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 2o9k_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 0.000 176.274 176.094 0.300 0.000 1.182 31 V CA 0.000 62.428 62.300 0.213 0.000 1.235 31 V CB 0.000 31.959 31.823 0.227 0.000 1.184 32 K N 7.146 127.648 120.400 0.171 0.000 2.469 32 K HA 0.680 5.001 4.320 0.001 0.000 0.254 32 K C -2.772 173.784 176.600 -0.074 0.000 0.939 32 K CA -1.732 54.536 56.287 -0.033 0.000 0.812 32 K CB 2.942 35.384 32.500 -0.097 0.000 1.301 32 K HN 0.489 nan 8.250 nan 0.000 0.433 33 P HA 0.105 nan 4.420 nan 0.000 0.274 33 P C -0.877 176.329 177.300 -0.157 0.000 1.256 33 P CA -0.360 62.632 63.100 -0.180 0.000 0.795 33 P CB 0.424 31.956 31.700 -0.281 0.000 1.038 34 N N -0.632 117.968 118.700 -0.167 0.000 2.642 34 N HA 0.073 4.813 4.740 0.001 0.000 0.308 34 N C -0.955 174.484 175.510 -0.119 0.000 1.914 34 N CA -0.629 52.349 53.050 -0.120 0.000 0.893 34 N CB -1.030 37.404 38.487 -0.089 0.000 1.322 34 N HN 0.196 nan 8.380 nan 0.000 0.490 35 Y N 1.399 121.654 120.300 -0.074 0.000 2.805 35 Y HA 0.240 4.790 4.550 0.001 0.000 0.331 35 Y C 1.059 177.020 175.900 0.101 0.000 1.241 35 Y CA 0.485 58.588 58.100 0.006 0.000 1.546 35 Y CB 0.446 38.852 38.460 -0.090 0.000 1.248 35 Y HN 0.455 nan 8.280 nan 0.000 0.559 36 A N 3.838 126.847 122.820 0.315 0.000 2.435 36 A HA 0.601 4.922 4.320 0.001 0.000 0.304 36 A C -1.508 176.251 177.584 0.292 0.000 1.064 36 A CA -0.954 51.250 52.037 0.278 0.000 0.727 36 A CB 1.141 20.189 19.000 0.080 0.000 1.284 36 A HN 0.638 nan 8.150 nan 0.000 0.415 37 L N 1.525 122.805 121.223 0.095 0.000 2.462 37 L HA 0.270 4.611 4.340 0.001 0.000 0.272 37 L C 0.856 177.517 176.870 -0.349 0.000 1.166 37 L CA 0.690 55.287 54.840 -0.405 0.000 0.880 37 L CB 0.173 41.874 42.059 -0.596 0.000 1.142 37 L HN 0.747 nan 8.230 nan 0.000 0.473 38 K N 4.584 124.727 120.400 -0.429 0.000 2.240 38 K HA 0.294 4.614 4.320 0.001 0.000 0.202 38 K C -0.386 175.615 176.600 -0.999 0.000 1.053 38 K CA 0.836 56.738 56.287 -0.642 0.000 0.973 38 K CB 0.270 32.472 32.500 -0.497 0.000 0.924 38 K HN 0.432 nan 8.250 nan 0.000 0.477 39 F N 0.009 119.826 119.950 -0.222 0.000 2.631 39 F HA 0.318 4.845 4.527 0.001 0.000 0.308 39 F C -0.448 175.181 175.800 -0.285 0.000 1.097 39 F CA -0.875 57.010 58.000 -0.192 0.000 0.952 39 F CB 2.057 40.992 39.000 -0.107 0.000 1.307 39 F HN -0.384 nan 8.300 nan 0.000 0.450 40 T N 3.573 118.112 114.554 -0.025 0.000 2.812 40 T HA 0.646 4.996 4.350 0.001 0.000 0.282 40 T C -0.793 173.846 174.700 -0.103 0.000 0.990 40 T CA -0.572 61.450 62.100 -0.129 0.000 0.960 40 T CB 0.801 69.580 68.868 -0.148 0.000 0.948 40 T HN 0.344 nan 8.240 nan 0.000 0.438 41 L N 2.863 123.949 121.223 -0.229 0.000 2.298 41 L HA 0.780 5.120 4.340 0.001 0.000 0.284 41 L C 0.211 176.911 176.870 -0.283 0.000 1.013 41 L CA -1.034 53.567 54.840 -0.398 0.000 0.824 41 L CB 1.093 42.521 42.059 -1.053 0.000 1.221 41 L HN 0.651 nan 8.230 nan 0.000 0.418 42 A N 1.832 124.621 122.820 -0.052 0.000 2.337 42 A HA 0.896 5.216 4.320 0.001 0.000 0.329 42 A C 0.675 178.348 177.584 0.148 0.000 1.146 42 A CA 0.369 52.427 52.037 0.035 0.000 0.800 42 A CB 1.593 20.604 19.000 0.017 0.000 1.220 42 A HN 0.911 nan 8.150 nan 0.000 0.472 43 G N 0.094 108.956 108.800 0.103 0.000 3.724 43 G HA2 0.000 3.961 3.960 0.001 0.000 0.212 43 G HA3 0.000 3.961 3.960 0.001 0.000 0.212 43 G C 0.160 175.037 174.900 -0.039 0.000 0.928 43 G CA -0.366 44.732 45.100 -0.003 0.000 0.879 43 G HN 0.757 nan 8.290 nan 0.000 0.424 44 H N 1.520 120.661 119.070 0.117 0.000 2.790 44 H HA 0.337 4.893 4.556 0.000 0.000 0.358 44 H C 1.541 176.882 175.328 0.022 0.000 1.103 44 H CA 1.427 57.515 56.048 0.066 0.000 1.426 44 H CB 1.593 31.402 29.762 0.078 0.000 1.424 44 H HN 0.309 nan 8.280 nan 0.000 0.599 45 T N -0.576 114.067 114.554 0.149 0.000 3.044 45 T HA 0.281 4.631 4.350 0.001 0.000 0.260 45 T C 0.586 175.315 174.700 0.048 0.000 1.019 45 T CA -0.159 61.981 62.100 0.067 0.000 0.921 45 T CB 0.892 69.781 68.868 0.034 0.000 1.053 45 T HN 0.347 nan 8.240 nan 0.000 0.533 46 K N 0.197 120.628 120.400 0.051 0.000 2.430 46 K HA 0.749 5.069 4.320 0.001 0.000 0.268 46 K C -0.728 175.862 176.600 -0.017 0.000 1.043 46 K CA -1.103 55.189 56.287 0.008 0.000 0.899 46 K CB 1.894 34.388 32.500 -0.010 0.000 1.472 46 K HN 0.122 nan 8.250 nan 0.000 0.451 47 A N 1.081 123.874 122.820 -0.045 0.000 2.587 47 A HA 0.112 4.433 4.320 0.001 0.000 0.235 47 A C 0.083 177.587 177.584 -0.134 0.000 1.044 47 A CA 0.036 52.025 52.037 -0.079 0.000 0.754 47 A CB -0.274 18.675 19.000 -0.085 0.000 0.968 47 A HN 0.325 nan 8.150 nan 0.000 0.509 48 V N 3.259 123.083 119.914 -0.150 0.000 2.649 48 V HA 0.266 4.386 4.120 0.001 0.000 0.292 48 V C 1.423 177.417 176.094 -0.167 0.000 1.055 48 V CA 0.652 62.818 62.300 -0.225 0.000 1.023 48 V CB 1.254 32.981 31.823 -0.160 0.000 0.992 48 V HN 1.209 nan 8.190 nan 0.000 0.480 49 S N 1.621 117.222 115.700 -0.166 0.000 2.499 49 S HA 0.211 4.681 4.470 0.001 0.000 0.225 49 S C 0.688 175.290 174.600 0.005 0.000 1.050 49 S CA 0.367 58.517 58.200 -0.082 0.000 0.928 49 S CB 0.480 63.614 63.200 -0.110 0.000 0.803 49 S HN 0.768 nan 8.310 nan 0.000 0.506 50 S N 0.430 116.076 115.700 -0.090 0.000 2.548 50 S HA 0.568 5.038 4.470 0.001 0.000 0.278 50 S C -1.350 173.116 174.600 -0.224 0.000 1.150 50 S CA -0.377 57.695 58.200 -0.214 0.000 0.907 50 S CB 1.470 64.565 63.200 -0.175 0.000 1.108 50 S HN 1.027 nan 8.310 nan 0.000 0.459 51 V N 2.052 121.783 119.914 -0.305 0.000 2.680 51 V HA 0.896 5.016 4.120 0.001 0.000 0.309 51 V C -1.271 174.693 176.094 -0.216 0.000 1.052 51 V CA -0.739 61.438 62.300 -0.205 0.000 0.908 51 V CB 1.910 33.618 31.823 -0.192 0.000 1.001 51 V HN 0.756 nan 8.190 nan 0.000 0.431 52 K N 3.615 123.971 120.400 -0.074 0.000 2.513 52 K HA 0.541 4.862 4.320 0.001 0.000 0.251 52 K C -1.458 175.253 176.600 0.185 0.000 0.939 52 K CA -0.253 56.094 56.287 0.101 0.000 0.793 52 K CB 2.356 35.038 32.500 0.303 0.000 1.241 52 K HN 0.698 nan 8.250 nan 0.000 0.431 53 F N 1.512 121.569 119.950 0.178 0.000 2.429 53 F HA 0.089 4.616 4.527 0.000 0.000 0.348 53 F C 1.558 177.115 175.800 -0.405 0.000 1.109 53 F CA 0.058 58.045 58.000 -0.023 0.000 1.232 53 F CB 0.761 39.680 39.000 -0.134 0.000 1.157 53 F HN 0.419 nan 8.300 nan 0.000 0.564 54 S N 2.864 118.120 115.700 -0.741 0.000 2.568 54 S HA 0.109 4.579 4.470 0.001 0.000 0.282 54 S C -1.982 172.274 174.600 -0.573 0.000 1.338 54 S CA -1.020 56.284 58.200 -1.494 0.000 1.045 54 S CB 0.894 63.156 63.200 -1.563 0.000 0.873 54 S HN 0.407 nan 8.310 nan 0.000 0.516 55 P HA -0.120 nan 4.420 nan 0.000 0.219 55 P C 1.016 178.213 177.300 -0.172 0.000 1.146 55 P CA 1.134 64.131 63.100 -0.172 0.000 0.808 55 P CB -0.183 31.475 31.700 -0.071 0.000 0.779 56 N N -0.938 117.644 118.700 -0.196 0.000 2.461 56 N HA 0.022 4.763 4.740 0.001 0.000 0.188 56 N C 1.316 176.748 175.510 -0.130 0.000 1.134 56 N CA 0.910 53.882 53.050 -0.130 0.000 0.878 56 N CB -1.148 37.282 38.487 -0.095 0.000 0.972 56 N HN 0.167 nan 8.380 nan 0.000 0.456 57 G N 0.545 109.203 108.800 -0.236 0.000 2.184 57 G HA2 -0.418 3.543 3.960 0.001 0.000 0.264 57 G HA3 -0.418 3.543 3.960 0.001 0.000 0.264 57 G C 0.694 175.542 174.900 -0.087 0.000 0.975 57 G CA 0.611 45.561 45.100 -0.250 0.000 0.642 57 G HN 0.559 nan 8.290 nan 0.000 0.536 58 E N -1.121 118.946 120.200 -0.222 0.000 2.107 58 E HA 0.075 4.425 4.350 0.001 0.000 0.191 58 E C 0.689 176.931 176.600 -0.597 0.000 0.982 58 E CA 0.369 56.494 56.400 -0.459 0.000 0.809 58 E CB 0.121 29.393 29.700 -0.713 0.000 0.756 58 E HN 0.680 nan 8.360 nan 0.000 0.459 59 W N -0.018 121.226 121.300 -0.095 0.000 2.864 59 W HA 0.475 5.135 4.660 0.000 0.000 0.343 59 W C -1.078 175.515 176.519 0.122 0.000 1.109 59 W CA -1.220 56.138 57.345 0.021 0.000 1.192 59 W CB 1.229 30.724 29.460 0.059 0.000 1.426 59 W HN -0.123 nan 8.180 nan 0.000 0.529 60 L N 2.649 124.179 121.223 0.512 0.000 2.322 60 L HA 0.842 5.182 4.340 0.001 0.000 0.281 60 L C -0.346 176.830 176.870 0.511 0.000 1.014 60 L CA -0.479 54.539 54.840 0.297 0.000 0.815 60 L CB 1.149 43.211 42.059 0.005 0.000 1.247 60 L HN 0.474 nan 8.230 nan 0.000 0.421 61 A N 3.184 126.298 122.820 0.489 0.000 2.324 61 A HA 0.833 5.154 4.320 0.001 0.000 0.330 61 A C -0.569 177.132 177.584 0.195 0.000 1.165 61 A CA -0.131 52.072 52.037 0.277 0.000 0.813 61 A CB 0.982 19.952 19.000 -0.050 0.000 1.197 61 A HN 0.802 nan 8.150 nan 0.000 0.484 62 S N 0.952 116.804 115.700 0.253 0.000 2.542 62 S HA 0.842 5.312 4.470 0.001 0.000 0.293 62 S C -0.300 174.380 174.600 0.134 0.000 1.089 62 S CA -0.046 58.283 58.200 0.217 0.000 0.961 62 S CB 1.567 65.027 63.200 0.433 0.000 1.062 62 S HN 1.671 nan 8.310 nan 0.000 0.483 63 S N 0.688 116.364 115.700 -0.040 0.000 2.600 63 S HA 0.895 5.365 4.470 0.001 0.000 0.300 63 S C -0.515 173.902 174.600 -0.305 0.000 1.087 63 S CA -0.677 57.450 58.200 -0.122 0.000 0.965 63 S CB 1.586 64.727 63.200 -0.099 0.000 1.089 63 S HN 1.336 nan 8.310 nan 0.000 0.496 64 S N -0.350 115.168 115.700 -0.303 0.000 2.570 64 S HA 0.640 5.110 4.470 0.001 0.000 0.270 64 S C 0.772 175.264 174.600 -0.179 0.000 1.149 64 S CA -0.186 57.804 58.200 -0.349 0.000 0.837 64 S CB 1.015 63.817 63.200 -0.662 0.000 1.124 64 S HN 1.596 nan 8.310 nan 0.000 0.465 65 A N 1.676 124.407 122.820 -0.148 0.000 2.131 65 A HA -0.084 4.236 4.320 0.001 0.000 0.220 65 A C 1.382 178.929 177.584 -0.062 0.000 1.158 65 A CA 2.155 54.130 52.037 -0.102 0.000 0.665 65 A CB -0.959 17.990 19.000 -0.085 0.000 0.795 65 A HN 0.936 nan 8.150 nan 0.000 0.460 66 D N -1.462 118.914 120.400 -0.039 0.000 2.363 66 D HA -0.057 4.584 4.640 0.001 0.000 0.226 66 D C 0.647 176.962 176.300 0.024 0.000 1.020 66 D CA 0.665 54.673 54.000 0.014 0.000 0.892 66 D CB -0.406 40.437 40.800 0.072 0.000 0.900 66 D HN 0.530 nan 8.370 nan 0.000 0.531 67 K N -1.594 118.808 120.400 0.004 0.000 3.509 67 K HA -0.138 4.182 4.320 0.001 0.000 0.302 67 K C -0.367 176.262 176.600 0.048 0.000 1.355 67 K CA 0.551 56.858 56.287 0.032 0.000 0.953 67 K CB -1.842 30.689 32.500 0.052 0.000 1.321 67 K HN 0.288 nan 8.250 nan 0.000 0.461 68 L N 1.283 122.534 121.223 0.046 0.000 2.334 68 L HA 0.607 4.947 4.340 0.001 0.000 0.273 68 L C 0.262 177.163 176.870 0.052 0.000 1.013 68 L CA -1.189 53.672 54.840 0.035 0.000 0.816 68 L CB 1.508 43.613 42.059 0.077 0.000 1.278 68 L HN -0.024 nan 8.230 nan 0.000 0.431 69 I N 1.915 122.422 120.570 -0.106 0.000 2.412 69 I HA 0.383 4.553 4.170 0.001 0.000 0.296 69 I C -0.296 175.736 176.117 -0.141 0.000 0.987 69 I CA -0.493 60.726 61.300 -0.134 0.000 1.180 69 I CB 1.555 39.314 38.000 -0.401 0.000 1.340 69 I HN 0.496 nan 8.210 nan 0.000 0.455 70 K N 6.142 126.521 120.400 -0.035 0.000 2.371 70 K HA 0.648 4.969 4.320 0.001 0.000 0.251 70 K C -1.259 175.114 176.600 -0.378 0.000 0.934 70 K CA -0.833 55.294 56.287 -0.266 0.000 0.798 70 K CB 2.608 34.925 32.500 -0.304 0.000 1.204 70 K HN 0.334 nan 8.250 nan 0.000 0.427 71 I N 1.795 121.941 120.570 -0.706 0.000 2.441 71 I HA 0.427 4.598 4.170 0.001 0.000 0.295 71 I C -1.010 174.699 176.117 -0.681 0.000 0.994 71 I CA -0.785 60.196 61.300 -0.532 0.000 1.144 71 I CB 0.945 38.564 38.000 -0.635 0.000 1.314 71 I HN 0.600 nan 8.210 nan 0.000 0.445 72 W N 2.710 124.030 121.300 0.033 0.000 3.022 72 W HA 0.630 5.290 4.660 0.001 0.000 0.335 72 W C 0.402 177.138 176.519 0.362 0.000 1.133 72 W CA -0.965 56.455 57.345 0.126 0.000 1.219 72 W CB 1.458 30.974 29.460 0.094 0.000 1.409 72 W HN 0.658 nan 8.180 nan 0.000 0.507 73 G N 0.754 109.855 108.800 0.501 0.000 2.365 73 G HA2 0.387 4.348 3.960 0.001 0.000 0.249 73 G HA3 0.387 4.348 3.960 0.001 0.000 0.249 73 G C 0.767 175.730 174.900 0.105 0.000 1.288 73 G CA 0.134 45.385 45.100 0.252 0.000 0.887 73 G HN 0.822 nan 8.290 nan 0.000 0.524 74 A N 2.427 125.201 122.820 -0.075 0.000 2.067 74 A HA 0.053 4.373 4.320 0.001 0.000 0.219 74 A C 1.586 179.027 177.584 -0.237 0.000 1.158 74 A CA 1.137 53.098 52.037 -0.127 0.000 0.661 74 A CB -0.175 18.662 19.000 -0.271 0.000 0.801 74 A HN 0.736 nan 8.150 nan 0.000 0.452 75 Y N -0.462 119.886 120.300 0.080 0.000 2.558 75 Y HA 0.107 4.657 4.550 0.001 0.000 0.273 75 Y C 1.397 177.350 175.900 0.088 0.000 1.100 75 Y CA 0.271 58.416 58.100 0.074 0.000 1.276 75 Y CB 0.159 38.620 38.460 0.001 0.000 1.196 75 Y HN 0.492 nan 8.280 nan 0.000 0.527 76 D N -1.908 118.498 120.400 0.010 0.000 2.433 76 D HA 0.204 4.844 4.640 0.001 0.000 0.211 76 D C 1.786 177.493 176.300 -0.988 0.000 1.114 76 D CA 0.513 54.319 54.000 -0.324 0.000 0.837 76 D CB -0.013 40.737 40.800 -0.083 0.000 0.984 76 D HN 0.224 nan 8.370 nan 0.000 0.505 77 G N 1.136 109.548 108.800 -0.646 0.000 2.180 77 G HA2 -0.398 3.563 3.960 0.001 0.000 0.263 77 G HA3 -0.398 3.563 3.960 0.001 0.000 0.263 77 G C 0.229 175.092 174.900 -0.062 0.000 0.989 77 G CA 0.547 45.375 45.100 -0.454 0.000 0.692 77 G HN 0.625 nan 8.290 nan 0.000 0.526 78 K N 0.052 120.449 120.400 -0.005 0.000 2.379 78 K HA 0.423 4.743 4.320 0.001 0.000 0.284 78 K C 0.408 177.163 176.600 0.258 0.000 1.044 78 K CA -0.962 55.400 56.287 0.126 0.000 0.974 78 K CB 0.028 32.571 32.500 0.070 0.000 0.962 78 K HN 0.141 nan 8.250 nan 0.000 0.474 79 F N 4.073 124.110 119.950 0.145 0.000 2.578 79 F HA -0.011 4.517 4.527 0.001 0.000 0.381 79 F C 0.966 176.664 175.800 -0.170 0.000 1.069 79 F CA 0.320 58.238 58.000 -0.136 0.000 1.231 79 F CB 0.979 39.820 39.000 -0.266 0.000 1.086 79 F HN 0.788 nan 8.300 nan 0.000 0.564 80 E N 4.583 124.069 120.200 -1.191 0.000 2.134 80 E HA 0.176 4.527 4.350 0.001 0.000 0.194 80 E C -0.627 175.238 176.600 -1.225 0.000 0.937 80 E CA 0.854 56.720 56.400 -0.890 0.000 0.874 80 E CB 0.193 29.510 29.700 -0.639 0.000 0.853 80 E HN 0.663 nan 8.360 nan 0.000 0.471 81 K N -1.772 117.709 120.400 -1.531 0.000 2.607 81 K HA 0.466 4.787 4.320 0.001 0.000 0.287 81 K C -1.388 174.805 176.600 -0.679 0.000 0.996 81 K CA -0.838 54.871 56.287 -0.964 0.000 0.876 81 K CB 1.439 33.614 32.500 -0.542 0.000 1.496 81 K HN -0.107 nan 8.250 nan 0.000 0.415 82 T N 1.642 116.067 114.554 -0.214 0.000 2.824 82 T HA 0.518 4.869 4.350 0.001 0.000 0.280 82 T C -0.362 174.189 174.700 -0.248 0.000 0.995 82 T CA -0.627 61.380 62.100 -0.157 0.000 1.009 82 T CB 0.475 69.326 68.868 -0.028 0.000 0.955 82 T HN 0.402 nan 8.240 nan 0.000 0.452 83 I N 3.237 123.600 120.570 -0.345 0.000 2.389 83 I HA 0.459 4.630 4.170 0.001 0.000 0.288 83 I C 0.212 176.013 176.117 -0.528 0.000 0.999 83 I CA -0.475 60.522 61.300 -0.504 0.000 1.129 83 I CB 1.580 39.115 38.000 -0.775 0.000 1.288 83 I HN 0.691 nan 8.210 nan 0.000 0.444 84 S N 3.109 118.583 115.700 -0.376 0.000 2.632 84 S HA 0.941 5.411 4.470 0.001 0.000 0.289 84 S C 0.104 174.729 174.600 0.042 0.000 1.115 84 S CA 0.023 58.121 58.200 -0.169 0.000 0.889 84 S CB 2.437 65.597 63.200 -0.067 0.000 1.116 84 S HN 0.960 nan 8.310 nan 0.000 0.486 85 G N -0.008 108.886 108.800 0.157 0.000 3.617 85 G HA2 0.014 3.974 3.960 0.001 0.000 0.217 85 G HA3 0.014 3.974 3.960 0.001 0.000 0.217 85 G C -0.156 174.832 174.900 0.146 0.000 0.967 85 G CA -0.566 44.670 45.100 0.227 0.000 0.878 85 G HN 0.777 nan 8.290 nan 0.000 0.439 86 H N 1.245 120.460 119.070 0.242 0.000 2.948 86 H HA 0.240 4.796 4.556 0.000 0.000 0.351 86 H C 0.948 176.324 175.328 0.079 0.000 1.079 86 H CA 0.841 56.977 56.048 0.146 0.000 1.407 86 H CB 1.255 31.101 29.762 0.139 0.000 1.373 86 H HN 0.285 nan 8.280 nan 0.000 0.605 87 K N 1.964 122.488 120.400 0.207 0.000 2.361 87 K HA 0.235 4.555 4.320 0.001 0.000 0.194 87 K C 0.251 176.903 176.600 0.088 0.000 1.032 87 K CA 0.355 56.712 56.287 0.115 0.000 1.048 87 K CB 0.756 33.308 32.500 0.087 0.000 0.842 87 K HN 0.303 nan 8.250 nan 0.000 0.526 88 L N -1.334 119.942 121.223 0.089 0.000 2.301 88 L HA 0.423 4.764 4.340 0.001 0.000 0.249 88 L C 0.391 177.247 176.870 -0.023 0.000 1.069 88 L CA -1.443 53.411 54.840 0.023 0.000 0.865 88 L CB 1.151 43.216 42.059 0.010 0.000 1.467 88 L HN -0.055 nan 8.230 nan 0.000 0.419 89 G N 0.331 109.084 108.800 -0.077 0.000 2.630 89 G HA2 0.387 4.347 3.960 0.001 0.000 0.236 89 G HA3 0.387 4.347 3.960 0.001 0.000 0.236 89 G C -0.597 174.199 174.900 -0.173 0.000 1.248 89 G CA -0.208 44.824 45.100 -0.114 0.000 0.844 89 G HN 0.350 nan 8.290 nan 0.000 0.588 90 I N 0.452 120.916 120.570 -0.176 0.000 2.404 90 I HA 0.178 4.349 4.170 0.001 0.000 0.293 90 I C 0.756 176.758 176.117 -0.192 0.000 0.992 90 I CA -0.496 60.674 61.300 -0.217 0.000 1.149 90 I CB 2.213 40.110 38.000 -0.173 0.000 1.315 90 I HN 0.456 nan 8.210 nan 0.000 0.446 91 S N 2.341 117.915 115.700 -0.211 0.000 2.503 91 S HA 0.116 4.586 4.470 0.001 0.000 0.215 91 S C -0.022 174.493 174.600 -0.143 0.000 1.003 91 S CA 0.232 58.272 58.200 -0.266 0.000 0.910 91 S CB 0.017 62.901 63.200 -0.526 0.000 0.790 91 S HN 0.723 nan 8.310 nan 0.000 0.514 92 D N -0.676 119.684 120.400 -0.066 0.000 2.648 92 D HA 0.509 5.149 4.640 0.001 0.000 0.244 92 D C -1.727 174.592 176.300 0.033 0.000 1.244 92 D CA -0.263 53.771 54.000 0.056 0.000 0.772 92 D CB 2.126 43.015 40.800 0.148 0.000 1.379 92 D HN -0.070 nan 8.370 nan 0.000 0.428 93 V N 0.491 120.430 119.914 0.042 0.000 3.049 93 V HA 0.975 5.095 4.120 0.001 0.000 0.309 93 V C -1.494 174.647 176.094 0.077 0.000 1.148 93 V CA -0.117 62.196 62.300 0.022 0.000 0.990 93 V CB 1.794 33.573 31.823 -0.073 0.000 1.039 93 V HN 0.876 nan 8.190 nan 0.000 0.430 94 A N 3.931 126.820 122.820 0.114 0.000 2.574 94 A HA 0.821 5.142 4.320 0.001 0.000 0.297 94 A C -2.046 175.743 177.584 0.341 0.000 1.062 94 A CA -0.571 51.636 52.037 0.284 0.000 0.686 94 A CB 1.264 20.497 19.000 0.388 0.000 1.285 94 A HN 0.832 nan 8.150 nan 0.000 0.403 95 W N 1.565 123.066 121.300 0.336 0.000 2.438 95 W HA 0.535 5.195 4.660 -0.000 0.000 0.324 95 W C 1.009 177.426 176.519 -0.171 0.000 1.119 95 W CA 0.205 57.640 57.345 0.151 0.000 1.221 95 W CB 1.802 31.321 29.460 0.099 0.000 1.253 95 W HN 0.861 nan 8.180 nan 0.000 0.555 96 S N 0.498 115.882 115.700 -0.527 0.000 2.589 96 S HA 0.067 4.537 4.470 0.001 0.000 0.265 96 S C 0.994 175.457 174.600 -0.228 0.000 1.342 96 S CA -0.356 57.258 58.200 -0.977 0.000 1.005 96 S CB 1.289 63.920 63.200 -0.948 0.000 0.909 96 S HN 0.468 nan 8.310 nan 0.000 0.555 97 S N 1.114 116.708 115.700 -0.176 0.000 2.419 97 S HA -0.106 4.365 4.470 0.001 0.000 0.233 97 S C 1.354 175.934 174.600 -0.033 0.000 1.016 97 S CA 1.357 59.528 58.200 -0.049 0.000 0.974 97 S CB -0.598 62.584 63.200 -0.030 0.000 0.786 97 S HN 0.951 nan 8.310 nan 0.000 0.492 98 D N 0.084 120.461 120.400 -0.039 0.000 2.328 98 D HA 0.144 4.784 4.640 0.001 0.000 0.226 98 D C 0.489 176.810 176.300 0.036 0.000 1.066 98 D CA 0.399 54.397 54.000 -0.004 0.000 0.861 98 D CB -0.392 40.409 40.800 0.001 0.000 0.912 98 D HN 0.099 nan 8.370 nan 0.000 0.521 99 S N -1.084 114.657 115.700 0.068 0.000 3.127 99 S HA -0.273 4.197 4.470 0.001 0.000 0.281 99 S C 0.816 175.627 174.600 0.351 0.000 1.293 99 S CA 1.079 59.381 58.200 0.169 0.000 1.156 99 S CB -2.292 60.897 63.200 -0.019 0.000 1.389 99 S HN 0.647 nan 8.310 nan 0.000 0.672 100 N N -0.108 118.722 118.700 0.217 0.000 2.405 100 N HA 0.330 5.070 4.740 0.001 0.000 0.175 100 N C 0.139 175.744 175.510 0.158 0.000 1.051 100 N CA 0.512 53.672 53.050 0.183 0.000 0.899 100 N CB 0.297 38.845 38.487 0.102 0.000 1.000 100 N HN 0.396 nan 8.380 nan 0.000 0.451 101 L N 0.973 122.271 121.223 0.126 0.000 2.341 101 L HA 0.576 4.916 4.340 0.001 0.000 0.267 101 L C -0.912 176.012 176.870 0.089 0.000 1.009 101 L CA -0.783 54.118 54.840 0.101 0.000 0.819 101 L CB 2.255 44.375 42.059 0.102 0.000 1.323 101 L HN -0.095 nan 8.230 nan 0.000 0.425 102 L N 1.734 123.039 121.223 0.135 0.000 2.354 102 L HA 0.698 5.038 4.340 0.001 0.000 0.264 102 L C -0.874 176.222 176.870 0.377 0.000 1.008 102 L CA -0.870 54.046 54.840 0.127 0.000 0.819 102 L CB 2.714 44.651 42.059 -0.203 0.000 1.339 102 L HN 0.284 nan 8.230 nan 0.000 0.420 103 V N 1.397 121.513 119.914 0.337 0.000 2.680 103 V HA 0.763 4.884 4.120 0.001 0.000 0.309 103 V C -0.498 175.706 176.094 0.183 0.000 1.052 103 V CA -0.138 62.255 62.300 0.154 0.000 0.908 103 V CB 2.290 34.010 31.823 -0.171 0.000 1.001 103 V HN 0.890 nan 8.190 nan 0.000 0.431 104 S N 4.854 120.705 115.700 0.251 0.000 2.568 104 S HA 0.944 5.415 4.470 0.001 0.000 0.293 104 S C -0.567 174.114 174.600 0.136 0.000 1.089 104 S CA -0.338 58.007 58.200 0.242 0.000 0.945 104 S CB 1.948 65.427 63.200 0.466 0.000 1.077 104 S HN 1.670 nan 8.310 nan 0.000 0.485 105 A N 1.102 123.924 122.820 0.003 0.000 2.330 105 A HA 0.840 5.160 4.320 0.001 0.000 0.313 105 A C -0.212 177.260 177.584 -0.186 0.000 1.124 105 A CA -0.667 51.341 52.037 -0.049 0.000 0.774 105 A CB 1.356 20.364 19.000 0.013 0.000 1.198 105 A HN 1.022 nan 8.150 nan 0.000 0.465 106 S N 0.837 116.401 115.700 -0.226 0.000 2.599 106 S HA 0.455 4.925 4.470 0.001 0.000 0.294 106 S C -0.037 174.516 174.600 -0.079 0.000 1.094 106 S CA -0.503 57.512 58.200 -0.309 0.000 0.931 106 S CB 1.310 64.084 63.200 -0.710 0.000 1.093 106 S HN 0.567 nan 8.310 nan 0.000 0.488 107 D N 1.569 121.917 120.400 -0.086 0.000 2.309 107 D HA -0.068 4.573 4.640 0.001 0.000 0.212 107 D C 1.111 177.527 176.300 0.193 0.000 0.968 107 D CA 1.117 55.147 54.000 0.051 0.000 0.882 107 D CB -0.164 40.493 40.800 -0.239 0.000 0.918 107 D HN 0.764 nan 8.370 nan 0.000 0.503 108 D N 0.264 120.724 120.400 0.101 0.000 2.371 108 D HA -0.110 4.530 4.640 0.001 0.000 0.234 108 D C 0.381 176.760 176.300 0.131 0.000 1.049 108 D CA 0.205 54.282 54.000 0.129 0.000 0.907 108 D CB -0.163 40.726 40.800 0.149 0.000 0.891 108 D HN 0.094 nan 8.370 nan 0.000 0.531 109 K N -1.803 118.680 120.400 0.138 0.000 3.548 109 K HA -0.153 4.168 4.320 0.001 0.000 0.296 109 K C 0.098 176.795 176.600 0.163 0.000 1.324 109 K CA 1.289 57.662 56.287 0.144 0.000 0.976 109 K CB -2.555 30.014 32.500 0.116 0.000 1.294 109 K HN 0.555 nan 8.250 nan 0.000 0.464 110 T N -1.034 113.603 114.554 0.138 0.000 2.940 110 T HA 0.728 5.078 4.350 0.001 0.000 0.288 110 T C -0.092 174.665 174.700 0.095 0.000 1.033 110 T CA -1.101 61.058 62.100 0.097 0.000 1.033 110 T CB 1.885 70.796 68.868 0.071 0.000 1.079 110 T HN 0.083 nan 8.240 nan 0.000 0.496 111 L N 1.182 122.358 121.223 -0.079 0.000 2.334 111 L HA 0.653 4.993 4.340 0.001 0.000 0.272 111 L C 0.311 177.078 176.870 -0.172 0.000 1.020 111 L CA -0.713 54.072 54.840 -0.092 0.000 0.812 111 L CB 1.452 43.322 42.059 -0.315 0.000 1.264 111 L HN 0.663 nan 8.230 nan 0.000 0.439 112 K N 2.243 122.567 120.400 -0.127 0.000 2.324 112 K HA 0.632 4.952 4.320 0.001 0.000 0.253 112 K C -1.260 174.983 176.600 -0.595 0.000 0.932 112 K CA -0.506 55.454 56.287 -0.546 0.000 0.799 112 K CB 2.205 34.100 32.500 -1.008 0.000 1.154 112 K HN 0.415 nan 8.250 nan 0.000 0.425 113 I N 2.617 122.820 120.570 -0.612 0.000 2.315 113 I HA 0.301 4.472 4.170 0.001 0.000 0.291 113 I C -0.878 174.960 176.117 -0.466 0.000 1.006 113 I CA -0.642 60.444 61.300 -0.355 0.000 1.265 113 I CB 0.571 38.476 38.000 -0.158 0.000 1.387 113 I HN 0.388 nan 8.210 nan 0.000 0.475 114 W N 4.644 125.926 121.300 -0.029 0.000 2.606 114 W HA 0.319 4.981 4.660 0.004 0.000 0.332 114 W C 0.060 176.553 176.519 -0.044 0.000 1.052 114 W CA -0.650 56.657 57.345 -0.062 0.000 1.223 114 W CB 0.803 30.198 29.460 -0.108 0.000 1.383 114 W HN 0.349 nan 8.180 nan 0.000 0.524 115 D N 1.994 122.500 120.400 0.177 0.000 2.339 115 D HA 0.070 4.710 4.640 0.001 0.000 0.241 115 D C 0.878 177.219 176.300 0.069 0.000 1.183 115 D CA 0.090 54.151 54.000 0.101 0.000 0.859 115 D CB 1.795 42.633 40.800 0.064 0.000 1.067 115 D HN 0.241 nan 8.370 nan 0.000 0.484 116 V N 3.805 123.738 119.914 0.032 0.000 2.407 116 V HA -0.260 3.860 4.120 0.001 0.000 0.248 116 V C 2.553 178.585 176.094 -0.103 0.000 1.055 116 V CA 2.131 64.388 62.300 -0.072 0.000 1.049 116 V CB -0.605 31.184 31.823 -0.057 0.000 0.662 116 V HN 0.685 nan 8.190 nan 0.000 0.455 117 S N 1.068 116.751 115.700 -0.030 0.000 2.368 117 S HA -0.175 4.296 4.470 0.001 0.000 0.224 117 S C 2.040 176.612 174.600 -0.046 0.000 1.029 117 S CA 1.575 59.755 58.200 -0.033 0.000 0.988 117 S CB -0.554 62.660 63.200 0.023 0.000 0.838 117 S HN 0.716 nan 8.310 nan 0.000 0.462 118 S N 0.177 115.865 115.700 -0.021 0.000 2.486 118 S HA 0.447 4.917 4.470 0.001 0.000 0.220 118 S C 1.787 176.372 174.600 -0.025 0.000 1.011 118 S CA 0.624 58.814 58.200 -0.017 0.000 0.921 118 S CB -0.563 62.641 63.200 0.007 0.000 0.785 118 S HN 1.525 nan 8.310 nan 0.000 0.517 119 G N 1.408 110.192 108.800 -0.027 0.000 2.184 119 G HA2 -0.274 3.686 3.960 0.001 0.000 0.264 119 G HA3 -0.274 3.686 3.960 0.001 0.000 0.264 119 G C -0.048 174.931 174.900 0.133 0.000 0.975 119 G CA 0.376 45.461 45.100 -0.025 0.000 0.642 119 G HN 0.597 nan 8.290 nan 0.000 0.536 120 K N -0.061 120.421 120.400 0.137 0.000 2.298 120 K HA 0.408 4.729 4.320 0.001 0.000 0.280 120 K C 0.700 177.421 176.600 0.201 0.000 1.032 120 K CA -0.276 56.102 56.287 0.153 0.000 0.958 120 K CB 1.343 33.877 32.500 0.056 0.000 0.978 120 K HN 0.249 nan 8.250 nan 0.000 0.472 121 C N 5.428 124.772 119.300 0.074 0.000 2.624 121 C HA 0.110 4.570 4.460 0.001 0.000 0.397 121 C C 1.732 176.561 174.990 -0.268 0.000 1.331 121 C CA -0.436 58.339 59.018 -0.405 0.000 1.716 121 C CB -1.581 25.758 27.740 -0.667 0.000 2.452 121 C HN 0.812 nan 8.230 nan 0.000 0.586 122 L N 4.125 125.190 121.223 -0.264 0.000 2.162 122 L HA 0.213 4.553 4.340 0.001 0.000 0.205 122 L C 0.969 177.730 176.870 -0.181 0.000 1.086 122 L CA 1.061 55.807 54.840 -0.157 0.000 0.778 122 L CB -0.407 41.600 42.059 -0.087 0.000 0.928 122 L HN 0.563 nan 8.230 nan 0.000 0.446 123 K N -0.045 120.193 120.400 -0.270 0.000 2.523 123 K HA 0.394 4.714 4.320 0.001 0.000 0.257 123 K C -1.121 175.275 176.600 -0.341 0.000 0.932 123 K CA -0.282 55.862 56.287 -0.238 0.000 0.812 123 K CB 2.321 34.717 32.500 -0.172 0.000 1.326 123 K HN -0.284 nan 8.250 nan 0.000 0.433 124 T N 2.421 116.810 114.554 -0.274 0.000 2.758 124 T HA 0.394 4.745 4.350 0.001 0.000 0.285 124 T C -0.382 174.172 174.700 -0.243 0.000 0.981 124 T CA -0.624 61.306 62.100 -0.282 0.000 0.965 124 T CB 0.594 69.329 68.868 -0.223 0.000 0.927 124 T HN 0.082 nan 8.240 nan 0.000 0.448 125 L N 4.616 125.620 121.223 -0.365 0.000 2.259 125 L HA 0.416 4.756 4.340 0.001 0.000 0.288 125 L C 0.343 176.980 176.870 -0.388 0.000 1.051 125 L CA 0.032 54.515 54.840 -0.596 0.000 0.824 125 L CB 0.232 41.497 42.059 -1.323 0.000 1.206 125 L HN 0.464 nan 8.230 nan 0.000 0.429 126 K N 1.821 122.223 120.400 0.005 0.000 2.221 126 K HA 0.815 5.136 4.320 0.001 0.000 0.258 126 K C 0.501 177.320 176.600 0.365 0.000 0.944 126 K CA -0.253 56.128 56.287 0.157 0.000 0.823 126 K CB 2.320 34.870 32.500 0.083 0.000 1.113 126 K HN 0.640 nan 8.250 nan 0.000 0.431 127 G N 1.045 110.022 108.800 0.295 0.000 3.859 127 G HA2 -0.110 3.851 3.960 0.001 0.000 0.198 127 G HA3 -0.110 3.851 3.960 0.001 0.000 0.198 127 G C -0.318 174.637 174.900 0.091 0.000 0.972 127 G CA -0.510 44.685 45.100 0.160 0.000 0.882 127 G HN 0.550 nan 8.290 nan 0.000 0.364 128 H N 1.804 121.023 119.070 0.248 0.000 2.871 128 H HA 0.332 4.889 4.556 0.002 0.000 0.355 128 H C 1.491 176.874 175.328 0.091 0.000 1.092 128 H CA 1.242 57.388 56.048 0.162 0.000 1.420 128 H CB 1.647 31.528 29.762 0.199 0.000 1.400 128 H HN 0.370 nan 8.280 nan 0.000 0.604 129 S N 1.679 117.494 115.700 0.192 0.000 2.540 129 S HA 0.066 4.536 4.470 0.001 0.000 0.218 129 S C 0.652 175.266 174.600 0.023 0.000 0.977 129 S CA -0.381 57.869 58.200 0.084 0.000 0.918 129 S CB 0.344 63.573 63.200 0.048 0.000 0.806 129 S HN 0.582 nan 8.310 nan 0.000 0.496 130 N N -0.315 118.403 118.700 0.029 0.000 3.277 130 N HA 0.322 5.062 4.740 0.001 0.000 0.278 130 N C -1.875 173.587 175.510 -0.079 0.000 1.544 130 N CA -0.872 52.088 53.050 -0.149 0.000 0.869 130 N CB 0.271 38.665 38.487 -0.155 0.000 1.584 130 N HN 0.029 nan 8.380 nan 0.000 0.564 131 Y N 0.164 120.449 120.300 -0.025 0.000 2.895 131 Y HA 0.052 4.602 4.550 0.000 0.000 0.334 131 Y C 0.647 176.541 175.900 -0.010 0.000 1.261 131 Y CA -0.224 57.819 58.100 -0.095 0.000 1.560 131 Y CB -0.280 37.964 38.460 -0.360 0.000 1.253 131 Y HN 0.000 nan 8.280 nan 0.000 0.582 132 V N 5.450 125.446 119.914 0.137 0.000 2.432 132 V HA 0.029 4.149 4.120 0.001 0.000 0.271 132 V C 0.443 176.635 176.094 0.164 0.000 1.046 132 V CA -0.285 62.048 62.300 0.056 0.000 0.945 132 V CB 0.511 32.353 31.823 0.031 0.000 0.992 132 V HN 0.827 nan 8.190 nan 0.000 0.471 133 F N 4.055 124.045 119.950 0.067 0.000 2.559 133 F HA 0.283 4.810 4.527 -0.000 0.000 0.286 133 F C 0.974 176.851 175.800 0.128 0.000 1.108 133 F CA -0.083 57.995 58.000 0.129 0.000 1.436 133 F CB 0.642 39.797 39.000 0.260 0.000 1.130 133 F HN 0.628 nan 8.300 nan 0.000 0.584 134 C N -0.450 118.996 119.300 0.244 0.000 3.086 134 C HA 0.771 5.232 4.460 0.001 0.000 0.311 134 C C -0.674 174.435 174.990 0.198 0.000 1.260 134 C CA -1.389 57.763 59.018 0.223 0.000 1.426 134 C CB 0.790 28.706 27.740 0.293 0.000 1.826 134 C HN 0.542 nan 8.230 nan 0.000 0.474 135 C N 1.186 120.612 119.300 0.210 0.000 3.239 135 C HA 0.917 5.377 4.460 0.001 0.000 0.329 135 C C -1.304 173.827 174.990 0.235 0.000 1.252 135 C CA -0.418 58.708 59.018 0.180 0.000 1.323 135 C CB 0.543 28.344 27.740 0.101 0.000 1.663 135 C HN 1.196 nan 8.230 nan 0.000 0.487 136 N N -0.303 118.536 118.700 0.231 0.000 2.555 136 N HA 0.629 5.369 4.740 0.001 0.000 0.265 136 N C -1.460 174.259 175.510 0.348 0.000 1.135 136 N CA -0.427 52.837 53.050 0.357 0.000 0.925 136 N CB 1.348 40.108 38.487 0.456 0.000 1.662 136 N HN 0.676 nan 8.380 nan 0.000 0.489 137 F N 1.284 121.441 119.950 0.344 0.000 2.406 137 F HA 0.267 4.794 4.527 -0.001 0.000 0.327 137 F C 1.257 177.180 175.800 0.206 0.000 1.153 137 F CA -0.391 57.766 58.000 0.262 0.000 1.218 137 F CB 0.526 39.631 39.000 0.175 0.000 1.215 137 F HN 0.489 nan 8.300 nan 0.000 0.570 138 N N 1.974 120.636 118.700 -0.064 0.000 2.381 138 N HA 0.190 4.930 4.740 0.001 0.000 0.254 138 N C -2.389 173.033 175.510 -0.146 0.000 1.264 138 N CA -1.855 50.805 53.050 -0.650 0.000 0.942 138 N CB -0.094 37.529 38.487 -1.440 0.000 1.190 138 N HN 0.131 nan 8.380 nan 0.000 0.495 139 P HA -0.184 nan 4.420 nan 0.000 0.216 139 P C 1.354 178.628 177.300 -0.044 0.000 1.153 139 P CA 1.757 64.827 63.100 -0.049 0.000 0.858 139 P CB 0.160 31.824 31.700 -0.060 0.000 0.789 140 Q N -0.629 119.126 119.800 -0.075 0.000 2.224 140 Q HA -0.083 4.257 4.340 0.001 0.000 0.203 140 Q C 0.227 176.223 176.000 -0.007 0.000 0.970 140 Q CA 1.224 57.002 55.803 -0.041 0.000 0.865 140 Q CB -0.225 28.484 28.738 -0.049 0.000 0.922 140 Q HN -0.033 nan 8.270 nan 0.000 0.445 141 S N 0.842 116.559 115.700 0.029 0.000 3.586 141 S HA -0.160 4.311 4.470 0.001 0.000 0.309 141 S C 0.401 175.130 174.600 0.216 0.000 1.195 141 S CA 0.782 59.090 58.200 0.181 0.000 0.895 141 S CB -1.931 61.250 63.200 -0.032 0.000 0.983 141 S HN 0.800 nan 8.310 nan 0.000 0.563 142 N N 0.806 119.573 118.700 0.111 0.000 2.373 142 N HA 0.135 4.875 4.740 0.001 0.000 0.181 142 N C 0.270 175.850 175.510 0.115 0.000 1.082 142 N CA 0.240 53.352 53.050 0.103 0.000 0.885 142 N CB 0.093 38.608 38.487 0.046 0.000 0.977 142 N HN 0.571 nan 8.380 nan 0.000 0.462 143 L N 0.378 121.664 121.223 0.104 0.000 2.354 143 L HA 0.603 4.943 4.340 0.001 0.000 0.264 143 L C -0.716 176.242 176.870 0.148 0.000 1.008 143 L CA -0.954 53.956 54.840 0.117 0.000 0.819 143 L CB 2.452 44.553 42.059 0.071 0.000 1.339 143 L HN -0.168 nan 8.230 nan 0.000 0.420 144 I N 1.400 122.091 120.570 0.201 0.000 2.582 144 I HA 0.443 4.613 4.170 0.001 0.000 0.292 144 I C -0.901 175.466 176.117 0.416 0.000 1.066 144 I CA -0.783 60.611 61.300 0.157 0.000 1.053 144 I CB 2.705 40.610 38.000 -0.158 0.000 1.241 144 I HN 0.199 nan 8.210 nan 0.000 0.421 145 V N 5.829 125.979 119.914 0.393 0.000 2.483 145 V HA 0.740 4.861 4.120 0.001 0.000 0.295 145 V C -0.273 175.968 176.094 0.245 0.000 1.035 145 V CA 0.001 62.439 62.300 0.230 0.000 0.896 145 V CB 1.974 33.695 31.823 -0.170 0.000 0.986 145 V HN 0.863 nan 8.190 nan 0.000 0.447 146 S N 4.292 120.189 115.700 0.328 0.000 2.570 146 S HA 0.928 5.398 4.470 0.001 0.000 0.286 146 S C -0.328 174.443 174.600 0.285 0.000 1.099 146 S CA -0.266 58.148 58.200 0.356 0.000 0.913 146 S CB 1.877 65.441 63.200 0.607 0.000 1.085 146 S HN 1.354 nan 8.310 nan 0.000 0.480 147 G N -0.067 108.847 108.800 0.191 0.000 2.542 147 G HA2 0.650 4.610 3.960 0.001 0.000 0.311 147 G HA3 0.650 4.610 3.960 0.001 0.000 0.311 147 G C -1.064 173.858 174.900 0.036 0.000 1.298 147 G CA -0.678 44.500 45.100 0.129 0.000 0.973 147 G HN 0.955 nan 8.290 nan 0.000 0.487 148 S N 0.502 116.183 115.700 -0.032 0.000 2.595 148 S HA 0.536 5.007 4.470 0.001 0.000 0.281 148 S C 0.331 175.011 174.600 0.133 0.000 1.117 148 S CA -0.591 57.577 58.200 -0.054 0.000 0.873 148 S CB 1.040 63.922 63.200 -0.531 0.000 1.108 148 S HN 0.324 nan 8.310 nan 0.000 0.477 149 F N 2.076 122.000 119.950 -0.044 0.000 2.373 149 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 149 F C 1.972 177.728 175.800 -0.073 0.000 1.080 149 F CA 1.578 59.533 58.000 -0.074 0.000 1.417 149 F CB -0.318 38.657 39.000 -0.042 0.000 1.070 149 F HN 0.768 nan 8.300 nan 0.000 0.546 150 D N -0.403 120.069 120.400 0.119 0.000 2.371 150 D HA -0.145 4.496 4.640 0.001 0.000 0.234 150 D C 0.516 176.852 176.300 0.059 0.000 1.049 150 D CA 0.696 54.744 54.000 0.079 0.000 0.907 150 D CB -0.777 40.096 40.800 0.123 0.000 0.891 150 D HN 0.505 nan 8.370 nan 0.000 0.531 151 E N -1.634 118.589 120.200 0.038 0.000 3.801 151 E HA -0.209 4.142 4.350 0.001 0.000 0.319 151 E C -0.291 176.353 176.600 0.074 0.000 0.784 151 E CA 0.883 57.307 56.400 0.040 0.000 1.183 151 E CB -2.110 27.604 29.700 0.024 0.000 1.601 151 E HN 0.535 nan 8.360 nan 0.000 0.441 152 S N -0.448 115.308 115.700 0.093 0.000 2.681 152 S HA 0.705 5.175 4.470 0.001 0.000 0.299 152 S C -0.028 174.630 174.600 0.098 0.000 1.113 152 S CA -0.747 57.490 58.200 0.061 0.000 1.013 152 S CB 2.582 65.810 63.200 0.047 0.000 1.076 152 S HN 0.077 nan 8.310 nan 0.000 0.534 153 V N 2.004 121.883 119.914 -0.059 0.000 2.417 153 V HA 0.541 4.662 4.120 0.001 0.000 0.291 153 V C -0.013 176.000 176.094 -0.135 0.000 1.024 153 V CA -0.669 61.582 62.300 -0.081 0.000 0.861 153 V CB 1.339 32.965 31.823 -0.328 0.000 0.985 153 V HN 0.883 nan 8.190 nan 0.000 0.436 154 R N 4.215 124.697 120.500 -0.029 0.000 2.664 154 R HA 0.726 5.066 4.340 0.001 0.000 0.286 154 R C -1.169 174.959 176.300 -0.288 0.000 0.967 154 R CA -0.710 55.195 56.100 -0.325 0.000 0.933 154 R CB 2.318 32.215 30.300 -0.671 0.000 1.146 154 R HN 0.581 nan 8.270 nan 0.000 0.468 155 I N 1.983 122.297 120.570 -0.426 0.000 2.406 155 I HA 0.344 4.514 4.170 0.001 0.000 0.290 155 I C -1.033 174.912 176.117 -0.287 0.000 0.999 155 I CA -0.533 60.661 61.300 -0.177 0.000 1.124 155 I CB 1.190 39.159 38.000 -0.051 0.000 1.289 155 I HN 0.378 nan 8.210 nan 0.000 0.441 156 W N 4.021 125.335 121.300 0.023 0.000 2.666 156 W HA 0.364 5.023 4.660 -0.001 0.000 0.334 156 W C -0.294 176.231 176.519 0.009 0.000 1.051 156 W CA -0.647 56.695 57.345 -0.004 0.000 1.224 156 W CB 0.912 30.357 29.460 -0.026 0.000 1.405 156 W HN 0.346 nan 8.180 nan 0.000 0.513 157 D N 1.313 121.850 120.400 0.228 0.000 2.325 157 D HA 0.154 4.795 4.640 0.001 0.000 0.251 157 D C 0.821 177.207 176.300 0.145 0.000 1.196 157 D CA 0.046 54.134 54.000 0.148 0.000 0.866 157 D CB 1.464 42.322 40.800 0.097 0.000 1.101 157 D HN 0.182 nan 8.370 nan 0.000 0.476 158 V N 4.905 124.897 119.914 0.131 0.000 2.287 158 V HA -0.237 3.883 4.120 0.001 0.000 0.248 158 V C 2.340 178.488 176.094 0.090 0.000 1.053 158 V CA 1.371 63.745 62.300 0.122 0.000 1.027 158 V CB -0.462 31.486 31.823 0.208 0.000 0.646 158 V HN 0.609 nan 8.190 nan 0.000 0.447 159 K N 0.736 121.186 120.400 0.083 0.000 2.032 159 K HA -0.161 4.160 4.320 0.001 0.000 0.209 159 K C 2.244 178.869 176.600 0.042 0.000 1.048 159 K CA 2.199 58.520 56.287 0.057 0.000 0.927 159 K CB -1.062 31.468 32.500 0.049 0.000 0.712 159 K HN 0.730 nan 8.250 nan 0.000 0.441 160 T N -3.687 110.896 114.554 0.050 0.000 3.051 160 T HA 0.198 4.549 4.350 0.001 0.000 0.255 160 T C 1.486 176.214 174.700 0.046 0.000 1.085 160 T CA 0.894 63.019 62.100 0.041 0.000 1.109 160 T CB 0.253 69.147 68.868 0.043 0.000 0.921 160 T HN 0.334 nan 8.240 nan 0.000 0.488 161 G N 1.557 110.398 108.800 0.069 0.000 2.184 161 G HA2 -0.266 3.694 3.960 0.001 0.000 0.264 161 G HA3 -0.266 3.694 3.960 0.001 0.000 0.264 161 G C 0.010 175.033 174.900 0.206 0.000 0.975 161 G CA 0.309 45.456 45.100 0.080 0.000 0.642 161 G HN 0.675 nan 8.290 nan 0.000 0.536 162 K N -0.203 120.303 120.400 0.177 0.000 2.218 162 K HA 0.444 4.765 4.320 0.001 0.000 0.276 162 K C 0.630 177.340 176.600 0.183 0.000 1.022 162 K CA -0.333 56.054 56.287 0.168 0.000 0.946 162 K CB 1.248 33.789 32.500 0.068 0.000 1.000 162 K HN 0.222 nan 8.250 nan 0.000 0.468 163 C N 5.181 124.488 119.300 0.012 0.000 2.624 163 C HA 0.143 4.603 4.460 0.001 0.000 0.397 163 C C 1.732 176.550 174.990 -0.286 0.000 1.331 163 C CA -0.465 58.282 59.018 -0.453 0.000 1.716 163 C CB -1.540 25.688 27.740 -0.853 0.000 2.452 163 C HN 0.814 nan 8.230 nan 0.000 0.586 164 L N 3.961 125.034 121.223 -0.249 0.000 2.102 164 L HA 0.155 4.495 4.340 0.001 0.000 0.202 164 L C 1.085 177.845 176.870 -0.183 0.000 1.076 164 L CA 1.171 55.920 54.840 -0.150 0.000 0.761 164 L CB -0.355 41.661 42.059 -0.072 0.000 0.921 164 L HN 0.619 nan 8.230 nan 0.000 0.444 165 K N -0.583 119.663 120.400 -0.257 0.000 2.498 165 K HA 0.393 4.713 4.320 0.001 0.000 0.254 165 K C -1.172 175.232 176.600 -0.328 0.000 0.933 165 K CA -0.416 55.730 56.287 -0.234 0.000 0.806 165 K CB 2.462 34.865 32.500 -0.163 0.000 1.301 165 K HN -0.258 nan 8.250 nan 0.000 0.432 166 T N 3.082 117.469 114.554 -0.278 0.000 2.772 166 T HA 0.380 4.731 4.350 0.001 0.000 0.288 166 T C -0.257 174.299 174.700 -0.240 0.000 0.994 166 T CA -0.667 61.263 62.100 -0.283 0.000 0.951 166 T CB 0.249 68.966 68.868 -0.253 0.000 0.933 166 T HN 0.244 nan 8.240 nan 0.000 0.447 167 L N 5.743 126.783 121.223 -0.305 0.000 2.275 167 L HA 0.395 4.736 4.340 0.001 0.000 0.288 167 L C -1.894 174.792 176.870 -0.306 0.000 1.046 167 L CA -2.376 52.234 54.840 -0.385 0.000 0.805 167 L CB 0.990 42.590 42.059 -0.764 0.000 1.193 167 L HN 0.335 nan 8.230 nan 0.000 0.426 168 P HA 0.109 nan 4.420 nan 0.000 0.244 168 P C 0.382 177.634 177.300 -0.080 0.000 1.769 168 P CA -0.120 62.924 63.100 -0.094 0.000 1.102 168 P CB 0.919 32.598 31.700 -0.036 0.000 1.937 169 A N 2.174 124.894 122.820 -0.167 0.000 1.930 169 A HA 0.001 4.321 4.320 0.001 0.000 0.215 169 A C 0.893 178.314 177.584 -0.271 0.000 1.176 169 A CA 1.167 53.073 52.037 -0.219 0.000 0.632 169 A CB -0.375 18.433 19.000 -0.320 0.000 0.819 169 A HN 0.462 nan 8.150 nan 0.000 0.445 170 H N -2.555 116.568 119.070 0.089 0.000 2.966 170 H HA 0.361 4.917 4.556 0.001 0.000 0.330 170 H C -0.340 174.999 175.328 0.018 0.000 1.292 170 H CA 0.150 56.236 56.048 0.063 0.000 1.127 170 H CB 1.233 31.019 29.762 0.039 0.000 1.863 170 H HN 0.217 nan 8.280 nan 0.000 0.543 171 S N -0.166 115.625 115.700 0.151 0.000 2.663 171 S HA 0.297 4.767 4.470 0.001 0.000 0.243 171 S C -0.207 174.402 174.600 0.016 0.000 1.009 171 S CA -0.394 57.841 58.200 0.059 0.000 0.988 171 S CB 0.473 63.697 63.200 0.041 0.000 0.896 171 S HN 0.444 nan 8.310 nan 0.000 0.502 172 D N 0.837 121.239 120.400 0.005 0.000 2.665 172 D HA 0.408 5.049 4.640 0.001 0.000 0.287 172 D C -3.248 172.953 176.300 -0.166 0.000 1.266 172 D CA -1.594 52.349 54.000 -0.096 0.000 0.830 172 D CB 1.509 42.260 40.800 -0.081 0.000 1.356 172 D HN -0.151 nan 8.370 nan 0.000 0.437 173 P HA -0.037 nan 4.420 nan 0.000 0.263 173 P C -0.331 176.780 177.300 -0.316 0.000 1.168 173 P CA 0.155 62.917 63.100 -0.563 0.000 0.759 173 P CB 0.439 31.278 31.700 -1.434 0.000 0.782 174 V N 3.651 123.446 119.914 -0.199 0.000 2.408 174 V HA 0.035 4.156 4.120 0.001 0.000 0.267 174 V C 1.532 177.579 176.094 -0.078 0.000 1.047 174 V CA 0.660 62.890 62.300 -0.117 0.000 0.937 174 V CB 0.498 32.338 31.823 0.028 0.000 0.999 174 V HN 0.679 nan 8.190 nan 0.000 0.472 175 S N 3.518 119.159 115.700 -0.098 0.000 2.458 175 S HA 0.430 4.901 4.470 0.001 0.000 0.223 175 S C 0.685 175.428 174.600 0.239 0.000 1.019 175 S CA 0.400 58.619 58.200 0.032 0.000 0.937 175 S CB 0.336 63.491 63.200 -0.076 0.000 0.788 175 S HN 1.136 nan 8.310 nan 0.000 0.511 176 A N 0.715 123.580 122.820 0.075 0.000 2.594 176 A HA 0.707 5.027 4.320 0.001 0.000 0.295 176 A C -1.027 176.575 177.584 0.031 0.000 1.071 176 A CA -0.488 51.574 52.037 0.042 0.000 0.685 176 A CB 1.633 20.511 19.000 -0.204 0.000 1.285 176 A HN 1.092 nan 8.150 nan 0.000 0.405 177 V N -0.509 119.452 119.914 0.079 0.000 2.808 177 V HA 0.902 5.022 4.120 0.001 0.000 0.308 177 V C -0.996 175.193 176.094 0.157 0.000 1.099 177 V CA -0.539 61.805 62.300 0.073 0.000 0.920 177 V CB 1.423 33.278 31.823 0.054 0.000 1.014 177 V HN 1.503 nan 8.190 nan 0.000 0.425 178 H N 3.066 122.136 119.070 0.001 0.000 3.026 178 H HA 0.701 5.257 4.556 0.001 0.000 0.352 178 H C -1.814 173.635 175.328 0.202 0.000 1.090 178 H CA -0.703 55.429 56.048 0.140 0.000 1.268 178 H CB 1.684 31.546 29.762 0.167 0.000 1.816 178 H HN 0.665 nan 8.280 nan 0.000 0.518 179 F N 3.329 123.199 119.950 -0.133 0.000 2.382 179 F HA 0.177 4.704 4.527 -0.000 0.000 0.331 179 F C 1.256 176.843 175.800 -0.355 0.000 1.121 179 F CA -0.172 57.755 58.000 -0.122 0.000 1.183 179 F CB 0.586 39.540 39.000 -0.077 0.000 1.207 179 F HN 0.694 nan 8.300 nan 0.000 0.555 180 N N 1.833 120.373 118.700 -0.268 0.000 2.366 180 N HA 0.106 4.846 4.740 0.001 0.000 0.277 180 N C 1.050 176.382 175.510 -0.298 0.000 1.275 180 N CA -0.441 52.156 53.050 -0.756 0.000 0.964 180 N CB 0.090 37.676 38.487 -1.502 0.000 1.167 180 N HN 0.653 nan 8.380 nan 0.000 0.568 181 R N -0.895 119.443 120.500 -0.270 0.000 2.105 181 R HA -0.160 4.180 4.340 0.001 0.000 0.239 181 R C 0.384 176.628 176.300 -0.094 0.000 1.135 181 R CA 2.145 58.172 56.100 -0.122 0.000 0.967 181 R CB -0.245 29.990 30.300 -0.109 0.000 0.861 181 R HN 0.823 nan 8.270 nan 0.000 0.442 182 D N -2.433 117.898 120.400 -0.116 0.000 2.433 182 D HA 0.079 4.720 4.640 0.001 0.000 0.211 182 D C 0.969 177.212 176.300 -0.096 0.000 1.114 182 D CA 0.716 54.663 54.000 -0.087 0.000 0.837 182 D CB 0.632 41.389 40.800 -0.071 0.000 0.984 182 D HN 0.350 nan 8.370 nan 0.000 0.505 183 G N 1.070 109.815 108.800 -0.092 0.000 2.179 183 G HA2 -0.393 3.567 3.960 0.001 0.000 0.260 183 G HA3 -0.393 3.567 3.960 0.001 0.000 0.260 183 G C 1.208 176.157 174.900 0.081 0.000 0.977 183 G CA 0.967 46.028 45.100 -0.066 0.000 0.641 183 G HN 0.623 nan 8.290 nan 0.000 0.533 184 S N -0.830 114.881 115.700 0.018 0.000 2.423 184 S HA 0.365 4.835 4.470 0.001 0.000 0.231 184 S C 1.009 175.665 174.600 0.093 0.000 1.014 184 S CA 1.127 59.354 58.200 0.045 0.000 0.965 184 S CB 0.076 63.276 63.200 0.000 0.000 0.785 184 S HN 0.728 nan 8.310 nan 0.000 0.495 185 L N 0.521 121.783 121.223 0.066 0.000 2.354 185 L HA 0.659 5.000 4.340 0.001 0.000 0.264 185 L C -0.798 176.187 176.870 0.192 0.000 1.008 185 L CA -0.994 53.901 54.840 0.091 0.000 0.819 185 L CB 1.946 43.972 42.059 -0.055 0.000 1.339 185 L HN 0.082 nan 8.230 nan 0.000 0.420 186 I N 1.734 122.435 120.570 0.218 0.000 2.465 186 I HA 0.407 4.577 4.170 0.001 0.000 0.291 186 I C -0.651 175.647 176.117 0.302 0.000 1.014 186 I CA -0.798 60.581 61.300 0.132 0.000 1.093 186 I CB 2.423 40.373 38.000 -0.082 0.000 1.267 186 I HN 0.209 nan 8.210 nan 0.000 0.431 187 V N 6.254 126.285 119.914 0.196 0.000 2.472 187 V HA 0.651 4.771 4.120 0.001 0.000 0.290 187 V C -0.026 176.106 176.094 0.064 0.000 1.037 187 V CA 0.022 62.296 62.300 -0.042 0.000 0.908 187 V CB 1.870 33.332 31.823 -0.602 0.000 0.985 187 V HN 0.883 nan 8.190 nan 0.000 0.454 188 S N 4.540 120.351 115.700 0.186 0.000 2.599 188 S HA 0.900 5.371 4.470 0.001 0.000 0.294 188 S C -0.517 174.153 174.600 0.117 0.000 1.094 188 S CA -0.244 58.084 58.200 0.212 0.000 0.931 188 S CB 2.003 65.480 63.200 0.461 0.000 1.093 188 S HN 1.321 nan 8.310 nan 0.000 0.488 189 S N 0.307 115.974 115.700 -0.055 0.000 2.599 189 S HA 0.878 5.349 4.470 0.001 0.000 0.287 189 S C -0.672 173.657 174.600 -0.452 0.000 1.105 189 S CA -0.695 57.367 58.200 -0.229 0.000 0.899 189 S CB 1.540 64.617 63.200 -0.206 0.000 1.100 189 S HN 1.276 nan 8.310 nan 0.000 0.482 190 S N -0.400 114.989 115.700 -0.518 0.000 2.550 190 S HA 0.503 4.973 4.470 0.001 0.000 0.270 190 S C -0.586 173.840 174.600 -0.291 0.000 1.145 190 S CA -0.620 57.288 58.200 -0.485 0.000 0.852 190 S CB 0.633 63.323 63.200 -0.851 0.000 1.119 190 S HN 0.665 nan 8.310 nan 0.000 0.465 191 Y N 1.669 121.787 120.300 -0.304 0.000 2.556 191 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 191 Y C 2.079 177.881 175.900 -0.164 0.000 1.149 191 Y CA 1.713 59.675 58.100 -0.229 0.000 1.329 191 Y CB -0.196 38.097 38.460 -0.277 0.000 0.975 191 Y HN 0.788 nan 8.280 nan 0.000 0.561 192 D N -1.358 119.028 120.400 -0.022 0.000 2.378 192 D HA -0.013 4.627 4.640 0.001 0.000 0.222 192 D C 1.892 178.183 176.300 -0.014 0.000 0.980 192 D CA 1.043 55.043 54.000 0.000 0.000 0.907 192 D CB -0.444 40.387 40.800 0.052 0.000 0.899 192 D HN 0.312 nan 8.370 nan 0.000 0.527 193 G N -0.508 108.255 108.800 -0.061 0.000 2.175 193 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 193 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 193 G C -0.033 174.831 174.900 -0.060 0.000 0.982 193 G CA 0.242 45.304 45.100 -0.063 0.000 0.641 193 G HN 0.410 nan 8.290 nan 0.000 0.527 194 L N 0.043 121.241 121.223 -0.042 0.000 2.334 194 L HA 0.684 5.025 4.340 0.001 0.000 0.273 194 L C 0.314 177.171 176.870 -0.022 0.000 1.013 194 L CA -1.179 53.657 54.840 -0.007 0.000 0.816 194 L CB 2.037 44.162 42.059 0.110 0.000 1.278 194 L HN 0.161 nan 8.230 nan 0.000 0.431 195 C N 1.809 121.053 119.300 -0.092 0.000 2.382 195 C HA 0.638 5.098 4.460 0.001 0.000 0.327 195 C C 0.102 175.036 174.990 -0.092 0.000 1.250 195 C CA -0.723 58.234 59.018 -0.101 0.000 1.707 195 C CB 1.152 28.735 27.740 -0.262 0.000 2.272 195 C HN 0.733 nan 8.230 nan 0.000 0.506 196 R N 2.026 122.511 120.500 -0.026 0.000 2.686 196 R HA 0.692 5.033 4.340 0.001 0.000 0.283 196 R C -1.644 174.446 176.300 -0.349 0.000 0.978 196 R CA -0.679 55.260 56.100 -0.268 0.000 0.897 196 R CB 2.001 32.048 30.300 -0.421 0.000 1.192 196 R HN 0.518 nan 8.270 nan 0.000 0.457 197 I N 1.592 121.875 120.570 -0.479 0.000 2.404 197 I HA 0.364 4.534 4.170 0.001 0.000 0.293 197 I C -0.941 174.875 176.117 -0.502 0.000 0.992 197 I CA -0.290 60.828 61.300 -0.304 0.000 1.149 197 I CB 1.055 39.004 38.000 -0.085 0.000 1.315 197 I HN 0.386 nan 8.210 nan 0.000 0.446 198 W N 3.664 124.972 121.300 0.013 0.000 2.666 198 W HA 0.421 5.081 4.660 0.001 0.000 0.334 198 W C -0.288 176.249 176.519 0.030 0.000 1.051 198 W CA -0.723 56.627 57.345 0.007 0.000 1.224 198 W CB 0.914 30.359 29.460 -0.024 0.000 1.405 198 W HN 0.367 nan 8.180 nan 0.000 0.513 199 D N 1.185 121.731 120.400 0.243 0.000 2.338 199 D HA 0.101 4.741 4.640 0.001 0.000 0.255 199 D C 1.176 177.588 176.300 0.186 0.000 1.237 199 D CA 0.569 54.673 54.000 0.174 0.000 0.883 199 D CB 1.176 42.050 40.800 0.124 0.000 1.087 199 D HN 0.331 nan 8.370 nan 0.000 0.485 200 T N 2.902 117.566 114.554 0.184 0.000 2.665 200 T HA -0.222 4.128 4.350 0.001 0.000 0.268 200 T C 1.848 176.630 174.700 0.136 0.000 1.035 200 T CA 1.579 63.799 62.100 0.200 0.000 1.151 200 T CB -0.242 68.807 68.868 0.300 0.000 0.862 200 T HN 0.577 nan 8.240 nan 0.000 0.438 201 A N 1.502 124.386 122.820 0.105 0.000 1.898 201 A HA -0.070 4.251 4.320 0.001 0.000 0.216 201 A C 2.517 180.135 177.584 0.057 0.000 1.181 201 A CA 2.082 54.161 52.037 0.070 0.000 0.620 201 A CB -0.548 18.484 19.000 0.054 0.000 0.819 201 A HN 0.613 nan 8.150 nan 0.000 0.442 202 S N -3.200 112.541 115.700 0.068 0.000 2.497 202 S HA 0.410 4.880 4.470 0.001 0.000 0.218 202 S C 1.498 176.136 174.600 0.063 0.000 1.023 202 S CA 1.137 59.371 58.200 0.057 0.000 0.913 202 S CB 0.153 63.388 63.200 0.059 0.000 0.800 202 S HN 1.900 nan 8.310 nan 0.000 0.505 203 G N 0.937 109.793 108.800 0.093 0.000 2.179 203 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 203 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 203 G C -0.079 174.968 174.900 0.244 0.000 0.977 203 G CA 0.176 45.337 45.100 0.101 0.000 0.641 203 G HN 0.526 nan 8.290 nan 0.000 0.533 204 Q N -0.226 119.705 119.800 0.218 0.000 2.299 204 Q HA 0.458 4.799 4.340 0.001 0.000 0.246 204 Q C 0.614 176.747 176.000 0.221 0.000 0.935 204 Q CA -0.521 55.407 55.803 0.209 0.000 0.887 204 Q CB 1.427 30.224 28.738 0.099 0.000 1.223 204 Q HN 0.462 nan 8.270 nan 0.000 0.439 205 C N 3.773 123.100 119.300 0.046 0.000 2.482 205 C HA 0.276 4.736 4.460 0.001 0.000 0.378 205 C C 1.705 176.559 174.990 -0.226 0.000 1.284 205 C CA -0.331 58.451 59.018 -0.393 0.000 1.826 205 C CB -1.195 26.122 27.740 -0.705 0.000 2.473 205 C HN 0.879 nan 8.230 nan 0.000 0.562 206 L N 3.508 124.608 121.223 -0.205 0.000 2.307 206 L HA 0.247 4.587 4.340 0.001 0.000 0.211 206 L C 0.857 177.673 176.870 -0.090 0.000 1.099 206 L CA 0.786 55.583 54.840 -0.070 0.000 0.816 206 L CB -0.242 41.853 42.059 0.060 0.000 0.952 206 L HN 0.705 nan 8.230 nan 0.000 0.455 207 K N -0.982 119.313 120.400 -0.176 0.000 2.589 207 K HA 0.272 4.593 4.320 0.001 0.000 0.265 207 K C -1.399 175.056 176.600 -0.241 0.000 0.935 207 K CA -0.374 55.826 56.287 -0.144 0.000 0.850 207 K CB 1.815 34.308 32.500 -0.012 0.000 1.372 207 K HN -0.325 nan 8.250 nan 0.000 0.420 208 T N 3.785 118.215 114.554 -0.206 0.000 2.770 208 T HA 0.336 4.686 4.350 0.001 0.000 0.283 208 T C -0.702 173.883 174.700 -0.192 0.000 0.988 208 T CA -0.642 61.334 62.100 -0.206 0.000 0.957 208 T CB 0.605 69.369 68.868 -0.174 0.000 0.930 208 T HN 0.336 nan 8.240 nan 0.000 0.443 209 L N 3.929 124.995 121.223 -0.262 0.000 2.540 209 L HA 0.164 4.504 4.340 0.001 0.000 0.276 209 L C 0.321 177.017 176.870 -0.291 0.000 1.212 209 L CA 0.058 54.664 54.840 -0.390 0.000 0.893 209 L CB 0.022 41.625 42.059 -0.760 0.000 1.138 209 L HN 0.563 nan 8.230 nan 0.000 0.491 210 I N 4.257 124.714 120.570 -0.187 0.000 2.291 210 I HA 0.167 4.337 4.170 0.001 0.000 0.292 210 I C -0.340 175.813 176.117 0.061 0.000 1.064 210 I CA -0.003 61.268 61.300 -0.048 0.000 1.269 210 I CB 0.747 38.746 38.000 -0.002 0.000 1.418 210 I HN 0.645 nan 8.210 nan 0.000 0.485 211 D N 4.414 124.845 120.400 0.052 0.000 2.457 211 D HA 0.256 4.896 4.640 0.001 0.000 0.240 211 D C 0.669 177.013 176.300 0.073 0.000 1.041 211 D CA -0.418 53.667 54.000 0.143 0.000 0.861 211 D CB 1.777 42.681 40.800 0.174 0.000 1.394 211 D HN 0.354 nan 8.370 nan 0.000 0.473 212 D N 0.595 121.038 120.400 0.072 0.000 2.264 212 D HA -0.039 4.602 4.640 0.001 0.000 0.208 212 D C -0.187 176.130 176.300 0.028 0.000 0.966 212 D CA 1.050 55.074 54.000 0.039 0.000 0.864 212 D CB 0.245 41.064 40.800 0.032 0.000 0.933 212 D HN 0.358 nan 8.370 nan 0.000 0.499 213 D N -0.667 119.755 120.400 0.035 0.000 2.450 213 D HA 0.186 4.826 4.640 0.001 0.000 0.238 213 D C -0.662 175.649 176.300 0.018 0.000 1.020 213 D CA -0.604 53.409 54.000 0.021 0.000 1.010 213 D CB 1.045 41.856 40.800 0.018 0.000 1.342 213 D HN -0.103 nan 8.370 nan 0.000 0.530 214 N N 0.194 118.896 118.700 0.003 0.000 2.672 214 N HA 0.236 4.976 4.740 0.001 0.000 0.295 214 N C -2.803 172.695 175.510 -0.021 0.000 1.924 214 N CA -1.031 52.014 53.050 -0.009 0.000 0.851 214 N CB 0.606 39.086 38.487 -0.011 0.000 1.281 214 N HN 0.090 nan 8.380 nan 0.000 0.494 215 P HA 0.296 nan 4.420 nan 0.000 0.270 215 P C -2.670 174.582 177.300 -0.081 0.000 1.223 215 P CA -0.846 62.229 63.100 -0.041 0.000 0.785 215 P CB -0.197 31.482 31.700 -0.035 0.000 0.923 216 P HA -0.035 nan 4.420 nan 0.000 0.262 216 P C -0.462 176.667 177.300 -0.285 0.000 1.182 216 P CA 0.411 63.358 63.100 -0.256 0.000 0.761 216 P CB 0.106 31.567 31.700 -0.400 0.000 0.795 217 V N 3.305 123.041 119.914 -0.296 0.000 2.368 217 V HA 0.079 4.200 4.120 0.001 0.000 0.266 217 V C 1.358 177.263 176.094 -0.315 0.000 1.045 217 V CA 0.367 62.528 62.300 -0.232 0.000 0.899 217 V CB 0.514 32.229 31.823 -0.181 0.000 1.006 217 V HN 0.653 nan 8.190 nan 0.000 0.470 218 S N 3.578 119.140 115.700 -0.229 0.000 2.524 218 S HA 0.298 4.768 4.470 0.001 0.000 0.216 218 S C -0.113 174.517 174.600 0.049 0.000 0.987 218 S CA -0.029 58.056 58.200 -0.192 0.000 0.909 218 S CB 0.075 63.194 63.200 -0.135 0.000 0.781 218 S HN 0.602 nan 8.310 nan 0.000 0.521 219 F N -0.095 119.784 119.950 -0.119 0.000 2.690 219 F HA 0.633 5.160 4.527 0.001 0.000 0.311 219 F C -1.717 174.055 175.800 -0.046 0.000 1.111 219 F CA -0.904 57.044 58.000 -0.087 0.000 1.003 219 F CB 1.576 40.520 39.000 -0.093 0.000 1.283 219 F HN -0.090 nan 8.300 nan 0.000 0.442 220 V N 5.530 124.806 119.914 -1.063 0.000 3.012 220 V HA 0.739 4.859 4.120 0.001 0.000 0.307 220 V C -1.706 173.874 176.094 -0.856 0.000 1.166 220 V CA -0.558 61.311 62.300 -0.718 0.000 0.974 220 V CB 2.392 34.002 31.823 -0.356 0.000 1.040 220 V HN 0.903 nan 8.190 nan 0.000 0.428 221 K N 3.854 124.021 120.400 -0.388 0.000 2.557 221 K HA 0.490 4.810 4.320 0.001 0.000 0.257 221 K C -1.685 174.986 176.600 0.118 0.000 0.933 221 K CA -0.601 55.570 56.287 -0.193 0.000 0.820 221 K CB 1.531 34.002 32.500 -0.048 0.000 1.330 221 K HN 0.456 nan 8.250 nan 0.000 0.432 222 F N 1.804 122.011 119.950 0.428 0.000 2.496 222 F HA 0.095 4.623 4.527 0.000 0.000 0.344 222 F C 1.290 177.182 175.800 0.154 0.000 1.155 222 F CA 0.410 58.603 58.000 0.322 0.000 1.302 222 F CB 0.965 40.134 39.000 0.282 0.000 1.159 222 F HN 0.513 nan 8.300 nan 0.000 0.595 223 S N 2.282 118.042 115.700 0.099 0.000 2.589 223 S HA 0.185 4.655 4.470 0.001 0.000 0.265 223 S C -1.925 172.524 174.600 -0.252 0.000 1.342 223 S CA -1.017 56.752 58.200 -0.718 0.000 1.005 223 S CB 0.856 63.779 63.200 -0.461 0.000 0.909 223 S HN 0.397 nan 8.310 nan 0.000 0.555 224 P HA -0.094 nan 4.420 nan 0.000 0.219 224 P C 0.851 178.126 177.300 -0.042 0.000 1.146 224 P CA 1.197 64.263 63.100 -0.058 0.000 0.808 224 P CB -0.247 31.439 31.700 -0.025 0.000 0.779 225 N N -1.216 117.443 118.700 -0.068 0.000 2.398 225 N HA 0.063 4.804 4.740 0.001 0.000 0.188 225 N C 1.288 176.736 175.510 -0.103 0.000 1.122 225 N CA 0.775 53.785 53.050 -0.066 0.000 0.866 225 N CB -1.117 37.342 38.487 -0.047 0.000 0.970 225 N HN 0.143 nan 8.380 nan 0.000 0.462 226 G N 0.443 109.187 108.800 -0.092 0.000 2.189 226 G HA2 -0.384 3.576 3.960 0.001 0.000 0.267 226 G HA3 -0.384 3.576 3.960 0.001 0.000 0.267 226 G C 0.943 175.815 174.900 -0.047 0.000 0.975 226 G CA 0.792 45.812 45.100 -0.133 0.000 0.644 226 G HN 0.507 nan 8.290 nan 0.000 0.537 227 K N -1.263 119.030 120.400 -0.178 0.000 2.186 227 K HA 0.174 4.494 4.320 0.001 0.000 0.202 227 K C 0.465 176.901 176.600 -0.274 0.000 1.052 227 K CA 0.841 56.921 56.287 -0.346 0.000 0.965 227 K CB 0.196 32.225 32.500 -0.785 0.000 0.746 227 K HN 0.495 nan 8.250 nan 0.000 0.457 228 Y N 0.038 120.514 120.300 0.294 0.000 2.528 228 Y HA 0.473 5.024 4.550 0.001 0.000 0.335 228 Y C -0.074 176.049 175.900 0.372 0.000 1.093 228 Y CA -1.342 56.960 58.100 0.337 0.000 1.134 228 Y CB 1.106 39.754 38.460 0.314 0.000 1.253 228 Y HN -0.216 nan 8.280 nan 0.000 0.478 229 I N 2.467 123.357 120.570 0.532 0.000 2.498 229 I HA 0.276 4.447 4.170 0.001 0.000 0.290 229 I C -1.384 174.999 176.117 0.443 0.000 1.032 229 I CA -0.823 60.674 61.300 0.328 0.000 1.073 229 I CB 1.861 39.888 38.000 0.044 0.000 1.251 229 I HN 0.325 nan 8.210 nan 0.000 0.426 230 L N 6.974 128.440 121.223 0.405 0.000 2.264 230 L HA 0.782 5.122 4.340 0.001 0.000 0.289 230 L C -0.250 176.742 176.870 0.203 0.000 1.044 230 L CA -0.028 54.990 54.840 0.297 0.000 0.807 230 L CB 0.913 43.058 42.059 0.143 0.000 1.192 230 L HN 0.679 nan 8.230 nan 0.000 0.425 231 A N 4.650 127.618 122.820 0.245 0.000 2.343 231 A HA 0.910 5.230 4.320 0.001 0.000 0.316 231 A C -0.672 177.022 177.584 0.183 0.000 1.104 231 A CA -0.199 51.942 52.037 0.173 0.000 0.768 231 A CB 1.210 20.321 19.000 0.185 0.000 1.213 231 A HN 0.961 nan 8.150 nan 0.000 0.456 232 A N 1.878 124.800 122.820 0.169 0.000 2.312 232 A HA 0.855 5.176 4.320 0.001 0.000 0.326 232 A C 0.323 177.945 177.584 0.063 0.000 1.172 232 A CA 0.045 52.166 52.037 0.140 0.000 0.821 232 A CB 0.530 19.638 19.000 0.180 0.000 1.166 232 A HN 1.488 nan 8.150 nan 0.000 0.493 233 T N -0.381 114.198 114.554 0.041 0.000 2.907 233 T HA 0.547 4.898 4.350 0.001 0.000 0.292 233 T C 0.002 174.678 174.700 -0.040 0.000 1.043 233 T CA -0.647 61.441 62.100 -0.019 0.000 1.003 233 T CB 1.007 69.875 68.868 0.000 0.000 1.084 233 T HN 0.376 nan 8.240 nan 0.000 0.483 234 L N 2.171 123.345 121.223 -0.083 0.000 2.922 234 L HA 0.226 4.566 4.340 0.001 0.000 0.244 234 L C 0.327 177.160 176.870 -0.062 0.000 1.324 234 L CA -0.079 54.715 54.840 -0.077 0.000 1.172 234 L CB -0.822 41.176 42.059 -0.102 0.000 1.545 234 L HN 0.764 nan 8.230 nan 0.000 0.438 235 D N -1.902 118.463 120.400 -0.057 0.000 2.804 235 D HA 0.014 4.655 4.640 0.001 0.000 0.308 235 D C 0.072 176.322 176.300 -0.084 0.000 1.371 235 D CA -0.628 53.339 54.000 -0.056 0.000 0.823 235 D CB -0.160 40.618 40.800 -0.036 0.000 1.126 235 D HN 0.076 nan 8.370 nan 0.000 0.467 236 N N -0.070 118.547 118.700 -0.139 0.000 2.735 236 N HA -0.135 4.605 4.740 0.001 0.000 0.248 236 N C -0.914 174.459 175.510 -0.229 0.000 1.083 236 N CA 1.112 53.978 53.050 -0.306 0.000 0.703 236 N CB -1.857 36.467 38.487 -0.272 0.000 1.005 236 N HN 0.372 nan 8.380 nan 0.000 0.550 237 T N 0.754 115.286 114.554 -0.036 0.000 2.928 237 T HA 0.580 4.931 4.350 0.001 0.000 0.296 237 T C 0.240 175.004 174.700 0.108 0.000 1.000 237 T CA -0.542 61.600 62.100 0.070 0.000 0.989 237 T CB 2.205 71.079 68.868 0.009 0.000 1.005 237 T HN 0.074 nan 8.240 nan 0.000 0.442 238 L N 3.069 124.334 121.223 0.070 0.000 2.317 238 L HA 0.620 4.960 4.340 0.001 0.000 0.281 238 L C -0.027 176.854 176.870 0.017 0.000 1.024 238 L CA -0.755 54.094 54.840 0.016 0.000 0.810 238 L CB 1.487 43.440 42.059 -0.177 0.000 1.240 238 L HN 0.397 nan 8.230 nan 0.000 0.427 239 K N 3.212 123.654 120.400 0.070 0.000 2.378 239 K HA 0.498 4.818 4.320 0.001 0.000 0.252 239 K C -1.434 175.208 176.600 0.069 0.000 0.931 239 K CA -0.858 55.404 56.287 -0.041 0.000 0.794 239 K CB 2.739 35.152 32.500 -0.145 0.000 1.181 239 K HN 0.229 nan 8.250 nan 0.000 0.425 240 L N 3.396 124.608 121.223 -0.018 0.000 2.257 240 L HA 0.411 4.752 4.340 0.001 0.000 0.290 240 L C -1.613 175.248 176.870 -0.015 0.000 1.044 240 L CA -0.045 54.867 54.840 0.118 0.000 0.810 240 L CB 0.219 42.373 42.059 0.158 0.000 1.193 240 L HN 0.504 nan 8.230 nan 0.000 0.425 241 W N 4.006 125.411 121.300 0.174 0.000 2.520 241 W HA 0.319 4.980 4.660 0.001 0.000 0.323 241 W C 0.095 176.799 176.519 0.309 0.000 1.062 241 W CA -0.466 56.984 57.345 0.175 0.000 1.215 241 W CB 1.025 30.568 29.460 0.138 0.000 1.340 241 W HN 0.447 nan 8.180 nan 0.000 0.516 242 D N 2.673 123.374 120.400 0.502 0.000 2.339 242 D HA -0.092 4.549 4.640 0.001 0.000 0.256 242 D C 0.540 177.083 176.300 0.406 0.000 1.214 242 D CA 0.056 54.359 54.000 0.506 0.000 0.877 242 D CB 0.765 41.773 40.800 0.347 0.000 1.111 242 D HN 0.507 nan 8.370 nan 0.000 0.478 243 Y N 4.139 124.598 120.300 0.265 0.000 2.133 243 Y HA -0.246 4.304 4.550 0.001 0.000 0.287 243 Y C 2.390 178.364 175.900 0.123 0.000 1.134 243 Y CA 2.326 60.536 58.100 0.184 0.000 1.133 243 Y CB -0.524 38.063 38.460 0.212 0.000 0.987 243 Y HN 0.479 nan 8.280 nan 0.000 0.502 244 S N -0.031 115.536 115.700 -0.221 0.000 2.374 244 S HA -0.257 4.213 4.470 0.001 0.000 0.227 244 S C 1.820 176.310 174.600 -0.184 0.000 1.037 244 S CA 1.817 59.839 58.200 -0.298 0.000 1.024 244 S CB -0.556 62.587 63.200 -0.096 0.000 0.861 244 S HN 0.581 nan 8.310 nan 0.000 0.456 245 K N 0.675 121.051 120.400 -0.039 0.000 2.361 245 K HA 0.295 4.616 4.320 0.001 0.000 0.196 245 K C 1.222 177.844 176.600 0.038 0.000 1.039 245 K CA 0.381 56.673 56.287 0.009 0.000 1.001 245 K CB -0.267 32.270 32.500 0.061 0.000 0.795 245 K HN 0.552 nan 8.250 nan 0.000 0.495 246 G N 2.645 111.487 108.800 0.069 0.000 2.221 246 G HA2 -0.323 3.637 3.960 0.001 0.000 0.265 246 G HA3 -0.323 3.637 3.960 0.001 0.000 0.265 246 G C -0.284 174.822 174.900 0.344 0.000 1.041 246 G CA 0.563 45.752 45.100 0.148 0.000 0.807 246 G HN 0.295 nan 8.290 nan 0.000 0.502 247 K N -0.524 120.095 120.400 0.364 0.000 2.324 247 K HA 0.548 4.868 4.320 0.001 0.000 0.253 247 K C 0.320 176.954 176.600 0.056 0.000 0.932 247 K CA -0.795 55.631 56.287 0.233 0.000 0.799 247 K CB 1.404 33.963 32.500 0.099 0.000 1.154 247 K HN 0.339 nan 8.250 nan 0.000 0.425 248 C N 6.677 125.705 119.300 -0.453 0.000 2.555 248 C HA 0.272 4.732 4.460 0.001 0.000 0.385 248 C C 1.340 176.074 174.990 -0.426 0.000 1.296 248 C CA -0.468 58.005 59.018 -0.908 0.000 1.757 248 C CB -1.501 25.451 27.740 -1.312 0.000 2.445 248 C HN 0.961 nan 8.230 nan 0.000 0.571 249 L N 4.387 125.422 121.223 -0.315 0.000 2.253 249 L HA 0.265 4.605 4.340 0.001 0.000 0.205 249 L C 1.037 177.754 176.870 -0.255 0.000 1.078 249 L CA 0.833 55.549 54.840 -0.208 0.000 0.805 249 L CB -0.431 41.547 42.059 -0.134 0.000 0.963 249 L HN 0.573 nan 8.230 nan 0.000 0.459 250 K N 0.091 120.293 120.400 -0.330 0.000 2.477 250 K HA 0.551 4.872 4.320 0.001 0.000 0.255 250 K C -1.066 175.172 176.600 -0.603 0.000 0.952 250 K CA -0.350 55.663 56.287 -0.457 0.000 0.826 250 K CB 2.530 34.756 32.500 -0.457 0.000 1.331 250 K HN -0.269 nan 8.250 nan 0.000 0.437 251 T N 1.589 115.704 114.554 -0.730 0.000 2.861 251 T HA 0.565 4.915 4.350 0.001 0.000 0.287 251 T C -1.242 172.916 174.700 -0.904 0.000 1.003 251 T CA -0.585 61.125 62.100 -0.650 0.000 0.977 251 T CB 0.550 69.206 68.868 -0.352 0.000 0.996 251 T HN 0.290 nan 8.240 nan 0.000 0.448 252 Y N 1.687 121.739 120.300 -0.413 0.000 2.350 252 Y HA 0.629 5.180 4.550 0.001 0.000 0.338 252 Y C 0.896 176.551 175.900 -0.408 0.000 0.961 252 Y CA -0.882 56.778 58.100 -0.733 0.000 1.100 252 Y CB 1.849 39.325 38.460 -1.639 0.000 1.179 252 Y HN 0.795 nan 8.280 nan 0.000 0.454 253 T N -1.888 112.744 114.554 0.130 0.000 2.696 253 T HA 0.739 5.090 4.350 0.001 0.000 0.291 253 T C 0.621 175.665 174.700 0.573 0.000 1.095 253 T CA -0.451 61.860 62.100 0.352 0.000 1.026 253 T CB 1.603 70.561 68.868 0.150 0.000 1.390 253 T HN 1.124 nan 8.240 nan 0.000 0.513 254 G N 0.530 109.549 108.800 0.366 0.000 2.259 254 G HA2 -0.136 3.824 3.960 0.001 0.000 0.217 254 G HA3 -0.136 3.824 3.960 0.001 0.000 0.217 254 G C 0.197 175.165 174.900 0.114 0.000 1.001 254 G CA 0.294 45.558 45.100 0.274 0.000 0.627 254 G HN 1.441 nan 8.290 nan 0.000 0.501 255 H N 0.473 119.383 119.070 -0.267 0.000 2.500 255 H HA 0.847 5.404 4.556 0.000 0.000 0.351 255 H C -0.512 174.680 175.328 -0.226 0.000 1.281 255 H CA -0.365 55.253 56.048 -0.717 0.000 1.368 255 H CB 0.849 30.040 29.762 -0.951 0.000 1.616 255 H HN 0.027 nan 8.280 nan 0.000 0.591 256 K N 0.804 121.044 120.400 -0.268 0.000 2.307 256 K HA 0.264 4.584 4.320 0.001 0.000 0.263 256 K C -0.858 175.642 176.600 -0.167 0.000 0.973 256 K CA -0.510 55.657 56.287 -0.199 0.000 0.846 256 K CB 0.567 33.043 32.500 -0.041 0.000 1.100 256 K HN 0.658 nan 8.250 nan 0.000 0.438 257 N N 2.398 120.968 118.700 -0.217 0.000 2.732 257 N HA 0.150 4.890 4.740 0.001 0.000 0.247 257 N C -0.933 174.540 175.510 -0.063 0.000 1.305 257 N CA -0.072 52.931 53.050 -0.079 0.000 0.762 257 N CB 0.632 39.094 38.487 -0.042 0.000 1.361 257 N HN 0.636 nan 8.380 nan 0.000 0.545 258 E N 0.767 120.953 120.200 -0.024 0.000 2.606 258 E HA 0.243 4.593 4.350 0.001 0.000 0.224 258 E C 0.394 176.965 176.600 -0.049 0.000 0.930 258 E CA 0.214 56.591 56.400 -0.040 0.000 1.125 258 E CB 1.004 30.682 29.700 -0.037 0.000 1.123 258 E HN 0.391 nan 8.360 nan 0.000 0.522 259 K N -0.577 119.791 120.400 -0.054 0.000 2.485 259 K HA 0.185 4.505 4.320 0.001 0.000 0.200 259 K C -0.151 176.274 176.600 -0.291 0.000 1.352 259 K CA 0.261 56.410 56.287 -0.231 0.000 0.953 259 K CB 0.825 33.077 32.500 -0.414 0.000 1.387 259 K HN -0.106 nan 8.250 nan 0.000 0.512 260 Y N 0.250 120.597 120.300 0.078 0.000 2.487 260 Y HA 0.259 4.809 4.550 0.000 0.000 0.337 260 Y C -0.036 175.924 175.900 0.099 0.000 1.076 260 Y CA -1.321 56.848 58.100 0.114 0.000 1.115 260 Y CB 1.262 39.773 38.460 0.085 0.000 1.235 260 Y HN -0.062 nan 8.280 nan 0.000 0.468 261 C N 4.507 124.009 119.300 0.338 0.000 2.311 261 C HA 0.367 4.827 4.460 0.001 0.000 0.357 261 C C 0.309 175.325 174.990 0.044 0.000 1.086 261 C CA -0.841 58.306 59.018 0.215 0.000 1.486 261 C CB -2.631 25.366 27.740 0.427 0.000 1.974 261 C HN 0.440 nan 8.230 nan 0.000 0.508 262 I N 3.433 124.003 120.570 -0.000 0.000 2.331 262 I HA 0.300 4.471 4.170 0.001 0.000 0.292 262 I C 0.185 176.087 176.117 -0.359 0.000 0.998 262 I CA -0.251 61.005 61.300 -0.073 0.000 1.267 262 I CB 0.709 38.730 38.000 0.034 0.000 1.386 262 I HN 0.399 nan 8.210 nan 0.000 0.476 263 F N 4.448 124.141 119.950 -0.429 0.000 2.506 263 F HA 0.371 4.898 4.527 0.000 0.000 0.351 263 F C 0.850 176.169 175.800 -0.802 0.000 1.136 263 F CA 0.228 57.637 58.000 -0.984 0.000 1.298 263 F CB 0.558 39.264 39.000 -0.490 0.000 1.145 263 F HN 0.472 nan 8.300 nan 0.000 0.593 264 A N 2.897 125.195 122.820 -0.870 0.000 2.479 264 A HA 0.772 5.092 4.320 0.001 0.000 0.296 264 A C -1.017 176.564 177.584 -0.005 0.000 1.121 264 A CA -0.870 51.027 52.037 -0.235 0.000 0.743 264 A CB 1.520 20.455 19.000 -0.109 0.000 1.323 264 A HN 0.748 nan 8.150 nan 0.000 0.415 265 N N -0.455 118.246 118.700 0.001 0.000 2.416 265 N HA 0.488 5.228 4.740 0.001 0.000 0.276 265 N C -1.862 173.624 175.510 -0.039 0.000 1.261 265 N CA -0.286 52.823 53.050 0.099 0.000 0.790 265 N CB 1.518 40.099 38.487 0.156 0.000 1.554 265 N HN 0.457 nan 8.380 nan 0.000 0.481 266 F N 0.742 120.788 119.950 0.159 0.000 2.391 266 F HA 0.228 4.755 4.527 0.001 0.000 0.359 266 F C 1.198 177.093 175.800 0.159 0.000 1.122 266 F CA -0.463 57.626 58.000 0.148 0.000 1.120 266 F CB 1.241 40.336 39.000 0.158 0.000 1.142 266 F HN 0.213 nan 8.300 nan 0.000 0.483 267 S N 3.109 118.991 115.700 0.304 0.000 2.452 267 S HA 0.401 4.871 4.470 0.001 0.000 0.284 267 S C 0.562 175.276 174.600 0.190 0.000 1.171 267 S CA -0.631 57.742 58.200 0.287 0.000 1.064 267 S CB 0.693 64.138 63.200 0.410 0.000 0.967 267 S HN 0.585 nan 8.310 nan 0.000 0.484 268 V N 2.793 122.804 119.914 0.162 0.000 3.502 268 V HA 0.174 4.294 4.120 0.001 0.000 0.288 268 V C 1.808 177.934 176.094 0.053 0.000 1.461 268 V CA 0.666 63.017 62.300 0.086 0.000 1.029 268 V CB -0.660 31.227 31.823 0.106 0.000 0.843 268 V HN 0.841 nan 8.190 nan 0.000 0.438 269 T N -1.429 113.182 114.554 0.094 0.000 2.867 269 T HA 0.230 4.581 4.350 0.001 0.000 0.268 269 T C 1.347 176.079 174.700 0.054 0.000 1.057 269 T CA 1.615 63.766 62.100 0.085 0.000 1.136 269 T CB -0.246 68.698 68.868 0.127 0.000 0.874 269 T HN 0.778 nan 8.240 nan 0.000 0.466 270 G N 0.784 109.615 108.800 0.051 0.000 3.267 270 G HA2 0.572 4.532 3.960 0.001 0.000 0.200 270 G HA3 0.572 4.532 3.960 0.001 0.000 0.200 270 G C 0.481 175.290 174.900 -0.152 0.000 1.603 270 G CA -0.227 44.884 45.100 0.019 0.000 0.753 270 G HN 0.609 nan 8.290 nan 0.000 0.755 271 G N 0.014 108.637 108.800 -0.294 0.000 2.664 271 G HA2 0.424 4.385 3.960 0.001 0.000 0.242 271 G HA3 0.424 4.385 3.960 0.001 0.000 0.242 271 G C -0.386 173.732 174.900 -1.304 0.000 1.225 271 G CA -0.324 44.177 45.100 -0.998 0.000 0.849 271 G HN 0.222 nan 8.290 nan 0.000 0.581 272 K N 1.058 120.840 120.400 -1.031 0.000 2.250 272 K HA 0.187 4.508 4.320 0.001 0.000 0.280 272 K C -0.863 175.501 176.600 -0.394 0.000 1.098 272 K CA 0.043 56.021 56.287 -0.515 0.000 0.916 272 K CB 0.715 33.101 32.500 -0.190 0.000 1.209 272 K HN 0.539 nan 8.250 nan 0.000 0.461 273 W N 2.803 124.176 121.300 0.122 0.000 2.736 273 W HA 0.504 5.164 4.660 0.000 0.000 0.355 273 W C 0.144 176.665 176.519 0.004 0.000 1.102 273 W CA -1.212 56.182 57.345 0.081 0.000 1.164 273 W CB 0.889 30.399 29.460 0.083 0.000 1.422 273 W HN 0.101 nan 8.180 nan 0.000 0.572 274 I N 2.355 123.035 120.570 0.184 0.000 2.412 274 I HA 0.433 4.603 4.170 0.001 0.000 0.296 274 I C -0.406 175.796 176.117 0.142 0.000 0.987 274 I CA -1.097 60.150 61.300 -0.088 0.000 1.180 274 I CB 1.164 38.786 38.000 -0.630 0.000 1.340 274 I HN 0.132 nan 8.210 nan 0.000 0.455 275 V N 4.638 124.591 119.914 0.065 0.000 2.588 275 V HA 0.619 4.739 4.120 0.001 0.000 0.304 275 V C -0.150 175.989 176.094 0.075 0.000 1.042 275 V CA -0.449 61.889 62.300 0.064 0.000 0.877 275 V CB 2.073 33.891 31.823 -0.009 0.000 0.996 275 V HN 0.857 nan 8.190 nan 0.000 0.425 276 S N 2.226 117.997 115.700 0.118 0.000 2.556 276 S HA 0.790 5.260 4.470 0.001 0.000 0.271 276 S C 0.080 174.721 174.600 0.067 0.000 1.135 276 S CA 0.082 58.340 58.200 0.096 0.000 0.858 276 S CB 1.842 65.145 63.200 0.171 0.000 1.114 276 S HN 1.165 nan 8.310 nan 0.000 0.468 277 G N 1.123 109.954 108.800 0.052 0.000 2.653 277 G HA2 0.554 4.515 3.960 0.001 0.000 0.265 277 G HA3 0.554 4.515 3.960 0.001 0.000 0.265 277 G C -0.425 174.553 174.900 0.130 0.000 1.237 277 G CA -0.146 44.992 45.100 0.064 0.000 0.946 277 G HN 0.911 nan 8.290 nan 0.000 0.522 278 S N -2.123 113.651 115.700 0.123 0.000 2.547 278 S HA 0.281 4.751 4.470 0.001 0.000 0.270 278 S C 0.125 174.785 174.600 0.099 0.000 1.150 278 S CA -0.551 57.736 58.200 0.144 0.000 0.850 278 S CB 1.681 65.008 63.200 0.212 0.000 1.118 278 S HN 0.584 nan 8.310 nan 0.000 0.461 279 E N 0.814 121.069 120.200 0.092 0.000 2.502 279 E HA 0.003 4.353 4.350 0.001 0.000 0.194 279 E C 0.059 176.709 176.600 0.083 0.000 1.062 279 E CA 0.425 56.879 56.400 0.091 0.000 0.867 279 E CB 0.066 29.851 29.700 0.141 0.000 0.888 279 E HN 0.610 nan 8.360 nan 0.000 0.510 280 D N -0.422 120.038 120.400 0.100 0.000 2.358 280 D HA -0.021 4.620 4.640 0.001 0.000 0.224 280 D C -0.180 176.180 176.300 0.101 0.000 1.123 280 D CA -0.302 53.760 54.000 0.103 0.000 0.833 280 D CB -0.062 40.815 40.800 0.128 0.000 0.946 280 D HN -0.137 nan 8.370 nan 0.000 0.505 281 N N -0.594 118.161 118.700 0.091 0.000 2.850 281 N HA -0.150 4.590 4.740 0.001 0.000 0.249 281 N C -0.829 174.750 175.510 0.114 0.000 1.060 281 N CA 0.503 53.608 53.050 0.092 0.000 0.825 281 N CB -1.763 36.779 38.487 0.091 0.000 1.132 281 N HN 0.428 nan 8.380 nan 0.000 0.564 282 L N -0.172 121.118 121.223 0.112 0.000 2.333 282 L HA 0.650 4.990 4.340 0.001 0.000 0.269 282 L C 0.433 177.322 176.870 0.031 0.000 1.010 282 L CA -1.230 53.627 54.840 0.029 0.000 0.818 282 L CB 1.991 44.005 42.059 -0.075 0.000 1.306 282 L HN -0.250 nan 8.230 nan 0.000 0.430 283 V N 1.479 121.303 119.914 -0.151 0.000 2.498 283 V HA 0.214 4.335 4.120 0.001 0.000 0.279 283 V C -0.757 175.121 176.094 -0.360 0.000 1.048 283 V CA -0.314 61.858 62.300 -0.213 0.000 0.967 283 V CB 0.717 32.294 31.823 -0.409 0.000 0.988 283 V HN 0.357 nan 8.190 nan 0.000 0.473 284 Y N 4.723 124.771 120.300 -0.418 0.000 2.330 284 Y HA 0.637 5.187 4.550 0.001 0.000 0.336 284 Y C 0.258 175.704 175.900 -0.758 0.000 1.036 284 Y CA -0.750 56.917 58.100 -0.721 0.000 1.125 284 Y CB 1.535 39.338 38.460 -1.095 0.000 1.194 284 Y HN 0.445 nan 8.280 nan 0.000 0.469 285 I N 3.494 123.654 120.570 -0.683 0.000 2.436 285 I HA 0.292 4.463 4.170 0.001 0.000 0.289 285 I C -0.996 174.874 176.117 -0.412 0.000 1.010 285 I CA -0.742 60.281 61.300 -0.462 0.000 1.098 285 I CB 1.347 39.048 38.000 -0.498 0.000 1.266 285 I HN 0.420 nan 8.210 nan 0.000 0.434 286 W N 3.849 125.106 121.300 -0.072 0.000 2.627 286 W HA 0.299 4.959 4.660 0.001 0.000 0.339 286 W C 0.154 176.805 176.519 0.219 0.000 1.058 286 W CA -0.662 56.710 57.345 0.045 0.000 1.223 286 W CB 1.596 31.091 29.460 0.058 0.000 1.389 286 W HN 0.449 nan 8.180 nan 0.000 0.541 287 N N 3.038 122.060 118.700 0.537 0.000 2.452 287 N HA -0.054 4.686 4.740 0.001 0.000 0.266 287 N C 0.793 176.583 175.510 0.467 0.000 1.209 287 N CA 0.251 53.660 53.050 0.598 0.000 0.929 287 N CB 0.990 39.756 38.487 0.465 0.000 1.063 287 N HN 0.552 nan 8.380 nan 0.000 0.472 288 L N 3.786 125.220 121.223 0.351 0.000 2.042 288 L HA -0.226 4.114 4.340 0.001 0.000 0.210 288 L C 1.985 179.043 176.870 0.312 0.000 1.076 288 L CA 1.422 56.437 54.840 0.293 0.000 0.749 288 L CB -0.001 42.161 42.059 0.173 0.000 0.893 288 L HN 0.598 nan 8.230 nan 0.000 0.432 289 Q N -0.886 119.030 119.800 0.194 0.000 2.089 289 Q HA -0.116 4.224 4.340 0.001 0.000 0.195 289 Q C 2.282 178.340 176.000 0.098 0.000 0.963 289 Q CA 2.089 57.957 55.803 0.109 0.000 0.834 289 Q CB -0.604 28.176 28.738 0.070 0.000 0.906 289 Q HN 0.671 nan 8.270 nan 0.000 0.452 290 T N -1.913 112.726 114.554 0.142 0.000 2.985 290 T HA 0.014 4.364 4.350 0.001 0.000 0.266 290 T C 0.651 175.424 174.700 0.122 0.000 1.076 290 T CA 0.870 63.039 62.100 0.116 0.000 1.135 290 T CB 0.098 69.045 68.868 0.132 0.000 0.890 290 T HN 0.356 nan 8.240 nan 0.000 0.480 291 K N 0.320 120.856 120.400 0.227 0.000 3.500 291 K HA -0.166 4.154 4.320 0.001 0.000 0.313 291 K C 0.082 176.921 176.600 0.399 0.000 1.338 291 K CA 0.980 57.429 56.287 0.270 0.000 0.963 291 K CB -1.801 30.632 32.500 -0.111 0.000 1.267 291 K HN 0.731 nan 8.250 nan 0.000 0.448 292 E N 1.488 121.885 120.200 0.327 0.000 2.360 292 E HA 0.159 4.509 4.350 0.001 0.000 0.269 292 E C -0.223 176.552 176.600 0.293 0.000 1.022 292 E CA -0.347 56.218 56.400 0.275 0.000 0.887 292 E CB 0.564 30.364 29.700 0.168 0.000 0.990 292 E HN 0.137 nan 8.360 nan 0.000 0.426 293 I N 5.388 126.054 120.570 0.160 0.000 2.581 293 I HA -0.099 4.071 4.170 0.001 0.000 0.285 293 I C 1.298 177.330 176.117 -0.143 0.000 1.129 293 I CA -0.043 61.167 61.300 -0.149 0.000 1.397 293 I CB 0.543 38.421 38.000 -0.204 0.000 1.399 293 I HN 0.493 nan 8.210 nan 0.000 0.537 294 V N 2.106 121.883 119.914 -0.228 0.000 3.565 294 V HA 0.257 4.377 4.120 0.001 0.000 0.260 294 V C 0.472 176.359 176.094 -0.346 0.000 1.231 294 V CA 0.305 62.447 62.300 -0.264 0.000 1.100 294 V CB -0.166 31.439 31.823 -0.363 0.000 0.807 294 V HN 0.854 nan 8.190 nan 0.000 0.454 295 Q N 0.117 119.662 119.800 -0.425 0.000 2.438 295 Q HA 0.512 4.852 4.340 0.001 0.000 0.272 295 Q C -1.883 173.789 176.000 -0.546 0.000 0.994 295 Q CA -0.579 54.972 55.803 -0.420 0.000 0.887 295 Q CB 2.582 31.093 28.738 -0.378 0.000 1.432 295 Q HN 0.475 nan 8.270 nan 0.000 0.392 296 K N 3.013 123.097 120.400 -0.528 0.000 2.502 296 K HA 0.474 4.794 4.320 0.001 0.000 0.254 296 K C -1.081 175.216 176.600 -0.506 0.000 0.947 296 K CA -0.382 55.506 56.287 -0.665 0.000 0.834 296 K CB 1.397 33.447 32.500 -0.751 0.000 1.112 296 K HN 0.429 nan 8.250 nan 0.000 0.427 297 L N 4.529 125.408 121.223 -0.572 0.000 2.260 297 L HA 0.239 4.580 4.340 0.001 0.000 0.289 297 L C 0.333 176.984 176.870 -0.366 0.000 1.057 297 L CA -0.573 53.888 54.840 -0.631 0.000 0.811 297 L CB 0.547 41.853 42.059 -1.255 0.000 1.184 297 L HN 0.593 nan 8.230 nan 0.000 0.429 298 Q N 2.188 121.896 119.800 -0.154 0.000 2.235 298 Q HA 0.750 5.090 4.340 0.001 0.000 0.256 298 Q C 0.286 176.395 176.000 0.183 0.000 0.951 298 Q CA -0.198 55.608 55.803 0.005 0.000 0.890 298 Q CB 2.444 31.170 28.738 -0.020 0.000 1.279 298 Q HN 0.752 nan 8.270 nan 0.000 0.444 299 G N 0.839 109.725 108.800 0.143 0.000 3.819 299 G HA2 -0.100 3.860 3.960 0.001 0.000 0.210 299 G HA3 -0.100 3.860 3.960 0.001 0.000 0.210 299 G C -0.125 174.782 174.900 0.013 0.000 1.018 299 G CA -0.465 44.689 45.100 0.090 0.000 0.882 299 G HN 0.674 nan 8.290 nan 0.000 0.377 300 H N 1.496 120.651 119.070 0.141 0.000 2.771 300 H HA 0.384 4.940 4.556 0.001 0.000 0.364 300 H C 1.211 176.567 175.328 0.046 0.000 1.133 300 H CA 1.443 57.541 56.048 0.083 0.000 1.423 300 H CB 1.497 31.310 29.762 0.086 0.000 1.425 300 H HN 0.339 nan 8.280 nan 0.000 0.606 301 T N -1.386 113.275 114.554 0.177 0.000 3.174 301 T HA 0.173 4.523 4.350 0.001 0.000 0.269 301 T C 0.077 174.818 174.700 0.067 0.000 1.017 301 T CA -0.450 61.706 62.100 0.093 0.000 0.899 301 T CB 0.330 69.235 68.868 0.061 0.000 1.077 301 T HN 0.431 nan 8.240 nan 0.000 0.552 302 D N 0.001 120.439 120.400 0.064 0.000 2.639 302 D HA 0.306 4.946 4.640 0.001 0.000 0.271 302 D C -0.663 175.613 176.300 -0.040 0.000 1.254 302 D CA -0.652 53.349 54.000 0.001 0.000 0.810 302 D CB 2.217 42.999 40.800 -0.029 0.000 1.351 302 D HN -0.050 nan 8.370 nan 0.000 0.427 303 V N 1.141 121.002 119.914 -0.089 0.000 2.678 303 V HA -0.042 4.078 4.120 0.001 0.000 0.304 303 V C 0.424 176.413 176.094 -0.175 0.000 1.086 303 V CA 0.249 62.469 62.300 -0.133 0.000 1.246 303 V CB 0.338 31.990 31.823 -0.285 0.000 0.861 303 V HN 0.294 nan 8.190 nan 0.000 0.491 304 V N 7.550 127.389 119.914 -0.124 0.000 2.338 304 V HA 0.118 4.238 4.120 0.001 0.000 0.255 304 V C 0.939 176.973 176.094 -0.100 0.000 1.082 304 V CA 0.071 62.268 62.300 -0.171 0.000 0.951 304 V CB 0.641 32.406 31.823 -0.097 0.000 1.102 304 V HN 0.829 nan 8.190 nan 0.000 0.489 305 I N 4.012 124.508 120.570 -0.124 0.000 2.716 305 I HA 0.097 4.267 4.170 0.001 0.000 0.259 305 I C 1.063 177.238 176.117 0.096 0.000 1.172 305 I CA 1.110 62.385 61.300 -0.042 0.000 1.478 305 I CB 0.463 38.414 38.000 -0.082 0.000 1.104 305 I HN 0.589 nan 8.210 nan 0.000 0.439 306 S N -0.860 114.867 115.700 0.044 0.000 2.548 306 S HA 0.698 5.169 4.470 0.001 0.000 0.276 306 S C -0.486 174.096 174.600 -0.029 0.000 1.129 306 S CA -0.167 58.077 58.200 0.072 0.000 0.931 306 S CB 0.921 64.081 63.200 -0.067 0.000 1.068 306 S HN 0.340 nan 8.310 nan 0.000 0.480 307 T N 0.994 115.529 114.554 -0.031 0.000 2.906 307 T HA 0.913 5.264 4.350 0.001 0.000 0.295 307 T C -0.587 174.103 174.700 -0.016 0.000 1.061 307 T CA -0.742 61.350 62.100 -0.012 0.000 1.000 307 T CB 1.536 70.403 68.868 -0.001 0.000 1.103 307 T HN 1.165 nan 8.240 nan 0.000 0.486 308 A N 0.645 123.507 122.820 0.070 0.000 2.515 308 A HA 0.721 5.041 4.320 0.001 0.000 0.298 308 A C -0.715 177.104 177.584 0.392 0.000 1.059 308 A CA -0.875 51.269 52.037 0.179 0.000 0.698 308 A CB 1.264 20.315 19.000 0.086 0.000 1.289 308 A HN 1.075 nan 8.150 nan 0.000 0.404 309 C N 2.212 121.743 119.300 0.386 0.000 2.322 309 C HA 0.500 4.960 4.460 0.001 0.000 0.324 309 C C 0.458 175.583 174.990 0.225 0.000 1.284 309 C CA -0.513 58.697 59.018 0.320 0.000 1.606 309 C CB 0.043 27.932 27.740 0.248 0.000 2.251 309 C HN 0.923 nan 8.230 nan 0.000 0.502 310 H N 5.614 124.547 119.070 -0.229 0.000 2.972 310 H HA 0.024 4.580 4.556 0.001 0.000 0.343 310 H C -1.260 173.957 175.328 -0.185 0.000 1.054 310 H CA -0.139 55.507 56.048 -0.670 0.000 1.412 310 H CB 1.319 30.612 29.762 -0.782 0.000 1.385 310 H HN 0.486 nan 8.280 nan 0.000 0.600 311 P HA -0.093 nan 4.420 nan 0.000 0.223 311 P C 0.943 178.264 177.300 0.035 0.000 1.151 311 P CA 1.628 64.645 63.100 -0.138 0.000 0.787 311 P CB 0.387 31.970 31.700 -0.195 0.000 0.788 312 T N -6.100 108.586 114.554 0.220 0.000 2.980 312 T HA 0.172 4.523 4.350 0.001 0.000 0.252 312 T C 0.676 175.485 174.700 0.182 0.000 0.962 312 T CA -0.171 62.047 62.100 0.198 0.000 0.932 312 T CB 0.173 69.134 68.868 0.155 0.000 1.188 312 T HN -0.124 nan 8.240 nan 0.000 0.500 313 E N 2.469 122.802 120.200 0.221 0.000 2.227 313 E HA 0.395 4.745 4.350 0.001 0.000 0.268 313 E C -0.677 175.968 176.600 0.076 0.000 0.990 313 E CA -0.732 55.674 56.400 0.011 0.000 0.856 313 E CB 0.729 30.307 29.700 -0.203 0.000 1.159 313 E HN 0.215 nan 8.360 nan 0.000 0.401 314 N N 1.844 120.591 118.700 0.078 0.000 2.971 314 N HA 0.168 4.908 4.740 0.001 0.000 0.294 314 N C -0.447 175.214 175.510 0.252 0.000 1.210 314 N CA 0.344 53.497 53.050 0.172 0.000 1.157 314 N CB -0.267 38.240 38.487 0.033 0.000 1.450 314 N HN 0.290 nan 8.380 nan 0.000 0.527 315 I N 1.694 122.449 120.570 0.307 0.000 2.499 315 I HA 0.400 4.571 4.170 0.001 0.000 0.288 315 I C -0.174 176.178 176.117 0.391 0.000 1.048 315 I CA -0.670 60.831 61.300 0.336 0.000 1.062 315 I CB 1.870 39.892 38.000 0.036 0.000 1.238 315 I HN -0.027 nan 8.210 nan 0.000 0.426 316 I N 5.063 125.908 120.570 0.458 0.000 2.412 316 I HA 0.610 4.780 4.170 0.001 0.000 0.296 316 I C 0.138 176.587 176.117 0.554 0.000 0.987 316 I CA -0.473 61.038 61.300 0.351 0.000 1.180 316 I CB 1.968 39.903 38.000 -0.108 0.000 1.340 316 I HN 0.591 nan 8.210 nan 0.000 0.455 317 A N 4.606 127.728 122.820 0.505 0.000 2.304 317 A HA 0.800 5.120 4.320 0.001 0.000 0.323 317 A C -0.336 177.376 177.584 0.212 0.000 1.195 317 A CA -0.406 51.803 52.037 0.285 0.000 0.826 317 A CB 0.981 19.933 19.000 -0.080 0.000 1.184 317 A HN 0.707 nan 8.150 nan 0.000 0.496 318 S N 0.613 116.488 115.700 0.291 0.000 2.568 318 S HA 0.935 5.406 4.470 0.001 0.000 0.293 318 S C -0.453 174.241 174.600 0.157 0.000 1.089 318 S CA -0.124 58.224 58.200 0.247 0.000 0.945 318 S CB 1.897 65.370 63.200 0.455 0.000 1.077 318 S HN 2.174 nan 8.310 nan 0.000 0.485 319 A N 0.432 123.202 122.820 -0.083 0.000 2.572 319 A HA 0.985 5.306 4.320 0.001 0.000 0.295 319 A C -0.604 176.769 177.584 -0.352 0.000 1.072 319 A CA -0.520 51.412 52.037 -0.175 0.000 0.691 319 A CB 1.196 20.133 19.000 -0.105 0.000 1.291 319 A HN 1.900 nan 8.150 nan 0.000 0.404 320 A N 0.589 123.215 122.820 -0.322 0.000 2.485 320 A HA 0.830 5.151 4.320 0.001 0.000 0.292 320 A C -0.397 177.088 177.584 -0.166 0.000 1.147 320 A CA -0.635 51.224 52.037 -0.298 0.000 0.750 320 A CB 0.583 19.379 19.000 -0.340 0.000 1.331 320 A HN 0.907 nan 8.150 nan 0.000 0.419 321 L N 0.246 121.367 121.223 -0.168 0.000 2.540 321 L HA 0.211 4.552 4.340 0.001 0.000 0.215 321 L C 2.080 178.905 176.870 -0.075 0.000 1.204 321 L CA -0.332 54.420 54.840 -0.146 0.000 0.841 321 L CB 0.228 42.155 42.059 -0.220 0.000 1.420 321 L HN 1.032 nan 8.230 nan 0.000 0.519 322 E N 0.201 120.368 120.200 -0.054 0.000 2.409 322 E HA -0.227 4.123 4.350 0.001 0.000 0.198 322 E C 1.088 177.686 176.600 -0.004 0.000 1.024 322 E CA 1.124 57.511 56.400 -0.021 0.000 0.861 322 E CB -0.571 29.121 29.700 -0.013 0.000 0.788 322 E HN 0.628 nan 8.360 nan 0.000 0.521 323 N N 0.858 119.555 118.700 -0.004 0.000 2.550 323 N HA -0.119 4.622 4.740 0.001 0.000 0.186 323 N C 1.084 176.606 175.510 0.021 0.000 1.110 323 N CA 1.284 54.340 53.050 0.010 0.000 0.912 323 N CB 0.186 38.681 38.487 0.014 0.000 0.968 323 N HN 0.276 nan 8.380 nan 0.000 0.448 324 D N -0.640 119.774 120.400 0.023 0.000 3.195 324 D HA 0.082 4.723 4.640 0.001 0.000 0.245 324 D C 0.024 176.352 176.300 0.047 0.000 1.462 324 D CA 0.617 54.648 54.000 0.052 0.000 1.259 324 D CB 0.243 41.097 40.800 0.090 0.000 1.199 324 D HN 0.024 nan 8.370 nan 0.000 0.345 325 K N 0.226 120.645 120.400 0.032 0.000 3.407 325 K HA -0.136 4.184 4.320 0.001 0.000 0.312 325 K C -0.084 176.557 176.600 0.070 0.000 1.302 325 K CA 1.086 57.398 56.287 0.041 0.000 0.931 325 K CB -2.305 30.226 32.500 0.053 0.000 1.257 325 K HN 0.498 nan 8.250 nan 0.000 0.454 326 T N -1.413 113.185 114.554 0.073 0.000 2.945 326 T HA 0.746 5.096 4.350 0.001 0.000 0.286 326 T C 0.160 174.909 174.700 0.082 0.000 1.025 326 T CA -1.026 61.106 62.100 0.054 0.000 1.039 326 T CB 1.853 70.736 68.868 0.025 0.000 1.068 326 T HN 0.158 nan 8.240 nan 0.000 0.497 327 I N 1.238 121.777 120.570 -0.052 0.000 2.412 327 I HA 0.466 4.637 4.170 0.001 0.000 0.296 327 I C 0.219 176.286 176.117 -0.084 0.000 0.987 327 I CA -0.833 60.425 61.300 -0.070 0.000 1.180 327 I CB 1.793 39.606 38.000 -0.310 0.000 1.340 327 I HN 0.540 nan 8.210 nan 0.000 0.455 328 K N 6.162 126.575 120.400 0.022 0.000 2.270 328 K HA 0.675 4.996 4.320 0.001 0.000 0.255 328 K C -1.310 175.179 176.600 -0.186 0.000 0.936 328 K CA -0.638 55.510 56.287 -0.232 0.000 0.809 328 K CB 2.170 34.370 32.500 -0.499 0.000 1.131 328 K HN 0.428 nan 8.250 nan 0.000 0.427 329 L N 3.028 124.090 121.223 -0.269 0.000 2.313 329 L HA 0.506 4.846 4.340 0.001 0.000 0.283 329 L C -1.302 175.472 176.870 -0.160 0.000 1.013 329 L CA -0.699 54.136 54.840 -0.009 0.000 0.816 329 L CB 0.780 42.968 42.059 0.214 0.000 1.236 329 L HN 0.530 nan 8.230 nan 0.000 0.419 330 W N 3.109 124.517 121.300 0.180 0.000 2.819 330 W HA 0.655 5.315 4.660 0.000 0.000 0.337 330 W C -0.361 176.346 176.519 0.313 0.000 1.077 330 W CA -0.742 56.721 57.345 0.196 0.000 1.226 330 W CB 1.716 31.297 29.460 0.201 0.000 1.419 330 W HN 0.214 nan 8.180 nan 0.000 0.502 331 K N 1.458 122.108 120.400 0.417 0.000 2.427 331 K HA 0.715 5.035 4.320 0.001 0.000 0.252 331 K C -0.803 175.713 176.600 -0.140 0.000 0.931 331 K CA -0.458 55.934 56.287 0.175 0.000 0.793 331 K CB 2.100 34.648 32.500 0.080 0.000 1.211 331 K HN 0.362 nan 8.250 nan 0.000 0.426 332 S N 1.657 117.032 115.700 -0.542 0.000 2.607 332 S HA 0.281 4.751 4.470 0.001 0.000 0.303 332 S C -0.038 174.387 174.600 -0.292 0.000 1.086 332 S CA -0.704 57.104 58.200 -0.654 0.000 0.995 332 S CB 1.177 63.545 63.200 -1.387 0.000 1.084 332 S HN 0.726 nan 8.310 nan 0.000 0.507 333 D N 0.753 121.040 120.400 -0.189 0.000 2.277 333 D HA 0.099 4.739 4.640 0.001 0.000 0.208 333 D C 0.921 177.195 176.300 -0.043 0.000 0.962 333 D CA 0.793 54.738 54.000 -0.091 0.000 0.865 333 D CB -0.151 40.614 40.800 -0.059 0.000 0.939 333 D HN 0.617 nan 8.370 nan 0.000 0.510 334 C N 0.000 119.286 119.300 -0.024 0.000 2.653 334 C HA 0.000 4.460 4.460 0.001 0.000 0.325 334 C CA 0.000 59.081 59.018 0.104 0.000 1.963 334 C CB 0.000 27.826 27.740 0.143 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568