736 0.000 1.008 220 V CB 2.434 34.041 31.823 -0.361 0.000 1.064 220 V HN 1.019 nan 8.190 nan 0.000 0.434 221 K N 3.502 123.663 120.400 -0.400 0.000 2.575 221 K HA 0.554 4.878 4.320 0.007 0.000 0.279 221 K C -1.733 174.937 176.600 0.115 0.000 0.969 221 K CA -0.782 55.392 56.287 -0.190 0.000 0.868 221 K CB 1.555 33.915 32.500 -0.234 0.000 1.457 221 K HN 0.343 nan 8.250 nan 0.000 0.426 222 F N 1.891 122.116 119.950 0.458 0.000 2.459 222 F HA 0.145 4.675 4.527 0.006 0.000 0.346 222 F C 1.251 177.170 175.800 0.198 0.000 1.128 222 F CA 0.306 58.515 58.000 0.349 0.000 1.268 222 F CB 1.170 40.346 39.000 0.294 0.000 1.161 222 F HN 0.663 nan 8.300 nan 0.000 0.583 223 S N 2.294 118.108 115.700 0.191 0.000 2.584 223 S HA 0.158 4.632 4.470 0.007 0.000 0.270 223 S C -1.917 172.551 174.600 -0.219 0.000 1.346 223 S CA -1.023 56.825 58.200 -0.588 0.000 1.018 223 S CB 0.862 63.881 63.200 -0.302 0.000 0.899 223 S HN 0.398 nan 8.310 nan 0.000 0.542 224 P HA -0.159 nan 4.420 nan 0.000 0.216 224 P C 1.087 178.371 177.300 -0.025 0.000 1.150 224 P CA 1.500 64.563 63.100 -0.062 0.000 0.843 224 P CB -0.226 31.449 31.700 -0.042 0.000 0.787 225 N N -1.216 117.455 118.700 -0.048 0.000 2.467 225 N HA 0.015 4.759 4.740 0.007 0.000 0.184 225 N C 1.313 176.790 175.510 -0.054 0.000 1.106 225 N CA 1.150 54.174 53.050 -0.043 0.000 0.892 225 N CB -1.184 37.275 38.487 -0.047 0.000 0.969 225 N HN 0.194 nan 8.380 nan 0.000 0.454 226 G N 0.424 109.219 108.800 -0.009 0.000 2.184 226 G HA2 -0.398 3.566 3.960 0.007 0.000 0.264 226 G HA3 -0.398 3.566 3.960 0.007 0.000 0.264 226 G C 0.790 175.778 174.900 0.145 0.000 0.975 226 G CA 0.634 45.746 45.100 0.021 0.000 0.642 226 G HN 0.564 nan 8.290 nan 0.000 0.536 227 K N -0.992 119.359 120.400 -0.082 0.000 2.305 227 K HA 0.263 4.587 4.320 0.007 0.000 0.199 227 K C 0.264 176.653 176.600 -0.351 0.000 1.047 227 K CA 0.572 56.629 56.287 -0.384 0.000 0.976 227 K CB 0.071 32.078 32.500 -0.822 0.000 0.765 227 K HN 0.446 nan 8.250 nan 0.000 0.474 228 Y N 0.097 120.630 120.300 0.389 0.000 2.602 228 Y HA 0.404 4.957 4.550 0.005 0.000 0.342 228 Y C -0.058 176.171 175.900 0.548 0.000 1.029 228 Y CA -1.789 56.572 58.100 0.436 0.000 1.080 228 Y CB 1.075 39.734 38.460 0.332 0.000 1.284 228 Y HN -0.113 nan 8.280 nan 0.000 0.485 229 I N 0.235 121.198 120.570 0.655 0.000 2.646 229 I HA 0.727 4.901 4.170 0.007 0.000 0.299 229 I C -1.615 174.781 176.117 0.464 0.000 1.036 229 I CA -1.223 60.300 61.300 0.372 0.000 1.074 229 I CB 2.212 40.218 38.000 0.011 0.000 1.258 229 I HN 0.432 nan 8.210 nan 0.000 0.430 230 L N 5.091 126.560 121.223 0.411 0.000 2.298 230 L HA 0.863 5.207 4.340 0.007 0.000 0.284 230 L C -0.440 176.567 176.870 0.228 0.000 1.013 230 L CA -0.197 54.848 54.840 0.343 0.000 0.824 230 L CB 1.097 43.315 42.059 0.265 0.000 1.221 230 L HN 0.880 nan 8.230 nan 0.000 0.418 231 A N 4.487 127.453 122.820 0.244 0.000 2.331 231 A HA 0.920 5.245 4.320 0.007 0.000 0.320 231 A C -0.598 177.107 177.584 0.203 0.000 1.138 231 A CA -0.182 51.957 52.037 0.170 0.000 0.790 231 A CB 1.238 20.304 19.000 0.110 0.000 1.206 231 A HN 0.977 nan 8.150 nan 0.000 0.470 232 A N 1.910 124.860 122.820 0.215 0.000 2.312 232 A HA 0.818 5.142 4.320 0.007 0.000 0.326 232 A C 0.373 178.046 177.584 0.149 0.000 1.172 232 A CA 0.072 52.230 52.037 0.201 0.000 0.821 232 A CB 0.411 19.561 19.000 0.250 0.000 1.166 232 A HN 1.456 nan 8.150 nan 0.000 0.493 233 T N -0.529 114.097 114.554 0.120 0.000 2.908 233 T HA 0.508 4.862 4.350 0.007 0.000 0.290 233 T C -0.236 174.489 174.700 0.042 0.000 1.034 233 T CA -0.667 61.477 62.100 0.075 0.000 1.010 233 T CB 0.954 69.862 68.868 0.067 0.000 1.068 233 T HN 0.205 nan 8.240 nan 0.000 0.481 234 L N 2.847 124.073 121.223 0.005 0.000 2.922 234 L HA 0.260 4.604 4.340 0.007 0.000 0.244 234 L C 0.582 177.424 176.870 -0.048 0.000 1.324 234 L CA 0.319 55.140 54.840 -0.032 0.000 1.172 234 L CB -1.482 40.529 42.059 -0.081 0.000 1.545 234 L HN 0.842 nan 8.230 nan 0.000 0.438 235 D N -2.567 117.812 120.400 -0.034 0.000 2.720 235 D HA 0.058 4.702 4.640 0.007 0.000 0.285 235 D C 0.012 176.273 176.300 -0.065 0.000 1.359 235 D CA -0.394 53.580 54.000 -0.043 0.000 0.818 235 D CB -0.261 40.526 40.800 -0.022 0.000 1.108 235 D HN 0.084 nan 8.370 nan 0.000 0.474 236 N N -0.063 118.564 118.700 -0.122 0.000 2.754 236 N HA -0.129 4.615 4.740 0.007 0.000 0.248 236 N C -0.918 174.504 175.510 -0.148 0.000 1.093 236 N CA 1.155 54.038 53.050 -0.278 0.000 0.699 236 N CB -1.866 36.477 38.487 -0.240 0.000 1.016 236 N HN 0.388 nan 8.380 nan 0.000 0.552 237 T N 0.508 115.073 114.554 0.018 0.000 2.952 237 T HA 0.507 4.861 4.350 0.007 0.000 0.305 237 T C -0.482 174.307 174.700 0.149 0.000 1.064 237 T CA -0.660 61.510 62.100 0.117 0.000 1.008 237 T CB 2.503 71.398 68.868 0.045 0.000 1.078 237 T HN 0.003 nan 8.240 nan 0.000 0.459 238 L N 2.844 124.121 121.223 0.091 0.000 2.334 238 L HA 0.656 5.000 4.340 0.007 0.000 0.276 238 L C -0.352 176.560 176.870 0.071 0.000 1.014 238 L CA -0.516 54.353 54.840 0.049 0.000 0.815 238 L CB 1.357 43.317 42.059 -0.165 0.000 1.268 238 L HN 0.601 nan 8.230 nan 0.000 0.428 239 K N 3.673 124.157 120.400 0.140 0.000 2.443 239 K HA 0.489 4.813 4.320 0.007 0.000 0.252 239 K C -1.500 175.209 176.600 0.182 0.000 0.933 239 K CA -0.913 55.419 56.287 0.075 0.000 0.792 239 K CB 2.760 35.314 32.500 0.091 0.000 1.185 239 K HN 0.292 nan 8.250 nan 0.000 0.425 240 L N 3.277 124.533 121.223 0.054 0.000 2.257 240 L HA 0.434 4.778 4.340 0.007 0.000 0.290 240 L C -1.652 175.235 176.870 0.028 0.000 1.044 240 L CA -0.011 54.925 54.840 0.159 0.000 0.810 240 L CB 0.242 42.386 42.059 0.141 0.000 1.193 240 L HN 0.505 nan 8.230 nan 0.000 0.425 241 W N 3.657 125.057 121.300 0.166 0.000 2.573 241 W HA 0.324 4.988 4.660 0.007 0.000 0.326 241 W C -0.177 176.519 176.519 0.295 0.000 1.049 241 W CA -0.541 56.907 57.345 0.171 0.000 1.220 241 W CB 1.232 30.793 29.460 0.168 0.000 1.373 241 W HN 0.426 nan 8.180 nan 0.000 0.507 242 D N 2.870 123.543 120.400 0.454 0.000 2.422 242 D HA -0.031 4.613 4.640 0.007 0.000 0.227 242 D C 0.802 177.259 176.300 0.262 0.000 1.190 242 D CA -0.218 54.008 54.000 0.376 0.000 0.905 242 D CB 0.379 41.341 40.800 0.270 0.000 1.034 242 D HN 0.469 nan 8.370 nan 0.000 0.507 243 Y N 1.863 122.348 120.300 0.309 0.000 2.293 243 Y HA -0.087 4.467 4.550 0.007 0.000 0.291 243 Y C 2.037 178.015 175.900 0.129 0.000 1.137 243 Y CA 0.496 58.708 58.100 0.186 0.000 1.202 243 Y CB -0.675 37.848 38.460 0.105 0.000 0.990 243 Y HN 0.164 nan 8.280 nan 0.000 0.537 244 S N 0.743 116.290 115.700 -0.254 0.000 2.370 244 S HA -0.161 4.313 4.470 0.007 0.000 0.226 244 S C 1.656 176.262 174.600 0.011 0.000 1.033 244 S CA 1.826 59.971 58.200 -0.092 0.000 1.011 244 S CB -0.250 62.825 63.200 -0.208 0.000 0.852 244 S HN 0.542 nan 8.310 nan 0.000 0.457 245 K N 0.281 120.698 120.400 0.028 0.000 2.400 245 K HA 0.204 4.528 4.320 0.007 0.000 0.194 245 K C 1.089 177.761 176.600 0.121 0.000 1.033 245 K CA 0.441 56.767 56.287 0.065 0.000 1.021 245 K CB 0.080 32.616 32.500 0.060 0.000 0.808 245 K HN 0.397 nan 8.250 nan 0.000 0.505 246 G N 3.034 111.947 108.800 0.187 0.000 2.273 246 G HA2 -0.319 3.645 3.960 0.007 0.000 0.280 246 G HA3 -0.319 3.645 3.960 0.007 0.000 0.280 246 G C -0.295 174.850 174.900 0.408 0.000 1.047 246 G CA 0.527 45.797 45.100 0.283 0.000 0.869 246 G HN 0.310 nan 8.290 nan 0.000 0.502 247 K N -0.290 120.321 120.400 0.352 0.000 2.323 247 K HA 0.524 4.848 4.320 0.007 0.000 0.259 247 K C 0.209 176.750 176.600 -0.098 0.000 0.947 247 K CA -0.830 55.529 56.287 0.121 0.000 0.819 247 K CB 1.142 33.674 32.500 0.054 0.000 1.109 247 K HN 0.286 nan 8.250 nan 0.000 0.429 248 C N 6.637 125.565 119.300 -0.620 0.000 2.482 248 C HA 0.310 4.774 4.460 0.007 0.000 0.378 248 C C 1.316 176.009 174.990 -0.495 0.000 1.284 248 C CA -0.523 57.886 59.018 -1.014 0.000 1.826 248 C CB -1.216 25.670 27.740 -1.422 0.000 2.473 248 C HN 1.015 nan 8.230 nan 0.000 0.562 249 L N 4.258 125.249 121.223 -0.387 0.000 2.357 249 L HA 0.300 4.645 4.340 0.007 0.000 0.211 249 L C 0.863 177.562 176.870 -0.285 0.000 1.075 249 L CA 0.746 55.425 54.840 -0.269 0.000 0.830 249 L CB -0.378 41.537 42.059 -0.241 0.000 0.996 249 L HN 0.572 nan 8.230 nan 0.000 0.467 250 K N 0.567 120.760 120.400 -0.345 0.000 2.527 250 K HA 0.477 4.801 4.320 0.007 0.000 0.260 250 K C -0.827 175.429 176.600 -0.574 0.000 0.937 250 K CA -0.292 55.720 56.287 -0.458 0.000 0.826 250 K CB 2.434 34.647 32.500 -0.478 0.000 1.359 250 K HN -0.093 nan 8.250 nan 0.000 0.434 251 T N -1.164 112.978 114.554 -0.686 0.000 2.861 251 T HA 0.669 5.023 4.350 0.007 0.000 0.287 251 T C -0.938 173.266 174.700 -0.827 0.000 1.003 251 T CA -0.692 61.060 62.100 -0.580 0.000 0.977 251 T CB 0.535 69.218 68.868 -0.309 0.000 0.996 251 T HN 0.351 nan 8.240 nan 0.000 0.448 252 Y N 1.737 121.804 120.300 -0.388 0.000 2.341 252 Y HA 0.654 5.208 4.550 0.005 0.000 0.338 252 Y C 1.038 176.712 175.900 -0.377 0.000 0.965 252 Y CA -0.702 56.978 58.100 -0.700 0.000 1.108 252 Y CB 2.186 39.690 38.460 -1.593 0.000 1.180 252 Y HN 1.067 nan 8.280 nan 0.000 0.458 253 T N -1.813 112.829 114.554 0.147 0.000 2.838 253 T HA 0.717 5.071 4.350 0.007 0.000 0.292 253 T C 0.602 175.643 174.700 0.569 0.000 1.113 253 T CA -0.460 61.844 62.100 0.340 0.000 1.008 253 T CB 1.660 70.618 68.868 0.151 0.000 1.259 253 T HN 1.124 nan 8.240 nan 0.000 0.520 254 G N 0.565 109.589 108.800 0.372 0.000 2.218 254 G HA2 -0.124 3.840 3.960 0.007 0.000 0.216 254 G HA3 -0.124 3.840 3.960 0.007 0.000 0.216 254 G C 0.152 175.123 174.900 0.119 0.000 0.994 254 G CA 0.287 45.549 45.100 0.269 0.000 0.637 254 G HN 1.438 nan 8.290 nan 0.000 0.505 255 H N 0.214 119.135 119.070 -0.249 0.000 2.530 255 H HA 0.834 5.395 4.556 0.008 0.000 0.342 255 H C -0.498 174.688 175.328 -0.237 0.000 1.312 255 H CA -0.585 55.015 56.048 -0.746 0.000 1.376 255 H CB 0.788 29.953 29.762 -0.996 0.000 1.692 255 H HN -0.019 nan 8.280 nan 0.000 0.622 256 K N 1.420 121.639 120.400 -0.302 0.000 2.339 256 K HA 0.258 4.582 4.320 0.007 0.000 0.264 256 K C -0.737 175.751 176.600 -0.186 0.000 0.986 256 K CA -0.589 55.571 56.287 -0.212 0.000 0.866 256 K CB 0.626 33.100 32.500 -0.043 0.000 1.103 256 K HN 0.678 nan 8.250 nan 0.000 0.441 257 N N 2.383 120.944 118.700 -0.232 0.000 2.701 257 N HA 0.124 4.868 4.740 0.007 0.000 0.258 257 N C -0.606 174.866 175.510 -0.064 0.000 1.262 257 N CA -0.010 52.993 53.050 -0.078 0.000 0.780 257 N CB 0.716 39.185 38.487 -0.030 0.000 1.380 257 N HN 0.519 nan 8.380 nan 0.000 0.548 258 E N 0.962 121.141 120.200 -0.035 0.000 2.606 258 E HA 0.254 4.608 4.350 0.007 0.000 0.224 258 E C 0.399 176.940 176.600 -0.099 0.000 0.930 258 E CA 0.241 56.602 56.400 -0.065 0.000 1.125 258 E CB 0.984 30.646 29.700 -0.064 0.000 1.123 258 E HN 0.394 nan 8.360 nan 0.000 0.522 259 K N -0.708 119.633 120.400 -0.097 0.000 2.493 259 K HA 0.194 4.518 4.320 0.007 0.000 0.201 259 K C -0.246 176.127 176.600 -0.377 0.000 1.355 259 K CA 0.232 56.342 56.287 -0.294 0.000 0.953 259 K CB 0.851 33.090 32.500 -0.436 0.000 1.316 259 K HN -0.100 nan 8.250 nan 0.000 0.522 260 Y N 0.008 120.332 120.300 0.039 0.000 2.528 260 Y HA 0.273 4.827 4.550 0.007 0.000 0.335 260 Y C -0.069 175.906 175.900 0.125 0.000 1.093 260 Y CA -1.380 56.777 58.100 0.095 0.000 1.134 260 Y CB 1.288 39.795 38.460 0.078 0.000 1.253 260 Y HN -0.106 nan 8.280 nan 0.000 0.478 261 C N 4.384 123.911 119.300 0.379 0.000 2.305 261 C HA 0.377 4.841 4.460 0.007 0.000 0.378 261 C C 0.301 175.350 174.990 0.097 0.000 1.047 261 C CA -0.840 58.352 59.018 0.289 0.000 1.385 261 C CB -2.664 25.366 27.740 0.484 0.000 1.825 261 C HN 0.437 nan 8.230 nan 0.000 0.508 262 I N 3.225 123.834 120.570 0.065 0.000 2.365 262 I HA 0.302 4.476 4.170 0.007 0.000 0.291 262 I C 0.187 176.133 176.117 -0.285 0.000 1.004 262 I CA -0.217 61.072 61.300 -0.019 0.000 1.311 262 I CB 0.723 38.767 38.000 0.073 0.000 1.401 262 I HN 0.372 nan 8.210 nan 0.000 0.491 263 F N 4.348 124.066 119.950 -0.386 0.000 2.496 263 F HA 0.433 4.964 4.527 0.006 0.000 0.344 263 F C 0.810 176.156 175.800 -0.756 0.000 1.155 263 F CA 0.148 57.583 58.000 -0.941 0.000 1.302 263 F CB 0.628 39.322 39.000 -0.509 0.000 1.159 263 F HN 0.462 nan 8.300 nan 0.000 0.595 264 A N 2.347 124.668 122.820 -0.831 0.000 2.479 264 A HA 0.833 5.157 4.320 0.007 0.000 0.296 264 A C -1.323 176.266 177.584 0.008 0.000 1.121 264 A CA -0.856 51.048 52.037 -0.221 0.000 0.743 264 A CB 1.528 20.469 19.000 -0.099 0.000 1.323 264 A HN 0.803 nan 8.150 nan 0.000 0.415 265 N N -1.105 117.614 118.700 0.032 0.000 2.396 265 N HA 0.600 5.344 4.740 0.007 0.000 0.275 265 N C -1.669 173.867 175.510 0.044 0.000 1.218 265 N CA -0.415 52.727 53.050 0.154 0.000 0.812 265 N CB 1.334 39.928 38.487 0.178 0.000 1.592 265 N HN 0.460 nan 8.380 nan 0.000 0.480 266 F N 0.425 120.478 119.950 0.172 0.000 2.405 266 F HA 0.426 4.955 4.527 0.004 0.000 0.355 266 F C 0.895 176.798 175.800 0.170 0.000 1.121 266 F CA -0.541 57.555 58.000 0.160 0.000 1.112 266 F CB 1.441 40.543 39.000 0.170 0.000 1.126 266 F HN 0.259 nan 8.300 nan 0.000 0.481 267 S N 2.872 118.767 115.700 0.325 0.000 2.438 267 S HA 0.466 4.940 4.470 0.007 0.000 0.293 267 S C 0.361 175.071 174.600 0.184 0.000 1.141 267 S CA -0.614 57.764 58.200 0.296 0.000 1.080 267 S CB 0.851 64.312 63.200 0.435 0.000 0.978 267 S HN 0.598 nan 8.310 nan 0.000 0.479 268 V N 2.543 122.550 119.914 0.156 0.000 3.398 268 V HA 0.215 4.339 4.120 0.007 0.000 0.298 268 V C 1.499 177.624 176.094 0.053 0.000 1.496 268 V CA 0.535 62.882 62.300 0.078 0.000 1.044 268 V CB -0.516 31.369 31.823 0.102 0.000 0.880 268 V HN 0.825 nan 8.190 nan 0.000 0.443 269 T N -1.849 112.761 114.554 0.092 0.000 2.942 269 T HA 0.336 4.690 4.350 0.007 0.000 0.265 269 T C 1.276 176.009 174.700 0.054 0.000 1.062 269 T CA 1.393 63.544 62.100 0.085 0.000 1.139 269 T CB 0.075 69.019 68.868 0.126 0.000 0.883 269 T HN 0.783 nan 8.240 nan 0.000 0.468 270 G N 0.791 109.618 108.800 0.045 0.000 3.244 270 G HA2 0.570 4.534 3.960 0.007 0.000 0.197 270 G HA3 0.570 4.534 3.960 0.007 0.000 0.197 270 G C 0.424 175.234 174.900 -0.149 0.000 1.531 270 G CA -0.251 44.855 45.100 0.011 0.000 0.747 270 G HN 0.558 nan 8.290 nan 0.000 0.763 271 G N 0.216 108.858 108.800 -0.263 0.000 2.630 271 G HA2 0.410 4.374 3.960 0.007 0.000 0.236 271 G HA3 0.410 4.374 3.960 0.007 0.000 0.236 271 G C -0.345 173.753 174.900 -1.337 0.000 1.248 271 G CA -0.260 44.297 45.100 -0.906 0.000 0.844 271 G HN 0.241 nan 8.290 nan 0.000 0.588 272 K N 1.210 120.978 120.400 -1.055 0.000 2.263 272 K HA 0.196 4.520 4.320 0.007 0.000 0.282 272 K C -0.795 175.539 176.600 -0.443 0.000 1.089 272 K CA 0.071 56.021 56.287 -0.561 0.000 0.907 272 K CB 0.789 33.172 32.500 -0.195 0.000 1.148 272 K HN 0.566 nan 8.250 nan 0.000 0.470 273 W N 2.813 124.193 121.300 0.135 0.000 2.820 273 W HA 0.504 5.169 4.660 0.009 0.000 0.350 273 W C 0.042 176.566 176.519 0.008 0.000 1.116 273 W CA -1.216 56.185 57.345 0.094 0.000 1.146 273 W CB 0.970 30.491 29.460 0.102 0.000 1.433 273 W HN 0.108 nan 8.180 nan 0.000 0.561 274 I N 2.383 123.068 120.570 0.192 0.000 2.412 274 I HA 0.445 4.619 4.170 0.007 0.000 0.296 274 I C -0.414 175.803 176.117 0.167 0.000 0.987 274 I CA -1.083 60.164 61.300 -0.089 0.000 1.180 274 I CB 1.223 38.831 38.000 -0.654 0.000 1.340 274 I HN 0.130 nan 8.210 nan 0.000 0.455 275 V N 4.660 124.626 119.914 0.087 0.000 2.588 275 V HA 0.650 4.774 4.120 0.007 0.000 0.304 275 V C -0.157 175.993 176.094 0.094 0.000 1.042 275 V CA -0.422 61.932 62.300 0.089 0.000 0.877 275 V CB 2.081 33.914 31.823 0.017 0.000 0.996 275 V HN 0.870 nan 8.190 nan 0.000 0.425 276 S N 2.425 118.208 115.700 0.139 0.000 2.550 276 S HA 0.789 5.263 4.470 0.007 0.000 0.270 276 S C -0.007 174.647 174.600 0.091 0.000 1.145 276 S CA 0.102 58.366 58.200 0.107 0.000 0.852 276 S CB 1.844 65.136 63.200 0.153 0.000 1.119 276 S HN 1.165 nan 8.310 nan 0.000 0.465 277 G N 1.007 109.851 108.800 0.073 0.000 2.621 277 G HA2 0.584 4.548 3.960 0.007 0.000 0.271 277 G HA3 0.584 4.548 3.960 0.007 0.000 0.271 277 G C -0.393 174.602 174.900 0.158 0.000 1.236 277 G CA -0.107 45.044 45.100 0.085 0.000 0.958 277 G HN 1.001 nan 8.290 nan 0.000 0.512 278 S N -2.181 113.607 115.700 0.145 0.000 2.565 278 S HA 0.280 4.754 4.470 0.007 0.000 0.269 278 S C 0.148 174.812 174.600 0.107 0.000 1.153 278 S CA -0.530 57.767 58.200 0.162 0.000 0.835 278 S CB 1.648 64.987 63.200 0.233 0.000 1.122 278 S HN 0.575 nan 8.310 nan 0.000 0.462 279 E N 0.708 120.965 120.200 0.094 0.000 2.502 279 E HA 0.001 4.355 4.350 0.007 0.000 0.194 279 E C -0.007 176.643 176.600 0.082 0.000 1.062 279 E CA 0.512 56.965 56.400 0.089 0.000 0.867 279 E CB 0.034 29.811 29.700 0.128 0.000 0.888 279 E HN 0.610 nan 8.360 nan 0.000 0.510 280 D N -0.601 119.863 120.400 0.106 0.000 2.388 280 D HA -0.005 4.639 4.640 0.007 0.000 0.221 280 D C -0.122 176.241 176.300 0.104 0.000 1.133 280 D CA -0.333 53.732 54.000 0.107 0.000 0.831 280 D CB -0.013 40.867 40.800 0.133 0.000 0.962 280 D HN -0.137 nan 8.370 nan 0.000 0.502 281 N N -0.645 118.111 118.700 0.094 0.000 2.925 281 N HA -0.148 4.596 4.740 0.007 0.000 0.244 281 N C -0.723 174.856 175.510 0.114 0.000 1.000 281 N CA 0.483 53.587 53.050 0.091 0.000 0.895 281 N CB -1.669 36.871 38.487 0.089 0.000 1.119 281 N HN 0.409 nan 8.380 nan 0.000 0.569 282 L N 0.152 121.443 121.223 0.112 0.000 2.334 282 L HA 0.637 4.981 4.340 0.007 0.000 0.272 282 L C 0.519 177.411 176.870 0.036 0.000 1.020 282 L CA -1.158 53.696 54.840 0.023 0.000 0.812 282 L CB 1.788 43.782 42.059 -0.109 0.000 1.264 282 L HN -0.245 nan 8.230 nan 0.000 0.439 283 V N 1.455 121.282 119.914 -0.145 0.000 2.432 283 V HA 0.243 4.367 4.120 0.007 0.000 0.275 283 V C -0.714 175.188 176.094 -0.319 0.000 1.043 283 V CA -0.419 61.768 62.300 -0.188 0.000 0.925 283 V CB 0.766 32.357 31.823 -0.386 0.000 0.985 283 V HN 0.349 nan 8.190 nan 0.000 0.466 284 Y N 4.824 124.893 120.300 -0.387 0.000 2.323 284 Y HA 0.640 5.193 4.550 0.006 0.000 0.331 284 Y C 0.289 175.770 175.900 -0.698 0.000 1.092 284 Y CA -0.759 56.933 58.100 -0.680 0.000 1.150 284 Y CB 1.463 39.293 38.460 -1.050 0.000 1.200 284 Y HN 0.437 nan 8.280 nan 0.000 0.472 285 I N 3.226 123.430 120.570 -0.610 0.000 2.466 285 I HA 0.276 4.450 4.170 0.007 0.000 0.289 285 I C -1.022 174.887 176.117 -0.347 0.000 1.026 285 I CA -0.729 60.340 61.300 -0.385 0.000 1.078 285 I CB 1.426 39.155 38.000 -0.451 0.000 1.249 285 I HN 0.427 nan 8.210 nan 0.000 0.429 286 W N 3.857 125.128 121.300 -0.048 0.000 2.689 286 W HA 0.312 4.974 4.660 0.004 0.000 0.340 286 W C 0.098 176.753 176.519 0.227 0.000 1.060 286 W CA -0.624 56.759 57.345 0.062 0.000 1.218 286 W CB 1.694 31.198 29.460 0.072 0.000 1.410 286 W HN 0.433 nan 8.180 nan 0.000 0.528 287 N N 2.607 121.633 118.700 0.543 0.000 2.452 287 N HA -0.044 4.700 4.740 0.007 0.000 0.266 287 N C 0.726 176.519 175.510 0.471 0.000 1.175 287 N CA 0.108 53.508 53.050 0.583 0.000 0.945 287 N CB 1.178 39.934 38.487 0.447 0.000 1.063 287 N HN 0.444 nan 8.380 nan 0.000 0.472 288 L N 4.454 125.892 121.223 0.359 0.000 2.013 288 L HA -0.196 4.148 4.340 0.007 0.000 0.212 288 L C 1.986 179.043 176.870 0.311 0.000 1.073 288 L CA 1.806 56.817 54.840 0.284 0.000 0.753 288 L CB -0.216 41.951 42.059 0.180 0.000 0.890 288 L HN 0.614 nan 8.230 nan 0.000 0.432 289 Q N -1.023 118.903 119.800 0.210 0.000 2.089 289 Q HA -0.046 4.298 4.340 0.007 0.000 0.195 289 Q C 2.236 178.306 176.000 0.116 0.000 0.963 289 Q CA 1.912 57.793 55.803 0.131 0.000 0.834 289 Q CB -0.569 28.224 28.738 0.090 0.000 0.906 289 Q HN 0.733 nan 8.270 nan 0.000 0.452 290 T N -2.155 112.494 114.554 0.158 0.000 3.067 290 T HA 0.086 4.440 4.350 0.007 0.000 0.257 290 T C 0.649 175.431 174.700 0.136 0.000 1.105 290 T CA 0.500 62.676 62.100 0.126 0.000 1.104 290 T CB 0.134 69.084 68.868 0.136 0.000 0.925 290 T HN 0.327 nan 8.240 nan 0.000 0.498 291 K N 0.418 120.959 120.400 0.235 0.000 3.500 291 K HA -0.159 4.165 4.320 0.007 0.000 0.313 291 K C -0.467 176.381 176.600 0.412 0.000 1.338 291 K CA 1.083 57.532 56.287 0.269 0.000 0.963 291 K CB -1.824 30.620 32.500 -0.093 0.000 1.267 291 K HN 0.635 nan 8.250 nan 0.000 0.448 292 E N 1.120 121.521 120.200 0.335 0.000 2.360 292 E HA 0.183 4.537 4.350 0.007 0.000 0.269 292 E C 0.157 176.931 176.600 0.291 0.000 1.022 292 E CA -0.288 56.278 56.400 0.276 0.000 0.887 292 E CB 0.667 30.469 29.700 0.171 0.000 0.990 292 E HN 0.141 nan 8.360 nan 0.000 0.426 293 I N 3.410 124.068 120.570 0.147 0.000 2.587 293 I HA -0.110 4.064 4.170 0.007 0.000 0.284 293 I C 1.293 177.325 176.117 -0.141 0.000 1.134 293 I CA 0.116 61.316 61.300 -0.166 0.000 1.410 293 I CB 0.478 38.335 38.000 -0.239 0.000 1.392 293 I HN 0.477 nan 8.210 nan 0.000 0.545 294 V N 2.077 121.858 119.914 -0.221 0.000 3.621 294 V HA 0.290 4.414 4.120 0.007 0.000 0.263 294 V C 0.391 176.294 176.094 -0.319 0.000 1.272 294 V CA 0.242 62.398 62.300 -0.240 0.000 1.080 294 V CB -0.059 31.585 31.823 -0.298 0.000 0.816 294 V HN 0.852 nan 8.190 nan 0.000 0.451 295 Q N 0.216 119.780 119.800 -0.393 0.000 2.479 295 Q HA 0.500 4.845 4.340 0.007 0.000 0.276 295 Q C -1.867 173.834 176.000 -0.499 0.000 0.989 295 Q CA -0.607 54.965 55.803 -0.385 0.000 0.864 295 Q CB 2.634 31.165 28.738 -0.344 0.000 1.444 295 Q HN 0.482 nan 8.270 nan 0.000 0.388 296 K N 2.990 123.098 120.400 -0.488 0.000 2.376 296 K HA 0.504 4.828 4.320 0.007 0.000 0.257 296 K C -1.047 175.262 176.600 -0.484 0.000 0.939 296 K CA -0.491 55.423 56.287 -0.621 0.000 0.809 296 K CB 1.483 33.565 32.500 -0.696 0.000 1.121 296 K HN 0.439 nan 8.250 nan 0.000 0.425 297 L N 3.173 124.062 121.223 -0.557 0.000 2.257 297 L HA 0.345 4.689 4.340 0.007 0.000 0.290 297 L C -0.013 176.634 176.870 -0.371 0.000 1.044 297 L CA -0.565 53.892 54.840 -0.638 0.000 0.810 297 L CB 1.044 42.314 42.059 -1.316 0.000 1.193 297 L HN 0.550 nan 8.230 nan 0.000 0.425 298 Q N 1.875 121.596 119.800 -0.132 0.000 2.282 298 Q HA 0.587 4.931 4.340 0.007 0.000 0.260 298 Q C 0.348 176.471 176.000 0.205 0.000 0.964 298 Q CA 0.271 56.087 55.803 0.021 0.000 0.880 298 Q CB 1.893 30.622 28.738 -0.015 0.000 1.286 298 Q HN 0.857 nan 8.270 nan 0.000 0.445 299 G N 2.491 111.389 108.800 0.163 0.000 3.758 299 G HA2 -0.089 3.875 3.960 0.007 0.000 0.206 299 G HA3 -0.089 3.875 3.960 0.007 0.000 0.206 299 G C -0.192 174.716 174.900 0.014 0.000 0.946 299 G CA -0.498 44.655 45.100 0.089 0.000 0.885 299 G HN 0.647 nan 8.290 nan 0.000 0.392 300 H N 1.330 120.486 119.070 0.144 0.000 2.757 300 H HA 0.380 4.940 4.556 0.006 0.000 0.370 300 H C 1.148 176.503 175.328 0.045 0.000 1.172 300 H CA 1.481 57.578 56.048 0.082 0.000 1.426 300 H CB 1.432 31.246 29.762 0.088 0.000 1.438 300 H HN 0.315 nan 8.280 nan 0.000 0.612 301 T N -1.733 112.929 114.554 0.179 0.000 3.200 301 T HA 0.180 4.534 4.350 0.007 0.000 0.284 301 T C 0.068 174.807 174.700 0.065 0.000 1.009 301 T CA -0.470 61.685 62.100 0.092 0.000 0.907 301 T CB 0.427 69.331 68.868 0.060 0.000 1.120 301 T HN 0.426 nan 8.240 nan 0.000 0.534 302 D N 0.060 120.495 120.400 0.059 0.000 2.677 302 D HA 0.354 4.998 4.640 0.007 0.000 0.298 302 D C -0.630 175.644 176.300 -0.044 0.000 1.250 302 D CA -0.652 53.347 54.000 -0.002 0.000 0.888 302 D CB 2.196 42.978 40.800 -0.030 0.000 1.397 302 D HN -0.044 nan 8.370 nan 0.000 0.461 303 V N 1.050 120.905 119.914 -0.098 0.000 2.681 303 V HA -0.005 4.119 4.120 0.007 0.000 0.306 303 V C 0.396 176.380 176.094 -0.184 0.000 1.077 303 V CA 0.120 62.333 62.300 -0.145 0.000 1.224 303 V CB 0.559 32.188 31.823 -0.325 0.000 0.879 303 V HN 0.281 nan 8.190 nan 0.000 0.494 304 V N 7.410 127.245 119.914 -0.131 0.000 2.338 304 V HA 0.133 4.257 4.120 0.007 0.000 0.255 304 V C 0.923 176.957 176.094 -0.101 0.000 1.082 304 V CA 0.117 62.312 62.300 -0.175 0.000 0.951 304 V CB 0.607 32.367 31.823 -0.105 0.000 1.102 304 V HN 0.833 nan 8.190 nan 0.000 0.489 305 I N 3.896 124.393 120.570 -0.123 0.000 2.876 305 I HA 0.104 4.278 4.170 0.007 0.000 0.264 305 I C 1.051 177.234 176.117 0.110 0.000 1.204 305 I CA 1.080 62.358 61.300 -0.035 0.000 1.485 305 I CB 0.504 38.457 38.000 -0.079 0.000 1.103 305 I HN 0.589 nan 8.210 nan 0.000 0.446 306 S N -0.998 114.728 115.700 0.043 0.000 2.536 306 S HA 0.701 5.175 4.470 0.007 0.000 0.271 306 S C -0.471 174.102 174.600 -0.045 0.000 1.134 306 S CA -0.160 58.071 58.200 0.051 0.000 0.897 306 S CB 0.971 64.100 63.200 -0.119 0.000 1.094 306 S HN 0.313 nan 8.310 nan 0.000 0.473 307 T N 0.762 115.286 114.554 -0.051 0.000 2.896 307 T HA 0.929 5.284 4.350 0.007 0.000 0.297 307 T C -0.660 174.024 174.700 -0.027 0.000 1.108 307 T CA -0.720 61.367 62.100 -0.021 0.000 1.004 307 T CB 1.502 70.371 68.868 0.001 0.000 1.159 307 T HN 1.258 nan 8.240 nan 0.000 0.499 308 A N 0.354 123.213 122.820 0.065 0.000 2.549 308 A HA 0.705 5.029 4.320 0.007 0.000 0.297 308 A C -0.824 176.997 177.584 0.395 0.000 1.061 308 A CA -0.881 51.261 52.037 0.175 0.000 0.690 308 A CB 1.174 20.219 19.000 0.076 0.000 1.287 308 A HN 1.092 nan 8.150 nan 0.000 0.402 309 C N 2.170 121.708 119.300 0.397 0.000 2.322 309 C HA 0.541 5.005 4.460 0.007 0.000 0.324 309 C C 0.439 175.569 174.990 0.233 0.000 1.284 309 C CA -0.529 58.689 59.018 0.334 0.000 1.606 309 C CB 0.299 28.194 27.740 0.258 0.000 2.251 309 C HN 0.923 nan 8.230 nan 0.000 0.502 310 H N 5.385 124.320 119.070 -0.226 0.000 2.897 310 H HA 0.043 4.603 4.556 0.006 0.000 0.347 310 H C -1.306 173.902 175.328 -0.200 0.000 1.068 310 H CA -0.255 55.383 56.048 -0.684 0.000 1.426 310 H CB 1.377 30.663 29.762 -0.794 0.000 1.410 310 H HN 0.477 nan 8.280 nan 0.000 0.597 311 P HA -0.090 nan 4.420 nan 0.000 0.223 311 P C 0.961 178.283 177.300 0.036 0.000 1.151 311 P CA 1.608 64.630 63.100 -0.131 0.000 0.787 311 P CB 0.388 31.967 31.700 -0.202 0.000 0.788 312 T N -6.005 108.678 114.554 0.216 0.000 2.980 312 T HA 0.172 4.526 4.350 0.007 0.000 0.252 312 T C 0.678 175.489 174.700 0.184 0.000 0.962 312 T CA -0.156 62.061 62.100 0.195 0.000 0.932 312 T CB 0.160 69.121 68.868 0.154 0.000 1.188 312 T HN -0.127 nan 8.240 nan 0.000 0.500 313 E N 2.406 122.745 120.200 0.232 0.000 2.227 313 E HA 0.395 4.750 4.350 0.007 0.000 0.268 313 E C -0.658 175.983 176.600 0.068 0.000 0.990 313 E CA -0.740 55.662 56.400 0.002 0.000 0.856 313 E CB 0.745 30.295 29.700 -0.250 0.000 1.159 313 E HN 0.212 nan 8.360 nan 0.000 0.401 314 N N 1.829 120.576 118.700 0.079 0.000 2.971 314 N HA 0.181 4.926 4.740 0.007 0.000 0.294 314 N C -0.431 175.247 175.510 0.280 0.000 1.210 314 N CA 0.320 53.480 53.050 0.184 0.000 1.157 314 N CB -0.228 38.300 38.487 0.069 0.000 1.450 314 N HN 0.294 nan 8.380 nan 0.000 0.527 315 I N 1.298 122.048 120.570 0.300 0.000 2.582 315 I HA 0.442 4.616 4.170 0.007 0.000 0.292 315 I C -0.182 176.166 176.117 0.385 0.000 1.066 315 I CA -0.723 60.783 61.300 0.342 0.000 1.053 315 I CB 2.122 40.166 38.000 0.074 0.000 1.241 315 I HN -0.053 nan 8.210 nan 0.000 0.421 316 I N 4.543 125.376 120.570 0.438 0.000 2.530 316 I HA 0.646 4.821 4.170 0.007 0.000 0.297 316 I C -0.079 176.363 176.117 0.542 0.000 1.011 316 I CA -0.588 60.922 61.300 0.350 0.000 1.107 316 I CB 2.080 40.025 38.000 -0.091 0.000 1.285 316 I HN 0.592 nan 8.210 nan 0.000 0.436 317 A N 4.276 127.377 122.820 0.469 0.000 2.330 317 A HA 0.822 5.146 4.320 0.007 0.000 0.327 317 A C -0.376 177.329 177.584 0.202 0.000 1.155 317 A CA -0.419 51.771 52.037 0.256 0.000 0.803 317 A CB 1.107 20.035 19.000 -0.120 0.000 1.208 317 A HN 0.711 nan 8.150 nan 0.000 0.477 318 S N 0.528 116.399 115.700 0.285 0.000 2.570 318 S HA 0.912 5.386 4.470 0.007 0.000 0.286 318 S C -0.503 174.187 174.600 0.150 0.000 1.099 318 S CA -0.124 58.226 58.200 0.250 0.000 0.913 318 S CB 1.870 65.365 63.200 0.491 0.000 1.085 318 S HN 2.120 nan 8.310 nan 0.000 0.480 319 A N 0.696 123.468 122.820 -0.081 0.000 2.515 319 A HA 0.982 5.306 4.320 0.007 0.000 0.298 319 A C -0.427 176.958 177.584 -0.332 0.000 1.059 319 A CA -0.544 51.394 52.037 -0.165 0.000 0.698 319 A CB 1.338 20.269 19.000 -0.115 0.000 1.289 319 A HN 1.818 nan 8.150 nan 0.000 0.404 320 A N 1.015 123.647 122.820 -0.313 0.000 2.435 320 A HA 0.847 5.172 4.320 0.007 0.000 0.296 320 A C -0.308 177.178 177.584 -0.164 0.000 1.147 320 A CA -0.645 51.212 52.037 -0.300 0.000 0.775 320 A CB 0.598 19.395 19.000 -0.338 0.000 1.340 320 A HN 0.877 nan 8.150 nan 0.000 0.427 321 L N 0.055 121.180 121.223 -0.163 0.000 2.682 321 L HA 0.238 4.582 4.340 0.007 0.000 0.209 321 L C 2.088 178.916 176.870 -0.069 0.000 1.195 321 L CA -0.352 54.406 54.840 -0.136 0.000 0.869 321 L CB 0.196 42.132 42.059 -0.204 0.000 1.599 321 L HN 1.019 nan 8.230 nan 0.000 0.518 322 E N 0.076 120.247 120.200 -0.048 0.000 2.418 322 E HA -0.215 4.139 4.350 0.007 0.000 0.197 322 E C 1.056 177.655 176.600 -0.002 0.000 1.026 322 E CA 0.901 57.290 56.400 -0.018 0.000 0.862 322 E CB -0.548 29.146 29.700 -0.010 0.000 0.799 322 E HN 0.683 nan 8.360 nan 0.000 0.518 323 N N 0.523 119.222 118.700 -0.002 0.000 2.512 323 N HA -0.133 4.611 4.740 0.007 0.000 0.183 323 N C 1.037 176.559 175.510 0.020 0.000 1.073 323 N CA 1.110 54.167 53.050 0.011 0.000 0.911 323 N CB 0.196 38.692 38.487 0.014 0.000 0.964 323 N HN 0.232 nan 8.380 nan 0.000 0.447 324 D N -0.056 120.357 120.400 0.022 0.000 3.194 324 D HA 0.042 4.686 4.640 0.007 0.000 0.290 324 D C 0.217 176.544 176.300 0.046 0.000 1.280 324 D CA 0.659 54.689 54.000 0.050 0.000 1.058 324 D CB 0.379 41.232 40.800 0.088 0.000 1.241 324 D HN -0.025 nan 8.370 nan 0.000 0.421 325 K N 0.262 120.679 120.400 0.029 0.000 3.407 325 K HA -0.138 4.186 4.320 0.007 0.000 0.312 325 K C -0.081 176.557 176.600 0.064 0.000 1.302 325 K CA 1.061 57.371 56.287 0.038 0.000 0.931 325 K CB -2.302 30.228 32.500 0.050 0.000 1.257 325 K HN 0.493 nan 8.250 nan 0.000 0.454 326 T N -1.596 112.999 114.554 0.068 0.000 2.950 326 T HA 0.766 5.120 4.350 0.007 0.000 0.288 326 T C 0.102 174.847 174.700 0.074 0.000 1.035 326 T CA -1.041 61.089 62.100 0.049 0.000 1.028 326 T CB 1.959 70.840 68.868 0.022 0.000 1.109 326 T HN 0.151 nan 8.240 nan 0.000 0.514 327 I N 1.044 121.581 120.570 -0.054 0.000 2.441 327 I HA 0.484 4.658 4.170 0.007 0.000 0.295 327 I C 0.099 176.158 176.117 -0.098 0.000 0.994 327 I CA -0.838 60.418 61.300 -0.072 0.000 1.144 327 I CB 1.913 39.722 38.000 -0.318 0.000 1.314 327 I HN 0.545 nan 8.210 nan 0.000 0.445 328 K N 6.156 126.553 120.400 -0.005 0.000 2.259 328 K HA 0.689 5.013 4.320 0.007 0.000 0.252 328 K C -1.352 175.118 176.600 -0.216 0.000 0.936 328 K CA -0.671 55.460 56.287 -0.260 0.000 0.810 328 K CB 2.338 34.499 32.500 -0.564 0.000 1.143 328 K HN 0.417 nan 8.250 nan 0.000 0.427 329 L N 2.728 123.786 121.223 -0.276 0.000 2.307 329 L HA 0.524 4.868 4.340 0.007 0.000 0.284 329 L C -1.285 175.501 176.870 -0.141 0.000 1.023 329 L CA -0.723 54.117 54.840 -0.001 0.000 0.810 329 L CB 0.785 42.986 42.059 0.236 0.000 1.231 329 L HN 0.527 nan 8.230 nan 0.000 0.423 330 W N 2.870 124.280 121.300 0.184 0.000 2.844 330 W HA 0.662 5.325 4.660 0.006 0.000 0.340 330 W C -0.402 176.312 176.519 0.325 0.000 1.093 330 W CA -0.809 56.655 57.345 0.199 0.000 1.212 330 W CB 1.637 31.202 29.460 0.174 0.000 1.422 330 W HN 0.157 nan 8.180 nan 0.000 0.515 331 K N 1.444 122.118 120.400 0.456 0.000 2.427 331 K HA 0.738 5.062 4.320 0.007 0.000 0.252 331 K C -1.008 175.558 176.600 -0.056 0.000 0.931 331 K CA -0.452 55.972 56.287 0.228 0.000 0.793 331 K CB 2.170 34.736 32.500 0.111 0.000 1.211 331 K HN 0.331 nan 8.250 nan 0.000 0.426 332 S N 1.907 117.367 115.700 -0.400 0.000 2.600 332 S HA 0.375 4.849 4.470 0.007 0.000 0.300 332 S C -0.248 174.192 174.600 -0.266 0.000 1.087 332 S CA -0.684 57.166 58.200 -0.583 0.000 0.965 332 S CB 1.063 63.437 63.200 -1.376 0.000 1.089 332 S HN 0.688 nan 8.310 nan 0.000 0.496 333 D N 0.820 121.113 120.400 -0.179 0.000 2.323 333 D HA 0.119 4.763 4.640 0.007 0.000 0.209 333 D C 0.885 177.161 176.300 -0.041 0.000 0.973 333 D CA 0.760 54.710 54.000 -0.084 0.000 0.874 333 D CB -0.064 40.702 40.800 -0.057 0.000 0.930 333 D HN 0.627 nan 8.370 nan 0.000 0.521 334 C N 0.000 119.281 119.300 -0.032 0.000 2.653 334 C HA 0.000 4.464 4.460 0.007 0.000 0.325 334 C CA 0.000 59.071 59.018 0.088 0.000 1.963 334 C CB 0.000 27.816 27.740 0.126 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568