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 1q5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISTHPD LNIRGGASFV DATA SEQUENCE PGEPSTQDGN GHGTHVAGTI AALDNSIGVL GVAPSAELYA VKVLGASGSG DATA SEQUENCE AISSIAQGLE WAGNNGMHVA NLSLGSPSPS ATLEQAVNSA TSRGVLVVAA DATA SEQUENCE SGNEGAGSID YPARYANAMA VGATDQNNNR ASFSQYGAGL DIVAPGVNVQ DATA SEQUENCE STYPGSTYAS LNGTXMATPH VAGAAALVKQ KNPSWSNVQI RNHLKNTATS DATA SEQUENCE LGSTNLYGSG LVNAEAATR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 Q N 1.198 120.975 119.800 -0.039 0.000 2.243 2 Q HA 0.676 5.021 4.340 0.008 0.000 0.252 2 Q C 0.020 175.988 176.000 -0.054 0.000 0.909 2 Q CA 0.012 55.782 55.803 -0.054 0.000 0.922 2 Q CB 1.003 29.723 28.738 -0.030 0.000 1.215 2 Q HN 1.192 nan 8.270 nan 0.000 0.427 3 S N 1.481 117.133 115.700 -0.079 0.000 2.566 3 S HA 0.637 5.112 4.470 0.008 0.000 0.298 3 S C -0.726 173.856 174.600 -0.030 0.000 1.083 3 S CA -0.877 57.295 58.200 -0.047 0.000 0.978 3 S CB 1.754 64.926 63.200 -0.048 0.000 1.073 3 S HN 0.408 nan 8.310 nan 0.000 0.491 4 V N 2.736 122.651 119.914 0.002 0.000 2.318 4 V HA 0.386 4.511 4.120 0.008 0.000 0.271 4 V C -2.301 173.816 176.094 0.038 0.000 1.030 4 V CA -1.658 60.654 62.300 0.019 0.000 0.844 4 V CB 0.154 31.998 31.823 0.035 0.000 1.015 4 V HN 0.785 nan 8.190 nan 0.000 0.460 5 P HA -0.048 nan 4.420 nan 0.000 0.266 5 P C 1.044 178.378 177.300 0.057 0.000 1.193 5 P CA -0.172 62.952 63.100 0.040 0.000 0.770 5 P CB 0.458 32.147 31.700 -0.018 0.000 0.836 6 W N 2.423 123.755 121.300 0.054 0.000 2.338 6 W HA -0.147 4.519 4.660 0.010 0.000 0.304 6 W C 1.343 177.896 176.519 0.057 0.000 1.212 6 W CA 1.509 58.881 57.345 0.044 0.000 1.264 6 W CB -2.018 27.461 29.460 0.032 0.000 1.142 6 W HN 0.421 nan 8.180 nan 0.000 0.512 7 G N 2.315 110.550 108.800 -0.942 0.000 2.440 7 G HA2 -0.255 3.710 3.960 0.008 0.000 0.218 7 G HA3 -0.255 3.710 3.960 0.008 0.000 0.218 7 G C 1.508 176.280 174.900 -0.214 0.000 1.154 7 G CA 1.753 46.325 45.100 -0.880 0.000 0.767 7 G HN 0.175 nan 8.290 nan 0.000 0.552 8 I N 1.409 121.948 120.570 -0.052 0.000 2.226 8 I HA -0.109 4.066 4.170 0.008 0.000 0.245 8 I C 2.859 178.976 176.117 0.000 0.000 1.100 8 I CA 1.239 62.551 61.300 0.019 0.000 1.374 8 I CB -1.255 36.751 38.000 0.009 0.000 1.057 8 I HN 0.103 nan 8.210 nan 0.000 0.413 9 S N 0.376 116.084 115.700 0.013 0.000 2.383 9 S HA -0.169 4.306 4.470 0.008 0.000 0.227 9 S C 2.070 176.692 174.600 0.037 0.000 1.026 9 S CA 1.081 59.301 58.200 0.034 0.000 0.981 9 S CB -0.159 63.088 63.200 0.079 0.000 0.818 9 S HN 0.278 nan 8.310 nan 0.000 0.472 10 R N 1.968 122.497 120.500 0.049 0.000 2.083 10 R HA -0.072 4.273 4.340 0.008 0.000 0.237 10 R C 2.007 178.307 176.300 -0.000 0.000 1.137 10 R CA 1.955 58.093 56.100 0.063 0.000 0.951 10 R CB -1.006 29.361 30.300 0.111 0.000 0.851 10 R HN 0.404 nan 8.270 nan 0.000 0.434 11 V N -0.997 118.896 119.914 -0.035 0.000 3.573 11 V HA 0.104 4.229 4.120 0.008 0.000 0.270 11 V C 0.146 176.226 176.094 -0.023 0.000 1.221 11 V CA 0.848 63.134 62.300 -0.024 0.000 1.163 11 V CB -0.802 31.018 31.823 -0.006 0.000 0.847 11 V HN 0.540 nan 8.190 nan 0.000 0.468 12 Q N -0.961 118.821 119.800 -0.031 0.000 2.494 12 Q HA -0.310 4.035 4.340 0.008 0.000 0.272 12 Q C 1.455 177.387 176.000 -0.113 0.000 1.145 12 Q CA 0.614 56.385 55.803 -0.054 0.000 0.943 12 Q CB -2.030 26.685 28.738 -0.037 0.000 1.338 12 Q HN 0.941 nan 8.270 nan 0.000 0.492 13 A N 0.458 123.189 122.820 -0.150 0.000 1.892 13 A HA -0.139 4.186 4.320 0.008 0.000 0.218 13 A C -0.499 176.685 177.584 -0.666 0.000 1.188 13 A CA 1.922 53.761 52.037 -0.332 0.000 0.631 13 A CB -1.024 17.842 19.000 -0.223 0.000 0.822 13 A HN 0.394 nan 8.150 nan 0.000 0.447 14 P HA -0.141 nan 4.420 nan 0.000 0.218 14 P C 1.660 178.844 177.300 -0.193 0.000 1.148 14 P CA 1.856 64.766 63.100 -0.316 0.000 0.822 14 P CB -0.151 31.503 31.700 -0.077 0.000 0.784 15 A N 0.103 122.835 122.820 -0.146 0.000 1.908 15 A HA -0.156 4.169 4.320 0.008 0.000 0.218 15 A C 2.345 179.888 177.584 -0.069 0.000 1.181 15 A CA 2.319 54.310 52.037 -0.076 0.000 0.627 15 A CB -1.584 17.382 19.000 -0.056 0.000 0.818 15 A HN 0.221 nan 8.150 nan 0.000 0.445 16 A N -0.743 122.005 122.820 -0.121 0.000 1.873 16 A HA -0.129 4.196 4.320 0.008 0.000 0.215 16 A C 1.872 179.472 177.584 0.027 0.000 1.186 16 A CA 1.504 53.508 52.037 -0.056 0.000 0.616 16 A CB -1.042 17.924 19.000 -0.057 0.000 0.823 16 A HN 0.760 nan 8.150 nan 0.000 0.442 17 H N -0.253 118.815 119.070 -0.002 0.000 2.422 17 H HA -0.083 4.478 4.556 0.009 0.000 0.298 17 H C 1.705 177.030 175.328 -0.005 0.000 1.098 17 H CA 1.172 57.217 56.048 -0.004 0.000 1.315 17 H CB -0.134 29.626 29.762 -0.003 0.000 1.382 17 H HN 0.580 nan 8.280 nan 0.000 0.523 18 N N 0.754 119.515 118.700 0.101 0.000 2.512 18 N HA -0.051 4.694 4.740 0.008 0.000 0.183 18 N C 1.077 176.608 175.510 0.034 0.000 1.073 18 N CA 0.118 53.200 53.050 0.054 0.000 0.911 18 N CB 0.195 38.700 38.487 0.030 0.000 0.964 18 N HN 0.374 nan 8.380 nan 0.000 0.447 19 R N 0.084 120.603 120.500 0.031 0.000 2.317 19 R HA 0.106 4.451 4.340 0.008 0.000 0.208 19 R C 0.858 177.169 176.300 0.018 0.000 0.914 19 R CA 0.289 56.399 56.100 0.016 0.000 1.060 19 R CB 0.611 30.915 30.300 0.007 0.000 1.015 19 R HN 0.150 nan 8.270 nan 0.000 0.498 20 G N 1.446 110.266 108.800 0.033 0.000 2.141 20 G HA2 -0.242 3.723 3.960 0.008 0.000 0.242 20 G HA3 -0.242 3.723 3.960 0.008 0.000 0.242 20 G C -0.046 174.868 174.900 0.023 0.000 0.982 20 G CA -0.336 44.777 45.100 0.022 0.000 0.662 20 G HN 0.178 nan 8.290 nan 0.000 0.527 21 L N 1.428 122.681 121.223 0.050 0.000 2.265 21 L HA 0.612 4.957 4.340 0.008 0.000 0.289 21 L C 1.297 178.232 176.870 0.110 0.000 1.033 21 L CA 0.194 55.064 54.840 0.049 0.000 0.814 21 L CB 1.616 43.694 42.059 0.032 0.000 1.203 21 L HN 0.321 nan 8.230 nan 0.000 0.423 22 T N -2.795 111.787 114.554 0.047 0.000 3.087 22 T HA 0.268 4.623 4.350 0.008 0.000 0.283 22 T C 1.048 175.752 174.700 0.006 0.000 0.956 22 T CA 0.303 62.407 62.100 0.007 0.000 0.894 22 T CB 0.851 69.668 68.868 -0.086 0.000 1.160 22 T HN 0.798 nan 8.240 nan 0.000 0.532 23 G N 1.401 110.211 108.800 0.017 0.000 2.157 23 G HA2 -0.257 3.708 3.960 0.008 0.000 0.239 23 G HA3 -0.257 3.708 3.960 0.008 0.000 0.239 23 G C 0.168 175.075 174.900 0.011 0.000 0.982 23 G CA 0.065 45.175 45.100 0.017 0.000 0.650 23 G HN 0.858 nan 8.290 nan 0.000 0.527 24 S N 0.183 115.883 115.700 -0.001 0.000 2.575 24 S HA 0.433 4.908 4.470 0.008 0.000 0.295 24 S C 1.813 176.417 174.600 0.007 0.000 1.267 24 S CA 1.923 60.124 58.200 0.002 0.000 1.074 24 S CB 0.028 63.223 63.200 -0.009 0.000 0.829 24 S HN 2.220 nan 8.310 nan 0.000 0.497 25 G N 2.920 111.741 108.800 0.035 0.000 2.159 25 G HA2 -0.213 3.752 3.960 0.008 0.000 0.256 25 G HA3 -0.213 3.752 3.960 0.008 0.000 0.256 25 G C -0.020 174.926 174.900 0.076 0.000 0.977 25 G CA 0.122 45.254 45.100 0.052 0.000 0.652 25 G HN 0.965 nan 8.290 nan 0.000 0.531 26 V N 0.794 120.760 119.914 0.086 0.000 2.398 26 V HA 0.491 4.616 4.120 0.008 0.000 0.286 26 V C 0.363 176.638 176.094 0.301 0.000 1.026 26 V CA -0.757 61.629 62.300 0.145 0.000 0.868 26 V CB 1.690 33.531 31.823 0.029 0.000 0.982 26 V HN 0.294 nan 8.190 nan 0.000 0.443 27 K N 3.730 124.423 120.400 0.488 0.000 2.211 27 K HA 0.686 5.011 4.320 0.008 0.000 0.275 27 K C -1.137 175.623 176.600 0.267 0.000 1.024 27 K CA -0.471 56.017 56.287 0.334 0.000 0.887 27 K CB 1.857 34.410 32.500 0.089 0.000 1.084 27 K HN 0.456 nan 8.250 nan 0.000 0.463 28 V N 2.261 122.358 119.914 0.305 0.000 2.483 28 V HA 0.445 4.570 4.120 0.008 0.000 0.297 28 V C -0.484 175.786 176.094 0.294 0.000 1.027 28 V CA -1.032 61.412 62.300 0.240 0.000 0.855 28 V CB 1.552 33.483 31.823 0.180 0.000 0.995 28 V HN 0.882 nan 8.190 nan 0.000 0.424 29 A N 4.598 127.568 122.820 0.251 0.000 2.274 29 A HA 0.777 5.102 4.320 0.008 0.000 0.309 29 A C -0.467 177.230 177.584 0.188 0.000 1.226 29 A CA -0.467 51.739 52.037 0.282 0.000 0.853 29 A CB 1.129 20.323 19.000 0.323 0.000 1.146 29 A HN 0.706 nan 8.150 nan 0.000 0.518 30 V N 4.344 124.351 119.914 0.155 0.000 2.318 30 V HA 0.185 4.310 4.120 0.008 0.000 0.271 30 V C -0.524 175.623 176.094 0.088 0.000 1.030 30 V CA -0.188 62.175 62.300 0.105 0.000 0.844 30 V CB 0.637 32.506 31.823 0.077 0.000 1.015 30 V HN 0.701 nan 8.190 nan 0.000 0.460 31 L N 5.937 127.215 121.223 0.092 0.000 2.312 31 L HA 0.522 4.867 4.340 0.008 0.000 0.287 31 L C 0.266 177.175 176.870 0.065 0.000 1.091 31 L CA 0.957 55.845 54.840 0.079 0.000 0.846 31 L CB 0.037 42.148 42.059 0.088 0.000 1.219 31 L HN 0.684 nan 8.230 nan 0.000 0.439 32 D N -0.427 120.004 120.400 0.051 0.000 3.831 32 D HA 0.122 4.767 4.640 0.008 0.000 0.327 32 D C 0.741 177.059 176.300 0.031 0.000 1.505 32 D CA 0.445 54.474 54.000 0.047 0.000 0.976 32 D CB 1.229 42.069 40.800 0.068 0.000 1.421 32 D HN 0.278 nan 8.370 nan 0.000 0.624 33 T N -0.941 113.633 114.554 0.034 0.000 3.148 33 T HA 0.486 4.841 4.350 0.008 0.000 0.253 33 T C 0.991 175.687 174.700 -0.007 0.000 1.134 33 T CA 0.995 63.105 62.100 0.016 0.000 1.051 33 T CB -0.191 68.698 68.868 0.036 0.000 0.959 33 T HN 0.822 nan 8.240 nan 0.000 0.525 34 G N 0.741 109.534 108.800 -0.011 0.000 2.462 34 G HA2 0.141 4.106 3.960 0.008 0.000 0.685 34 G HA3 0.141 4.106 3.960 0.008 0.000 0.685 34 G C -1.334 173.548 174.900 -0.031 0.000 1.295 34 G CA -0.722 44.356 45.100 -0.036 0.000 0.941 34 G HN 0.545 nan 8.290 nan 0.000 0.554 35 I N 0.607 121.151 120.570 -0.044 0.000 2.500 35 I HA 0.401 4.576 4.170 0.008 0.000 0.286 35 I C 0.332 176.418 176.117 -0.052 0.000 1.063 35 I CA -0.709 60.564 61.300 -0.045 0.000 1.062 35 I CB 2.065 40.042 38.000 -0.039 0.000 1.223 35 I HN 0.449 nan 8.210 nan 0.000 0.435 36 S N 3.252 118.918 115.700 -0.056 0.000 2.565 36 S HA 0.215 4.690 4.470 0.008 0.000 0.276 36 S C 0.317 174.910 174.600 -0.011 0.000 1.326 36 S CA -0.330 57.842 58.200 -0.046 0.000 1.045 36 S CB 0.910 64.074 63.200 -0.061 0.000 0.918 36 S HN 0.570 nan 8.310 nan 0.000 0.505 37 T N 4.570 119.114 114.554 -0.016 0.000 2.905 37 T HA 0.016 4.371 4.350 0.008 0.000 0.299 37 T C -0.083 174.640 174.700 0.038 0.000 1.024 37 T CA 0.725 62.823 62.100 -0.003 0.000 1.151 37 T CB -0.231 68.620 68.868 -0.028 0.000 0.987 37 T HN 0.571 nan 8.240 nan 0.000 0.535 38 H N 3.744 122.774 119.070 -0.065 0.000 3.038 38 H HA 0.246 4.806 4.556 0.008 0.000 0.362 38 H C -2.265 173.037 175.328 -0.045 0.000 1.167 38 H CA -1.862 54.142 56.048 -0.073 0.000 1.197 38 H CB 2.411 32.115 29.762 -0.096 0.000 1.840 38 H HN 0.286 nan 8.280 nan 0.000 0.540 39 P HA -0.088 nan 4.420 nan 0.000 0.221 39 P C 0.624 178.027 177.300 0.171 0.000 1.145 39 P CA 1.136 64.258 63.100 0.037 0.000 0.795 39 P CB 0.440 32.120 31.700 -0.035 0.000 0.775 40 D N -1.204 119.434 120.400 0.395 0.000 2.368 40 D HA 0.188 4.833 4.640 0.008 0.000 0.218 40 D C 0.191 176.552 176.300 0.101 0.000 1.112 40 D CA 0.086 54.231 54.000 0.242 0.000 0.834 40 D CB -0.100 40.897 40.800 0.329 0.000 0.953 40 D HN 0.116 nan 8.370 nan 0.000 0.505 41 L N -0.046 121.233 121.223 0.093 0.000 2.354 41 L HA 0.479 4.824 4.340 0.008 0.000 0.264 41 L C -0.284 176.588 176.870 0.003 0.000 1.008 41 L CA -1.123 53.723 54.840 0.011 0.000 0.819 41 L CB 1.829 43.874 42.059 -0.024 0.000 1.339 41 L HN -0.304 nan 8.230 nan 0.000 0.420 42 N N 2.215 120.899 118.700 -0.026 0.000 2.626 42 N HA 0.433 5.178 4.740 0.008 0.000 0.249 42 N C -1.271 174.190 175.510 -0.081 0.000 1.021 42 N CA -0.306 52.718 53.050 -0.043 0.000 0.886 42 N CB 0.667 39.131 38.487 -0.039 0.000 1.149 42 N HN 0.479 nan 8.380 nan 0.000 0.517 43 I N 3.779 124.298 120.570 -0.086 0.000 2.301 43 I HA 0.273 4.448 4.170 0.008 0.000 0.292 43 I C 1.427 177.437 176.117 -0.179 0.000 1.046 43 I CA -0.655 60.569 61.300 -0.127 0.000 1.282 43 I CB 0.990 38.937 38.000 -0.088 0.000 1.409 43 I HN 0.213 nan 8.210 nan 0.000 0.484 44 R N 4.294 124.591 120.500 -0.338 0.000 2.161 44 R HA 0.317 4.662 4.340 0.008 0.000 0.213 44 R C 0.819 176.970 176.300 -0.247 0.000 1.055 44 R CA 0.182 56.061 56.100 -0.368 0.000 0.996 44 R CB -0.098 29.812 30.300 -0.650 0.000 0.901 44 R HN 0.877 nan 8.270 nan 0.000 0.456 45 G N -1.938 106.730 108.800 -0.219 0.000 2.336 45 G HA2 0.407 4.372 3.960 0.008 0.000 0.286 45 G HA3 0.407 4.372 3.960 0.008 0.000 0.286 45 G C -0.845 174.156 174.900 0.168 0.000 1.269 45 G CA -0.085 45.076 45.100 0.101 0.000 0.873 45 G HN 0.438 nan 8.290 nan 0.000 0.494 46 G N -1.910 107.033 108.800 0.239 0.000 2.340 46 G HA2 0.692 4.657 3.960 0.008 0.000 0.282 46 G HA3 0.692 4.657 3.960 0.008 0.000 0.282 46 G C -0.695 174.008 174.900 -0.328 0.000 1.312 46 G CA 1.062 46.095 45.100 -0.111 0.000 0.942 46 G HN 2.577 nan 8.290 nan 0.000 0.495 47 A N -1.349 121.103 122.820 -0.613 0.000 2.612 47 A HA 0.979 5.304 4.320 0.008 0.000 0.293 47 A C -0.469 176.694 177.584 -0.703 0.000 1.075 47 A CA 0.602 52.221 52.037 -0.698 0.000 0.680 47 A CB 1.328 19.704 19.000 -1.040 0.000 1.279 47 A HN 2.260 nan 8.150 nan 0.000 0.411 48 S N -0.285 114.975 115.700 -0.733 0.000 2.502 48 S HA 0.731 5.206 4.470 0.008 0.000 0.304 48 S C -1.087 173.026 174.600 -0.811 0.000 1.097 48 S CA -0.365 57.504 58.200 -0.550 0.000 1.045 48 S CB 0.270 63.293 63.200 -0.295 0.000 1.019 48 S HN 0.676 nan 8.310 nan 0.000 0.481 49 F N 3.264 123.156 119.950 -0.096 0.000 2.698 49 F HA 0.368 4.897 4.527 0.004 0.000 0.304 49 F C -0.012 175.765 175.800 -0.039 0.000 1.108 49 F CA -0.330 57.635 58.000 -0.058 0.000 1.263 49 F CB 0.907 39.878 39.000 -0.048 0.000 1.013 49 F HN 0.303 nan 8.300 nan 0.000 0.532 50 V N 3.638 123.558 119.914 0.011 0.000 2.333 50 V HA 0.319 4.444 4.120 0.008 0.000 0.274 50 V C -2.085 174.003 176.094 -0.010 0.000 1.028 50 V CA -2.037 60.271 62.300 0.014 0.000 0.851 50 V CB 0.938 32.760 31.823 -0.002 0.000 1.000 50 V HN -0.067 nan 8.190 nan 0.000 0.456 51 P HA 0.266 nan 4.420 nan 0.000 0.271 51 P C 0.941 178.235 177.300 -0.010 0.000 1.220 51 P CA 0.913 64.012 63.100 -0.002 0.000 0.768 51 P CB 1.066 32.773 31.700 0.011 0.000 0.848 52 G N 2.624 111.413 108.800 -0.018 0.000 2.213 52 G HA2 -0.207 3.758 3.960 0.008 0.000 0.236 52 G HA3 -0.207 3.758 3.960 0.008 0.000 0.236 52 G C -0.042 174.842 174.900 -0.027 0.000 0.991 52 G CA -0.269 44.819 45.100 -0.019 0.000 0.629 52 G HN 0.592 nan 8.290 nan 0.000 0.517 53 E N 0.583 120.761 120.200 -0.037 0.000 3.386 53 E HA 0.213 4.568 4.350 0.008 0.000 0.236 53 E C -1.935 174.621 176.600 -0.073 0.000 1.227 53 E CA -1.443 54.928 56.400 -0.048 0.000 0.970 53 E CB 1.901 31.574 29.700 -0.046 0.000 1.343 53 E HN 0.239 nan 8.360 nan 0.000 0.397 54 P HA -0.152 nan 4.420 nan 0.000 0.222 54 P C 0.799 178.032 177.300 -0.110 0.000 1.147 54 P CA 0.881 63.925 63.100 -0.095 0.000 0.790 54 P CB 0.349 32.007 31.700 -0.070 0.000 0.780 55 S N -0.162 115.484 115.700 -0.090 0.000 2.610 55 S HA 0.234 4.709 4.470 0.008 0.000 0.273 55 S C 1.296 175.834 174.600 -0.103 0.000 1.274 55 S CA -0.006 58.141 58.200 -0.088 0.000 1.023 55 S CB 0.425 63.586 63.200 -0.065 0.000 0.962 55 S HN 0.169 nan 8.310 nan 0.000 0.523 56 T N 0.934 115.425 114.554 -0.105 0.000 3.107 56 T HA 0.184 4.539 4.350 0.008 0.000 0.249 56 T C 0.540 175.192 174.700 -0.080 0.000 1.096 56 T CA -0.162 61.873 62.100 -0.109 0.000 1.012 56 T CB -0.099 68.696 68.868 -0.122 0.000 0.977 56 T HN 0.544 nan 8.240 nan 0.000 0.527 57 Q N 2.347 122.105 119.800 -0.070 0.000 2.432 57 Q HA 0.213 4.558 4.340 0.008 0.000 0.264 57 Q C -0.505 175.459 176.000 -0.061 0.000 1.035 57 Q CA 0.203 55.969 55.803 -0.061 0.000 0.908 57 Q CB 0.551 29.255 28.738 -0.056 0.000 1.280 57 Q HN 0.396 nan 8.270 nan 0.000 0.455 58 D N -0.348 120.013 120.400 -0.066 0.000 2.317 58 D HA 0.292 4.937 4.640 0.008 0.000 0.234 58 D C 0.493 176.748 176.300 -0.076 0.000 1.112 58 D CA -0.348 53.611 54.000 -0.068 0.000 0.840 58 D CB 0.823 41.575 40.800 -0.080 0.000 1.078 58 D HN 0.592 nan 8.370 nan 0.000 0.486 59 G N 3.544 112.312 108.800 -0.055 0.000 3.189 59 G HA2 -0.118 3.847 3.960 0.008 0.000 0.225 59 G HA3 -0.118 3.847 3.960 0.008 0.000 0.225 59 G C 0.999 175.874 174.900 -0.042 0.000 1.159 59 G CA -0.222 44.848 45.100 -0.050 0.000 0.763 59 G HN 0.529 nan 8.290 nan 0.000 0.549 60 N N -0.023 118.653 118.700 -0.040 0.000 2.684 60 N HA 0.152 4.897 4.740 0.008 0.000 0.220 60 N C 1.699 177.176 175.510 -0.055 0.000 1.037 60 N CA 1.563 54.615 53.050 0.004 0.000 0.975 60 N CB 0.584 39.110 38.487 0.065 0.000 1.426 60 N HN 0.288 nan 8.380 nan 0.000 0.450 61 G N -0.250 108.459 108.800 -0.150 0.000 2.380 61 G HA2 -0.193 3.772 3.960 0.008 0.000 0.197 61 G HA3 -0.193 3.772 3.960 0.008 0.000 0.197 61 G C 0.763 175.581 174.900 -0.136 0.000 1.001 61 G CA 0.430 45.274 45.100 -0.426 0.000 0.668 61 G HN 0.466 nan 8.290 nan 0.000 0.483 62 H N 0.582 119.660 119.070 0.013 0.000 2.290 62 H HA 0.089 4.650 4.556 0.008 0.000 0.298 62 H C 2.851 178.225 175.328 0.076 0.000 1.087 62 H CA 3.023 59.112 56.048 0.069 0.000 1.291 62 H CB -0.352 29.431 29.762 0.035 0.000 1.369 62 H HN 0.456 nan 8.280 nan 0.000 0.492 63 G N -0.997 107.889 108.800 0.142 0.000 2.440 63 G HA2 -0.277 3.688 3.960 0.008 0.000 0.218 63 G HA3 -0.277 3.688 3.960 0.008 0.000 0.218 63 G C 1.732 176.655 174.900 0.038 0.000 1.154 63 G CA 1.513 46.661 45.100 0.079 0.000 0.767 63 G HN 0.383 nan 8.290 nan 0.000 0.552 64 T N -0.281 114.268 114.554 -0.007 0.000 2.746 64 T HA -0.117 4.238 4.350 0.008 0.000 0.267 64 T C 2.026 176.708 174.700 -0.030 0.000 1.039 64 T CA 1.253 63.320 62.100 -0.055 0.000 1.142 64 T CB -0.374 68.416 68.868 -0.130 0.000 0.866 64 T HN 0.390 nan 8.240 nan 0.000 0.444 65 H N 0.912 119.970 119.070 -0.019 0.000 2.293 65 H HA -0.039 4.522 4.556 0.008 0.000 0.300 65 H C 2.316 177.642 175.328 -0.004 0.000 1.082 65 H CA 1.559 57.623 56.048 0.027 0.000 1.308 65 H CB -0.505 29.300 29.762 0.073 0.000 1.375 65 H HN 0.140 nan 8.280 nan 0.000 0.495 66 V N 1.493 121.509 119.914 0.170 0.000 2.282 66 V HA -0.311 3.814 4.120 0.008 0.000 0.249 66 V C 3.083 179.181 176.094 0.006 0.000 1.057 66 V CA 1.841 64.203 62.300 0.104 0.000 1.032 66 V CB -1.308 30.592 31.823 0.129 0.000 0.645 66 V HN 0.598 nan 8.190 nan 0.000 0.447 67 A N 0.392 123.208 122.820 -0.007 0.000 1.908 67 A HA -0.130 4.195 4.320 0.008 0.000 0.218 67 A C 2.393 179.927 177.584 -0.083 0.000 1.181 67 A CA 2.025 54.041 52.037 -0.035 0.000 0.627 67 A CB -1.180 17.799 19.000 -0.036 0.000 0.818 67 A HN 0.565 nan 8.150 nan 0.000 0.445 68 G N -1.595 107.122 108.800 -0.137 0.000 2.443 68 G HA2 -0.056 3.909 3.960 0.008 0.000 0.219 68 G HA3 -0.056 3.909 3.960 0.008 0.000 0.219 68 G C 1.468 176.269 174.900 -0.165 0.000 1.131 68 G CA 1.490 46.490 45.100 -0.167 0.000 0.775 68 G HN 0.438 nan 8.290 nan 0.000 0.547 69 T N 1.290 115.727 114.554 -0.196 0.000 2.821 69 T HA -0.006 4.349 4.350 0.008 0.000 0.267 69 T C 2.365 176.941 174.700 -0.207 0.000 1.046 69 T CA 0.791 62.737 62.100 -0.257 0.000 1.139 69 T CB -0.079 68.583 68.868 -0.343 0.000 0.871 69 T HN 0.283 nan 8.240 nan 0.000 0.454 70 I N 0.805 121.303 120.570 -0.121 0.000 2.193 70 I HA 0.006 4.181 4.170 0.008 0.000 0.240 70 I C 1.956 178.050 176.117 -0.040 0.000 1.084 70 I CA 1.123 62.387 61.300 -0.060 0.000 1.365 70 I CB -0.080 37.914 38.000 -0.010 0.000 1.064 70 I HN 0.151 nan 8.210 nan 0.000 0.410 71 A N 0.347 123.139 122.820 -0.047 0.000 2.573 71 A HA 0.678 5.003 4.320 0.008 0.000 0.269 71 A C 0.417 177.971 177.584 -0.049 0.000 0.901 71 A CA -0.308 51.706 52.037 -0.038 0.000 1.066 71 A CB -0.303 18.684 19.000 -0.022 0.000 1.221 71 A HN 0.163 nan 8.150 nan 0.000 0.483 72 A N 0.624 123.408 122.820 -0.060 0.000 2.546 72 A HA 0.473 4.798 4.320 0.008 0.000 0.243 72 A C 0.442 178.007 177.584 -0.033 0.000 1.063 72 A CA 0.143 52.153 52.037 -0.045 0.000 0.757 72 A CB -0.217 18.757 19.000 -0.042 0.000 0.991 72 A HN 0.637 nan 8.150 nan 0.000 0.503 73 L N 1.725 122.939 121.223 -0.015 0.000 2.485 73 L HA 0.050 4.395 4.340 0.008 0.000 0.275 73 L C 0.445 177.297 176.870 -0.029 0.000 1.207 73 L CA -0.142 54.685 54.840 -0.023 0.000 0.855 73 L CB 0.275 42.334 42.059 0.000 0.000 1.114 73 L HN 0.727 nan 8.230 nan 0.000 0.485 74 D N 2.992 123.358 120.400 -0.057 0.000 2.393 74 D HA 0.219 4.864 4.640 0.008 0.000 0.232 74 D C -0.385 175.894 176.300 -0.034 0.000 1.192 74 D CA -0.171 53.793 54.000 -0.061 0.000 0.882 74 D CB 0.252 40.981 40.800 -0.120 0.000 1.038 74 D HN 0.638 nan 8.370 nan 0.000 0.499 75 N N 0.229 118.920 118.700 -0.016 0.000 3.667 75 N HA 0.199 4.944 4.740 0.008 0.000 0.347 75 N C -0.368 175.140 175.510 -0.002 0.000 1.550 75 N CA -0.615 52.431 53.050 -0.006 0.000 0.731 75 N CB 0.070 38.559 38.487 0.004 0.000 2.741 75 N HN -0.063 nan 8.380 nan 0.000 0.555 76 S N -0.715 114.987 115.700 0.003 0.000 2.572 76 S HA 0.430 4.905 4.470 0.008 0.000 0.228 76 S C 0.406 175.006 174.600 0.001 0.000 0.963 76 S CA -0.514 57.687 58.200 0.001 0.000 0.939 76 S CB -1.076 62.125 63.200 0.002 0.000 0.804 76 S HN 0.492 nan 8.310 nan 0.000 0.480 77 I N -4.277 116.299 120.570 0.009 0.000 3.239 77 I HA 0.878 5.053 4.170 0.008 0.000 0.314 77 I C 0.807 176.912 176.117 -0.020 0.000 1.126 77 I CA -0.870 60.437 61.300 0.012 0.000 0.973 77 I CB 0.816 38.859 38.000 0.072 0.000 1.252 77 I HN 0.205 nan 8.210 nan 0.000 0.463 78 G N 1.700 110.429 108.800 -0.118 0.000 2.651 78 G HA2 -0.195 3.770 3.960 0.008 0.000 0.315 78 G HA3 -0.195 3.770 3.960 0.008 0.000 0.315 78 G C 0.179 174.882 174.900 -0.328 0.000 1.258 78 G CA 1.508 46.355 45.100 -0.423 0.000 1.002 78 G HN 1.771 nan 8.290 nan 0.000 0.551 79 V N -2.658 117.165 119.914 -0.152 0.000 3.417 79 V HA 0.939 5.064 4.120 0.008 0.000 0.297 79 V C -0.088 175.985 176.094 -0.035 0.000 1.271 79 V CA -0.077 62.169 62.300 -0.091 0.000 1.012 79 V CB 1.541 33.322 31.823 -0.071 0.000 1.241 79 V HN 1.881 nan 8.190 nan 0.000 0.477 80 L N 0.659 121.867 121.223 -0.026 0.000 2.464 80 L HA 0.913 5.258 4.340 0.008 0.000 0.266 80 L C 0.097 176.962 176.870 -0.008 0.000 0.965 80 L CA 0.386 55.222 54.840 -0.007 0.000 0.833 80 L CB 1.305 43.380 42.059 0.027 0.000 1.296 80 L HN 1.127 nan 8.230 nan 0.000 0.405 81 G N 2.648 111.438 108.800 -0.018 0.000 2.528 81 G HA2 0.442 4.407 3.960 0.008 0.000 0.289 81 G HA3 0.442 4.407 3.960 0.008 0.000 0.289 81 G C 0.689 175.621 174.900 0.053 0.000 1.192 81 G CA -0.176 44.907 45.100 -0.028 0.000 0.921 81 G HN 0.578 nan 8.290 nan 0.000 0.512 82 V N 0.722 120.650 119.914 0.024 0.000 2.343 82 V HA 0.026 4.151 4.120 0.008 0.000 0.247 82 V C 1.922 178.141 176.094 0.207 0.000 1.051 82 V CA 2.192 64.553 62.300 0.102 0.000 1.036 82 V CB -0.529 31.314 31.823 0.033 0.000 0.654 82 V HN 0.842 nan 8.190 nan 0.000 0.451 83 A N 0.227 123.105 122.820 0.097 0.000 2.978 83 A HA 0.553 4.878 4.320 0.008 0.000 0.341 83 A C -1.472 176.107 177.584 -0.010 0.000 1.105 83 A CA -1.006 51.071 52.037 0.067 0.000 0.819 83 A CB 0.426 19.461 19.000 0.058 0.000 1.080 83 A HN 0.302 nan 8.150 nan 0.000 0.476 84 P HA -0.070 nan 4.420 nan 0.000 0.225 84 P C 0.892 178.146 177.300 -0.077 0.000 1.148 84 P CA 1.206 64.243 63.100 -0.104 0.000 0.779 84 P CB 0.345 31.933 31.700 -0.187 0.000 0.780 85 S N -1.083 114.578 115.700 -0.064 0.000 2.557 85 S HA 0.355 4.830 4.470 0.008 0.000 0.223 85 S C 1.026 175.623 174.600 -0.005 0.000 0.969 85 S CA -0.357 57.821 58.200 -0.037 0.000 0.927 85 S CB -0.150 63.028 63.200 -0.037 0.000 0.806 85 S HN 0.203 nan 8.310 nan 0.000 0.489 86 A N 2.006 124.832 122.820 0.009 0.000 2.483 86 A HA 0.213 4.538 4.320 0.008 0.000 0.238 86 A C 0.157 177.770 177.584 0.049 0.000 1.070 86 A CA -0.096 51.969 52.037 0.047 0.000 0.770 86 A CB 0.152 19.188 19.000 0.060 0.000 1.008 86 A HN 0.428 nan 8.150 nan 0.000 0.497 87 E N 0.769 121.030 120.200 0.102 0.000 2.070 87 E HA 0.261 4.616 4.350 0.008 0.000 0.282 87 E C -1.097 175.550 176.600 0.078 0.000 1.104 87 E CA -0.352 56.096 56.400 0.081 0.000 0.876 87 E CB 0.745 30.583 29.700 0.230 0.000 1.055 87 E HN 0.437 nan 8.360 nan 0.000 0.401 88 L N 4.490 125.645 121.223 -0.113 0.000 2.292 88 L HA 0.256 4.601 4.340 0.008 0.000 0.284 88 L C -1.334 175.366 176.870 -0.282 0.000 1.065 88 L CA -0.233 54.566 54.840 -0.069 0.000 0.806 88 L CB 0.174 42.190 42.059 -0.071 0.000 1.175 88 L HN 0.377 nan 8.230 nan 0.000 0.431 89 Y N 3.437 123.795 120.300 0.097 0.000 2.341 89 Y HA 0.648 5.200 4.550 0.004 0.000 0.338 89 Y C 0.332 176.249 175.900 0.028 0.000 0.965 89 Y CA -0.907 57.258 58.100 0.108 0.000 1.108 89 Y CB 1.753 40.374 38.460 0.269 0.000 1.180 89 Y HN 0.671 nan 8.280 nan 0.000 0.458 90 A N 3.480 126.330 122.820 0.052 0.000 2.310 90 A HA 0.568 4.893 4.320 0.008 0.000 0.300 90 A C -0.828 176.690 177.584 -0.110 0.000 1.269 90 A CA -0.478 51.545 52.037 -0.023 0.000 0.909 90 A CB -0.327 18.640 19.000 -0.056 0.000 1.144 90 A HN 0.546 nan 8.150 nan 0.000 0.540 91 V N 4.490 124.352 119.914 -0.086 0.000 2.277 91 V HA 0.194 4.319 4.120 0.008 0.000 0.269 91 V C 0.469 176.532 176.094 -0.051 0.000 1.036 91 V CA -0.565 61.643 62.300 -0.153 0.000 0.821 91 V CB 0.745 32.512 31.823 -0.094 0.000 1.052 91 V HN 0.874 nan 8.190 nan 0.000 0.462 92 K N 3.713 124.057 120.400 -0.094 0.000 2.338 92 K HA 0.293 4.618 4.320 0.008 0.000 0.290 92 K C 0.677 177.306 176.600 0.047 0.000 1.069 92 K CA -0.045 56.217 56.287 -0.041 0.000 0.941 92 K CB 1.048 33.494 32.500 -0.089 0.000 1.023 92 K HN 0.620 nan 8.250 nan 0.000 0.477 93 V N 2.618 122.575 119.914 0.071 0.000 3.548 93 V HA 0.290 4.415 4.120 0.008 0.000 0.279 93 V C -0.118 176.008 176.094 0.054 0.000 1.446 93 V CA -0.286 62.072 62.300 0.098 0.000 1.023 93 V CB -0.146 31.730 31.823 0.089 0.000 0.820 93 V HN 0.466 nan 8.190 nan 0.000 0.438 94 L N 1.275 122.516 121.223 0.030 0.000 2.354 94 L HA 0.924 5.269 4.340 0.008 0.000 0.269 94 L C 0.712 177.584 176.870 0.004 0.000 1.005 94 L CA -0.389 54.459 54.840 0.013 0.000 0.819 94 L CB 1.543 43.603 42.059 0.001 0.000 1.311 94 L HN 0.156 nan 8.230 nan 0.000 0.423 95 G N 0.118 108.918 108.800 -0.000 0.000 2.588 95 G HA2 0.425 4.390 3.960 0.008 0.000 0.281 95 G HA3 0.425 4.390 3.960 0.008 0.000 0.281 95 G C 0.926 175.822 174.900 -0.005 0.000 1.236 95 G CA 0.077 45.173 45.100 -0.005 0.000 0.969 95 G HN 0.831 nan 8.290 nan 0.000 0.504 96 A N -0.244 122.571 122.820 -0.007 0.000 1.986 96 A HA -0.114 4.211 4.320 0.008 0.000 0.220 96 A C 2.622 180.210 177.584 0.006 0.000 1.171 96 A CA 2.761 54.796 52.037 -0.003 0.000 0.640 96 A CB -0.783 18.212 19.000 -0.009 0.000 0.811 96 A HN 1.334 nan 8.150 nan 0.000 0.451 97 S N -1.766 113.934 115.700 0.001 0.000 2.474 97 S HA 0.270 4.745 4.470 0.008 0.000 0.235 97 S C 1.581 176.176 174.600 -0.008 0.000 0.997 97 S CA 1.320 59.521 58.200 0.001 0.000 0.949 97 S CB -0.539 62.660 63.200 -0.003 0.000 0.766 97 S HN 2.026 nan 8.310 nan 0.000 0.517 98 G N 0.634 109.424 108.800 -0.015 0.000 2.176 98 G HA2 -0.238 3.726 3.960 0.008 0.000 0.253 98 G HA3 -0.238 3.726 3.960 0.008 0.000 0.253 98 G C 0.125 174.990 174.900 -0.058 0.000 0.979 98 G CA 0.305 45.374 45.100 -0.052 0.000 0.641 98 G HN 1.525 nan 8.290 nan 0.000 0.530 99 S N -0.826 114.856 115.700 -0.030 0.000 2.607 99 S HA 0.948 5.423 4.470 0.008 0.000 0.303 99 S C 0.099 174.694 174.600 -0.008 0.000 1.086 99 S CA 0.224 58.411 58.200 -0.023 0.000 0.995 99 S CB 2.818 66.007 63.200 -0.017 0.000 1.084 99 S HN 1.843 nan 8.310 nan 0.000 0.507 100 G N -0.395 108.404 108.800 -0.000 0.000 2.684 100 G HA2 0.716 4.681 3.960 0.008 0.000 0.290 100 G HA3 0.716 4.681 3.960 0.008 0.000 0.290 100 G C -0.935 173.973 174.900 0.014 0.000 1.425 100 G CA -0.543 44.564 45.100 0.011 0.000 0.822 100 G HN 1.132 nan 8.290 nan 0.000 0.482 101 A N 0.276 123.107 122.820 0.019 0.000 2.340 101 A HA 0.576 4.901 4.320 0.008 0.000 0.268 101 A C 1.453 179.048 177.584 0.018 0.000 1.100 101 A CA -0.605 51.442 52.037 0.017 0.000 0.803 101 A CB 0.276 19.287 19.000 0.018 0.000 1.043 101 A HN 0.569 nan 8.150 nan 0.000 0.488 102 I N 1.846 122.425 120.570 0.015 0.000 2.194 102 I HA -0.258 3.917 4.170 0.008 0.000 0.246 102 I C 2.733 178.852 176.117 0.004 0.000 1.093 102 I CA 2.464 63.773 61.300 0.015 0.000 1.355 102 I CB -1.516 36.492 38.000 0.014 0.000 1.046 102 I HN 0.837 nan 8.210 nan 0.000 0.413 103 S N 0.046 115.747 115.700 0.001 0.000 2.382 103 S HA -0.145 4.330 4.470 0.008 0.000 0.228 103 S C 2.136 176.722 174.600 -0.024 0.000 1.027 103 S CA 1.497 59.689 58.200 -0.012 0.000 0.991 103 S CB -0.661 62.538 63.200 -0.002 0.000 0.823 103 S HN 0.372 nan 8.310 nan 0.000 0.469 104 S N 2.171 117.876 115.700 0.009 0.000 2.368 104 S HA 0.091 4.566 4.470 0.008 0.000 0.224 104 S C 1.802 176.388 174.600 -0.022 0.000 1.029 104 S CA 1.380 59.601 58.200 0.036 0.000 0.988 104 S CB -0.543 62.713 63.200 0.092 0.000 0.838 104 S HN 0.534 nan 8.310 nan 0.000 0.462 105 I N 1.808 122.375 120.570 -0.005 0.000 2.179 105 I HA -0.207 3.968 4.170 0.008 0.000 0.242 105 I C 2.717 178.806 176.117 -0.047 0.000 1.088 105 I CA 1.160 62.457 61.300 -0.005 0.000 1.357 105 I CB -0.529 37.487 38.000 0.026 0.000 1.051 105 I HN 0.255 nan 8.210 nan 0.000 0.409 106 A N 0.188 122.975 122.820 -0.056 0.000 1.902 106 A HA -0.258 4.067 4.320 0.008 0.000 0.217 106 A C 2.289 179.778 177.584 -0.159 0.000 1.181 106 A CA 1.591 53.583 52.037 -0.075 0.000 0.623 106 A CB -0.666 18.300 19.000 -0.056 0.000 0.818 106 A HN 0.476 nan 8.150 nan 0.000 0.443 107 Q N -0.857 118.779 119.800 -0.274 0.000 2.096 107 Q HA -0.151 4.194 4.340 0.008 0.000 0.204 107 Q C 2.211 177.725 176.000 -0.811 0.000 0.982 107 Q CA 1.266 56.728 55.803 -0.569 0.000 0.850 107 Q CB -0.460 27.809 28.738 -0.782 0.000 0.901 107 Q HN 0.708 nan 8.270 nan 0.000 0.422 108 G N 0.860 109.289 108.800 -0.618 0.000 2.418 108 G HA2 -0.224 3.741 3.960 0.008 0.000 0.217 108 G HA3 -0.224 3.741 3.960 0.008 0.000 0.217 108 G C 1.397 176.308 174.900 0.018 0.000 1.158 108 G CA 0.478 45.440 45.100 -0.230 0.000 0.771 108 G HN 0.179 nan 8.290 nan 0.000 0.545 109 L N 0.126 121.337 121.223 -0.020 0.000 2.093 109 L HA -0.023 4.322 4.340 0.008 0.000 0.208 109 L C 2.948 179.832 176.870 0.022 0.000 1.085 109 L CA 0.835 55.695 54.840 0.032 0.000 0.755 109 L CB -0.202 41.862 42.059 0.008 0.000 0.904 109 L HN 0.110 nan 8.230 nan 0.000 0.435 110 E N -0.757 119.425 120.200 -0.031 0.000 2.051 110 E HA -0.272 4.083 4.350 0.008 0.000 0.192 110 E C 1.732 178.338 176.600 0.009 0.000 0.991 110 E CA 1.292 57.672 56.400 -0.034 0.000 0.799 110 E CB -0.499 29.159 29.700 -0.071 0.000 0.748 110 E HN 0.542 nan 8.360 nan 0.000 0.449 111 W N 1.774 122.997 121.300 -0.128 0.000 2.318 111 W HA -0.259 4.405 4.660 0.006 0.000 0.313 111 W C 2.457 178.960 176.519 -0.027 0.000 1.221 111 W CA 2.799 60.133 57.345 -0.018 0.000 1.266 111 W CB -0.370 29.163 29.460 0.120 0.000 1.150 111 W HN 0.089 nan 8.180 nan 0.000 0.496 112 A N 0.552 123.515 122.820 0.238 0.000 1.883 112 A HA -0.122 4.203 4.320 0.008 0.000 0.217 112 A C 2.208 179.686 177.584 -0.176 0.000 1.186 112 A CA 2.232 54.298 52.037 0.048 0.000 0.624 112 A CB -1.746 17.352 19.000 0.163 0.000 0.822 112 A HN 0.462 nan 8.150 nan 0.000 0.444 113 G N -0.719 108.012 108.800 -0.115 0.000 2.422 113 G HA2 -0.201 3.764 3.960 0.008 0.000 0.218 113 G HA3 -0.201 3.764 3.960 0.008 0.000 0.218 113 G C 1.395 176.180 174.900 -0.192 0.000 1.140 113 G CA 0.851 45.874 45.100 -0.129 0.000 0.775 113 G HN 0.540 nan 8.290 nan 0.000 0.545 114 N N 0.866 119.422 118.700 -0.241 0.000 2.409 114 N HA -0.041 4.704 4.740 0.008 0.000 0.179 114 N C 0.966 176.241 175.510 -0.392 0.000 1.032 114 N CA 0.659 53.549 53.050 -0.268 0.000 0.898 114 N CB -0.082 38.275 38.487 -0.217 0.000 0.971 114 N HN 0.293 nan 8.380 nan 0.000 0.441 115 N N -0.433 117.906 118.700 -0.601 0.000 2.235 115 N HA 0.172 4.917 4.740 0.008 0.000 0.209 115 N C 0.382 175.579 175.510 -0.520 0.000 1.122 115 N CA 0.158 52.798 53.050 -0.683 0.000 0.845 115 N CB 0.774 38.499 38.487 -1.269 0.000 1.004 115 N HN 0.074 nan 8.380 nan 0.000 0.499 116 G N 1.074 109.637 108.800 -0.395 0.000 2.273 116 G HA2 -0.289 3.676 3.960 0.008 0.000 0.280 116 G HA3 -0.289 3.676 3.960 0.008 0.000 0.280 116 G C 0.002 174.616 174.900 -0.478 0.000 1.047 116 G CA -0.123 44.767 45.100 -0.350 0.000 0.869 116 G HN 0.085 nan 8.290 nan 0.000 0.502 117 M N -0.453 118.897 119.600 -0.416 0.000 2.239 117 M HA 0.229 4.714 4.480 0.008 0.000 0.348 117 M C 1.458 177.570 176.300 -0.314 0.000 1.239 117 M CA 0.453 55.552 55.300 -0.336 0.000 1.114 117 M CB 0.076 32.586 32.600 -0.151 0.000 1.641 117 M HN 0.386 nan 8.290 nan 0.000 0.453 118 H N 0.591 119.667 119.070 0.009 0.000 2.465 118 H HA 0.250 4.812 4.556 0.010 0.000 0.289 118 H C -0.079 175.281 175.328 0.054 0.000 1.022 118 H CA 0.303 56.371 56.048 0.032 0.000 1.340 118 H CB 0.566 30.355 29.762 0.044 0.000 1.437 118 H HN 0.368 nan 8.280 nan 0.000 0.539 119 V N 0.429 120.442 119.914 0.165 0.000 2.760 119 V HA 0.680 4.805 4.120 0.008 0.000 0.309 119 V C -0.761 175.407 176.094 0.124 0.000 1.077 119 V CA -1.068 61.315 62.300 0.139 0.000 0.910 119 V CB 1.900 33.809 31.823 0.144 0.000 1.008 119 V HN 0.284 nan 8.190 nan 0.000 0.424 120 A N 3.051 125.939 122.820 0.113 0.000 2.319 120 A HA 0.714 5.039 4.320 0.008 0.000 0.310 120 A C -0.491 177.158 177.584 0.109 0.000 1.152 120 A CA -0.583 51.525 52.037 0.118 0.000 0.783 120 A CB 0.636 19.702 19.000 0.109 0.000 1.184 120 A HN 0.871 nan 8.150 nan 0.000 0.474 121 N N 1.878 120.644 118.700 0.111 0.000 2.420 121 N HA 0.491 5.236 4.740 0.008 0.000 0.249 121 N C -1.304 174.263 175.510 0.094 0.000 1.033 121 N CA -0.214 52.896 53.050 0.099 0.000 0.944 121 N CB 0.385 38.929 38.487 0.095 0.000 1.113 121 N HN 0.427 nan 8.380 nan 0.000 0.502 122 L N 2.945 124.221 121.223 0.088 0.000 2.387 122 L HA 0.312 4.657 4.340 0.008 0.000 0.259 122 L C 0.006 176.921 176.870 0.075 0.000 1.050 122 L CA -0.092 54.796 54.840 0.080 0.000 0.922 122 L CB 1.064 43.172 42.059 0.081 0.000 1.280 122 L HN 0.487 nan 8.230 nan 0.000 0.449 123 S N 4.312 120.058 115.700 0.077 0.000 4.120 123 S HA 0.574 5.049 4.470 0.008 0.000 0.196 123 S C -0.253 174.375 174.600 0.047 0.000 1.447 123 S CA -0.353 57.894 58.200 0.077 0.000 0.939 123 S CB -0.738 62.525 63.200 0.106 0.000 1.496 123 S HN 0.413 nan 8.310 nan 0.000 0.460 124 L N -2.080 119.166 121.223 0.038 0.000 2.775 124 L HA 1.057 5.402 4.340 0.008 0.000 0.263 124 L C -0.487 176.399 176.870 0.026 0.000 1.017 124 L CA -0.765 54.085 54.840 0.017 0.000 0.891 124 L CB 0.971 43.040 42.059 0.017 0.000 1.482 124 L HN 0.170 nan 8.230 nan 0.000 0.410 125 G N -0.678 108.134 108.800 0.020 0.000 2.355 125 G HA2 0.574 4.539 3.960 0.008 0.000 0.296 125 G HA3 0.574 4.539 3.960 0.008 0.000 0.296 125 G C -2.075 172.844 174.900 0.032 0.000 1.507 125 G CA -0.027 45.091 45.100 0.031 0.000 0.823 125 G HN 1.022 nan 8.290 nan 0.000 0.569 126 S N -0.266 115.470 115.700 0.061 0.000 2.564 126 S HA 0.815 5.290 4.470 0.008 0.000 0.274 126 S C -2.031 172.642 174.600 0.121 0.000 1.124 126 S CA -1.178 57.065 58.200 0.071 0.000 0.869 126 S CB 2.462 65.705 63.200 0.072 0.000 1.105 126 S HN 0.345 nan 8.310 nan 0.000 0.472 127 P HA 0.122 nan 4.420 nan 0.000 0.229 127 P C 0.045 177.481 177.300 0.225 0.000 1.160 127 P CA 0.340 63.512 63.100 0.120 0.000 0.777 127 P CB -0.005 31.725 31.700 0.051 0.000 0.814 128 S N 1.674 117.450 115.700 0.128 0.000 2.541 128 S HA 0.433 4.908 4.470 0.008 0.000 0.283 128 S C -2.282 172.161 174.600 -0.261 0.000 1.196 128 S CA -1.200 56.985 58.200 -0.025 0.000 1.062 128 S CB 0.783 63.964 63.200 -0.032 0.000 1.009 128 S HN 0.091 nan 8.310 nan 0.000 0.502 129 P HA 0.277 nan 4.420 nan 0.000 0.276 129 P C -0.928 176.217 177.300 -0.259 0.000 1.252 129 P CA -0.492 62.060 63.100 -0.915 0.000 0.802 129 P CB 0.852 32.021 31.700 -0.885 0.000 1.035 130 S N -0.362 115.308 115.700 -0.050 0.000 2.677 130 S HA 0.508 4.983 4.470 0.008 0.000 0.283 130 S C 0.924 175.530 174.600 0.009 0.000 1.159 130 S CA -0.197 58.005 58.200 0.003 0.000 1.001 130 S CB 0.723 63.946 63.200 0.039 0.000 1.032 130 S HN 0.449 nan 8.310 nan 0.000 0.487 131 A N 4.066 126.868 122.820 -0.030 0.000 1.908 131 A HA -0.014 4.311 4.320 0.008 0.000 0.218 131 A C 2.056 179.600 177.584 -0.067 0.000 1.181 131 A CA 2.526 54.528 52.037 -0.057 0.000 0.627 131 A CB -1.440 17.531 19.000 -0.047 0.000 0.818 131 A HN 0.804 nan 8.150 nan 0.000 0.445 132 T N -0.036 114.493 114.554 -0.042 0.000 2.708 132 T HA -0.137 4.218 4.350 0.008 0.000 0.266 132 T C 1.862 176.539 174.700 -0.039 0.000 1.037 132 T CA 1.569 63.646 62.100 -0.038 0.000 1.146 132 T CB -0.387 68.468 68.868 -0.023 0.000 0.865 132 T HN 0.357 nan 8.240 nan 0.000 0.435 133 L N 1.356 122.574 121.223 -0.008 0.000 2.017 133 L HA -0.027 4.318 4.340 0.008 0.000 0.208 133 L C 2.457 179.298 176.870 -0.049 0.000 1.073 133 L CA 1.968 56.822 54.840 0.024 0.000 0.745 133 L CB -0.640 41.492 42.059 0.122 0.000 0.894 133 L HN 0.283 nan 8.230 nan 0.000 0.432 134 E N -0.862 119.225 120.200 -0.189 0.000 2.058 134 E HA -0.347 4.008 4.350 0.008 0.000 0.194 134 E C 2.191 178.609 176.600 -0.303 0.000 0.997 134 E CA 1.734 57.806 56.400 -0.547 0.000 0.801 134 E CB -0.265 28.972 29.700 -0.773 0.000 0.746 134 E HN 0.739 nan 8.360 nan 0.000 0.450 135 Q N -0.101 119.587 119.800 -0.187 0.000 2.124 135 Q HA -0.180 4.165 4.340 0.008 0.000 0.202 135 Q C 2.007 177.954 176.000 -0.088 0.000 0.977 135 Q CA 1.469 57.201 55.803 -0.120 0.000 0.850 135 Q CB -0.167 28.518 28.738 -0.089 0.000 0.901 135 Q HN 0.333 nan 8.270 nan 0.000 0.429 136 A N 0.031 122.807 122.820 -0.074 0.000 1.898 136 A HA -0.105 4.220 4.320 0.008 0.000 0.216 136 A C 2.216 179.780 177.584 -0.035 0.000 1.181 136 A CA 1.371 53.378 52.037 -0.048 0.000 0.620 136 A CB -0.718 18.259 19.000 -0.038 0.000 0.819 136 A HN 0.297 nan 8.150 nan 0.000 0.442 137 V N 0.887 120.778 119.914 -0.038 0.000 2.295 137 V HA -0.322 3.803 4.120 0.008 0.000 0.246 137 V C 2.188 178.269 176.094 -0.021 0.000 1.049 137 V CA 2.400 64.696 62.300 -0.006 0.000 1.024 137 V CB -1.102 30.735 31.823 0.023 0.000 0.648 137 V HN 0.663 nan 8.190 nan 0.000 0.447 138 N N -0.408 118.256 118.700 -0.061 0.000 2.188 138 N HA -0.169 4.576 4.740 0.008 0.000 0.184 138 N C 2.046 177.536 175.510 -0.034 0.000 1.018 138 N CA 1.297 54.317 53.050 -0.049 0.000 0.858 138 N CB -0.165 38.276 38.487 -0.076 0.000 0.989 138 N HN 0.423 nan 8.380 nan 0.000 0.426 139 S N 0.864 116.541 115.700 -0.039 0.000 2.355 139 S HA -0.059 4.416 4.470 0.008 0.000 0.222 139 S C 2.074 176.658 174.600 -0.028 0.000 1.031 139 S CA 1.140 59.319 58.200 -0.035 0.000 0.993 139 S CB -0.277 62.898 63.200 -0.041 0.000 0.859 139 S HN 0.363 nan 8.310 nan 0.000 0.453 140 A N 0.582 123.390 122.820 -0.020 0.000 1.940 140 A HA -0.061 4.264 4.320 0.008 0.000 0.219 140 A C 2.370 179.952 177.584 -0.003 0.000 1.176 140 A CA 2.295 54.325 52.037 -0.012 0.000 0.631 140 A CB -1.589 17.415 19.000 0.006 0.000 0.814 140 A HN 0.613 nan 8.150 nan 0.000 0.446 141 T N 0.468 115.025 114.554 0.005 0.000 2.746 141 T HA -0.132 4.223 4.350 0.008 0.000 0.267 141 T C 2.201 176.905 174.700 0.006 0.000 1.039 141 T CA 1.927 64.035 62.100 0.014 0.000 1.142 141 T CB -0.384 68.495 68.868 0.018 0.000 0.866 141 T HN 0.788 nan 8.240 nan 0.000 0.444 142 S N 0.922 116.618 115.700 -0.006 0.000 2.561 142 S HA 0.073 4.548 4.470 0.008 0.000 0.225 142 S C 1.729 176.322 174.600 -0.012 0.000 0.977 142 S CA 0.109 58.304 58.200 -0.008 0.000 0.926 142 S CB -0.158 63.034 63.200 -0.013 0.000 0.769 142 S HN 0.175 nan 8.310 nan 0.000 0.533 143 R N 0.860 121.349 120.500 -0.018 0.000 2.320 143 R HA 0.238 4.583 4.340 0.008 0.000 0.211 143 R C 1.541 177.828 176.300 -0.021 0.000 0.931 143 R CA 0.570 56.651 56.100 -0.031 0.000 1.071 143 R CB -0.675 29.594 30.300 -0.052 0.000 1.025 143 R HN 0.671 nan 8.270 nan 0.000 0.495 144 G N 0.428 109.230 108.800 0.004 0.000 2.157 144 G HA2 -0.255 3.710 3.960 0.008 0.000 0.248 144 G HA3 -0.255 3.710 3.960 0.008 0.000 0.248 144 G C 0.162 175.090 174.900 0.045 0.000 0.979 144 G CA 0.188 45.307 45.100 0.031 0.000 0.650 144 G HN 0.150 nan 8.290 nan 0.000 0.529 145 V N 1.336 121.265 119.914 0.025 0.000 2.583 145 V HA 0.573 4.698 4.120 0.008 0.000 0.287 145 V C 0.723 176.857 176.094 0.066 0.000 1.051 145 V CA -0.497 61.828 62.300 0.040 0.000 1.010 145 V CB 1.624 33.458 31.823 0.018 0.000 0.988 145 V HN 0.481 nan 8.190 nan 0.000 0.478 146 L N 7.000 128.277 121.223 0.090 0.000 2.278 146 L HA 0.444 4.789 4.340 0.008 0.000 0.287 146 L C -0.177 176.747 176.870 0.089 0.000 1.072 146 L CA 0.408 55.304 54.840 0.093 0.000 0.819 146 L CB 1.124 43.249 42.059 0.109 0.000 1.176 146 L HN 0.443 nan 8.230 nan 0.000 0.435 147 V N 6.514 126.477 119.914 0.082 0.000 2.385 147 V HA 0.354 4.479 4.120 0.008 0.000 0.269 147 V C -0.049 176.098 176.094 0.088 0.000 1.043 147 V CA -0.537 61.814 62.300 0.086 0.000 0.906 147 V CB 1.248 33.121 31.823 0.084 0.000 0.995 147 V HN 0.542 nan 8.190 nan 0.000 0.467 148 V N 4.624 124.592 119.914 0.090 0.000 2.384 148 V HA 0.871 4.996 4.120 0.008 0.000 0.287 148 V C 0.298 176.442 176.094 0.084 0.000 1.020 148 V CA -0.309 62.043 62.300 0.087 0.000 0.850 148 V CB 1.364 33.242 31.823 0.092 0.000 0.987 148 V HN 0.987 nan 8.190 nan 0.000 0.436 149 A N 3.784 126.649 122.820 0.075 0.000 2.475 149 A HA 0.948 5.273 4.320 0.008 0.000 0.301 149 A C -0.120 177.499 177.584 0.058 0.000 1.059 149 A CA -0.379 51.698 52.037 0.067 0.000 0.710 149 A CB 1.656 20.693 19.000 0.062 0.000 1.288 149 A HN 1.311 nan 8.150 nan 0.000 0.408 150 A N 0.702 123.557 122.820 0.059 0.000 2.425 150 A HA 0.498 4.823 4.320 0.008 0.000 0.249 150 A C 1.374 178.978 177.584 0.033 0.000 1.084 150 A CA 0.346 52.420 52.037 0.062 0.000 0.781 150 A CB -0.003 19.039 19.000 0.070 0.000 1.019 150 A HN 1.982 nan 8.150 nan 0.000 0.490 151 S N 1.740 117.464 115.700 0.039 0.000 2.453 151 S HA 0.406 4.881 4.470 0.008 0.000 0.231 151 S C 1.000 175.599 174.600 -0.001 0.000 1.005 151 S CA 0.684 58.885 58.200 0.001 0.000 0.949 151 S CB -0.688 62.519 63.200 0.011 0.000 0.774 151 S HN 2.655 nan 8.310 nan 0.000 0.510 152 G N 0.763 109.589 108.800 0.044 0.000 2.484 152 G HA2 -0.019 3.946 3.960 0.008 0.000 0.685 152 G HA3 -0.019 3.946 3.960 0.008 0.000 0.685 152 G C -0.700 174.266 174.900 0.109 0.000 1.294 152 G CA -0.438 44.688 45.100 0.042 0.000 0.879 152 G HN 0.158 nan 8.290 nan 0.000 0.646 153 N N 0.011 118.769 118.700 0.097 0.000 2.234 153 N HA 0.143 4.888 4.740 0.008 0.000 0.227 153 N C 1.078 176.675 175.510 0.145 0.000 1.151 153 N CA -0.058 53.088 53.050 0.160 0.000 0.865 153 N CB 0.888 39.365 38.487 -0.016 0.000 1.066 153 N HN 0.536 nan 8.380 nan 0.000 0.515 154 E N -0.049 120.208 120.200 0.095 0.000 2.478 154 E HA 0.106 4.461 4.350 0.008 0.000 0.194 154 E C 1.176 177.827 176.600 0.084 0.000 1.045 154 E CA 0.032 56.473 56.400 0.069 0.000 0.868 154 E CB -0.087 29.627 29.700 0.023 0.000 0.885 154 E HN 0.392 nan 8.360 nan 0.000 0.505 155 G N 1.256 110.126 108.800 0.117 0.000 2.166 155 G HA2 -0.329 3.636 3.960 0.008 0.000 0.260 155 G HA3 -0.329 3.636 3.960 0.008 0.000 0.260 155 G C 0.534 175.495 174.900 0.101 0.000 0.986 155 G CA 0.493 45.672 45.100 0.133 0.000 0.683 155 G HN 0.532 nan 8.290 nan 0.000 0.527 156 A N -0.155 122.650 122.820 -0.025 0.000 2.322 156 A HA 0.710 5.035 4.320 0.008 0.000 0.269 156 A C 1.476 178.731 177.584 -0.548 0.000 1.094 156 A CA 0.760 52.701 52.037 -0.160 0.000 0.807 156 A CB 0.778 19.700 19.000 -0.131 0.000 1.047 156 A HN 1.555 nan 8.150 nan 0.000 0.487 157 G N 0.612 108.985 108.800 -0.711 0.000 3.318 157 G HA2 0.361 4.326 3.960 0.008 0.000 0.230 157 G HA3 0.361 4.326 3.960 0.008 0.000 0.230 157 G C 0.394 174.939 174.900 -0.591 0.000 1.317 157 G CA 0.779 45.204 45.100 -1.124 0.000 1.197 157 G HN 1.364 nan 8.290 nan 0.000 0.514 158 S N -0.609 114.833 115.700 -0.431 0.000 2.541 158 S HA 0.680 5.154 4.470 0.008 0.000 0.271 158 S C -0.472 173.978 174.600 -0.250 0.000 1.133 158 S CA -1.092 56.944 58.200 -0.273 0.000 0.876 158 S CB 2.004 65.095 63.200 -0.183 0.000 1.105 158 S HN 0.573 nan 8.310 nan 0.000 0.470 159 I N -0.516 119.906 120.570 -0.246 0.000 2.676 159 I HA 0.669 4.844 4.170 0.008 0.000 0.309 159 I C -0.739 175.178 176.117 -0.333 0.000 0.990 159 I CA -0.706 60.453 61.300 -0.234 0.000 1.168 159 I CB 0.928 38.813 38.000 -0.190 0.000 1.343 159 I HN 0.436 nan 8.210 nan 0.000 0.482 160 D N 2.548 122.796 120.400 -0.253 0.000 2.360 160 D HA 0.257 4.902 4.640 0.008 0.000 0.242 160 D C -0.945 175.089 176.300 -0.444 0.000 1.184 160 D CA 0.518 54.370 54.000 -0.247 0.000 0.930 160 D CB 0.521 41.269 40.800 -0.087 0.000 1.161 160 D HN 0.414 nan 8.370 nan 0.000 0.447 161 Y N 0.268 120.473 120.300 -0.158 0.000 2.352 161 Y HA 0.222 4.777 4.550 0.008 0.000 0.326 161 Y C -1.054 174.796 175.900 -0.084 0.000 1.166 161 Y CA -1.693 56.258 58.100 -0.248 0.000 1.182 161 Y CB 1.225 39.504 38.460 -0.303 0.000 1.216 161 Y HN 0.240 nan 8.280 nan 0.000 0.474 162 P HA -0.032 nan 4.420 nan 0.000 0.241 162 P C 0.886 178.180 177.300 -0.009 0.000 1.191 162 P CA 1.020 64.208 63.100 0.147 0.000 0.771 162 P CB 0.121 32.008 31.700 0.313 0.000 0.929 163 A N 1.239 124.012 122.820 -0.077 0.000 1.948 163 A HA -0.237 4.088 4.320 0.008 0.000 0.220 163 A C 2.459 179.947 177.584 -0.160 0.000 1.177 163 A CA 1.956 53.945 52.037 -0.079 0.000 0.636 163 A CB -1.168 17.787 19.000 -0.075 0.000 0.815 163 A HN 0.060 nan 8.150 nan 0.000 0.449 164 R N -1.021 119.239 120.500 -0.400 0.000 2.120 164 R HA -0.099 4.246 4.340 0.008 0.000 0.234 164 R C -0.226 175.946 176.300 -0.213 0.000 1.123 164 R CA 0.568 56.391 56.100 -0.462 0.000 0.975 164 R CB -0.890 28.788 30.300 -1.037 0.000 0.866 164 R HN 0.455 nan 8.270 nan 0.000 0.446 165 Y N 0.101 120.414 120.300 0.021 0.000 2.712 165 Y HA 0.042 4.597 4.550 0.009 0.000 0.333 165 Y C 1.625 177.549 175.900 0.041 0.000 1.225 165 Y CA -0.299 57.850 58.100 0.081 0.000 1.499 165 Y CB 0.089 38.614 38.460 0.109 0.000 1.288 165 Y HN 0.147 nan 8.280 nan 0.000 0.575 166 A N 3.128 126.085 122.820 0.229 0.000 1.948 166 A HA -0.282 4.043 4.320 0.008 0.000 0.220 166 A C 1.764 179.409 177.584 0.102 0.000 1.177 166 A CA 2.192 54.304 52.037 0.125 0.000 0.636 166 A CB -0.704 18.354 19.000 0.097 0.000 0.815 166 A HN 0.944 nan 8.150 nan 0.000 0.449 167 N N -0.717 118.051 118.700 0.114 0.000 2.398 167 N HA 0.316 5.061 4.740 0.008 0.000 0.188 167 N C 0.180 175.747 175.510 0.095 0.000 1.122 167 N CA 0.119 53.218 53.050 0.082 0.000 0.866 167 N CB 0.079 38.597 38.487 0.052 0.000 0.970 167 N HN 0.492 nan 8.380 nan 0.000 0.462 168 A N 0.778 123.672 122.820 0.124 0.000 2.301 168 A HA 0.421 4.746 4.320 0.008 0.000 0.312 168 A C -0.323 177.309 177.584 0.080 0.000 1.182 168 A CA -0.470 51.633 52.037 0.111 0.000 0.826 168 A CB 0.590 19.672 19.000 0.137 0.000 1.134 168 A HN 0.191 nan 8.150 nan 0.000 0.501 169 M N 3.569 123.213 119.600 0.073 0.000 2.094 169 M HA 0.497 4.982 4.480 0.008 0.000 0.348 169 M C 0.087 176.421 176.300 0.056 0.000 1.267 169 M CA -0.242 55.096 55.300 0.064 0.000 1.125 169 M CB 0.325 32.967 32.600 0.071 0.000 1.527 169 M HN 0.762 nan 8.290 nan 0.000 0.447 170 A N 5.627 128.471 122.820 0.040 0.000 2.309 170 A HA 0.573 4.898 4.320 0.008 0.000 0.290 170 A C -0.717 176.892 177.584 0.042 0.000 1.206 170 A CA -0.543 51.509 52.037 0.026 0.000 0.850 170 A CB 0.220 19.215 19.000 -0.009 0.000 1.118 170 A HN 0.669 nan 8.150 nan 0.000 0.523 171 V N 3.102 123.048 119.914 0.053 0.000 2.448 171 V HA 0.669 4.794 4.120 0.008 0.000 0.295 171 V C 0.908 177.047 176.094 0.076 0.000 1.025 171 V CA -0.060 62.281 62.300 0.069 0.000 0.859 171 V CB 1.361 33.235 31.823 0.085 0.000 0.988 171 V HN 1.089 nan 8.190 nan 0.000 0.431 172 G N 2.629 111.474 108.800 0.075 0.000 2.552 172 G HA2 0.778 4.743 3.960 0.008 0.000 0.318 172 G HA3 0.778 4.743 3.960 0.008 0.000 0.318 172 G C -0.689 174.263 174.900 0.087 0.000 1.240 172 G CA -0.357 44.790 45.100 0.079 0.000 1.002 172 G HN 1.089 nan 8.290 nan 0.000 0.493 173 A N -0.155 122.710 122.820 0.074 0.000 2.342 173 A HA 0.824 5.149 4.320 0.008 0.000 0.323 173 A C 0.278 177.868 177.584 0.011 0.000 1.125 173 A CA -0.230 51.849 52.037 0.070 0.000 0.785 173 A CB 1.270 20.366 19.000 0.160 0.000 1.221 173 A HN 1.293 nan 8.150 nan 0.000 0.463 174 T N -0.586 114.008 114.554 0.067 0.000 2.950 174 T HA 0.699 5.054 4.350 0.008 0.000 0.288 174 T C -0.361 174.444 174.700 0.175 0.000 1.035 174 T CA -0.439 61.724 62.100 0.105 0.000 1.028 174 T CB 1.442 70.390 68.868 0.134 0.000 1.109 174 T HN 0.711 nan 8.240 nan 0.000 0.514 175 D N 0.449 120.932 120.400 0.138 0.000 2.564 175 D HA 0.260 4.905 4.640 0.008 0.000 0.273 175 D C 1.002 177.333 176.300 0.051 0.000 1.192 175 D CA -0.762 53.314 54.000 0.126 0.000 1.080 175 D CB 0.294 41.096 40.800 0.003 0.000 1.160 175 D HN 0.423 nan 8.370 nan 0.000 0.607 176 Q N -0.881 118.723 119.800 -0.326 0.000 2.364 176 Q HA 0.051 4.396 4.340 0.008 0.000 0.207 176 Q C 0.776 176.632 176.000 -0.240 0.000 0.970 176 Q CA 1.017 56.455 55.803 -0.609 0.000 0.888 176 Q CB -0.262 27.982 28.738 -0.824 0.000 0.951 176 Q HN 0.365 nan 8.270 nan 0.000 0.469 177 N N 0.351 118.970 118.700 -0.136 0.000 2.336 177 N HA 0.014 4.759 4.740 0.008 0.000 0.189 177 N C -0.448 175.036 175.510 -0.043 0.000 1.113 177 N CA 0.150 53.151 53.050 -0.081 0.000 0.858 177 N CB 0.407 38.853 38.487 -0.069 0.000 0.970 177 N HN 0.139 nan 8.380 nan 0.000 0.471 178 N N 0.818 119.512 118.700 -0.009 0.000 2.776 178 N HA -0.150 4.595 4.740 0.008 0.000 0.249 178 N C -1.091 174.410 175.510 -0.014 0.000 1.111 178 N CA 0.567 53.612 53.050 -0.007 0.000 0.711 178 N CB -1.548 36.911 38.487 -0.048 0.000 1.065 178 N HN 0.328 nan 8.380 nan 0.000 0.556 179 N N 0.511 119.233 118.700 0.038 0.000 2.443 179 N HA 0.243 4.988 4.740 0.008 0.000 0.293 179 N C 0.358 175.956 175.510 0.147 0.000 1.159 179 N CA -0.549 52.564 53.050 0.104 0.000 0.904 179 N CB 1.449 39.957 38.487 0.036 0.000 1.214 179 N HN 0.208 nan 8.380 nan 0.000 0.513 180 R N 0.730 121.332 120.500 0.169 0.000 2.489 180 R HA 0.303 4.648 4.340 0.008 0.000 0.287 180 R C -0.239 175.965 176.300 -0.160 0.000 1.053 180 R CA -0.386 55.686 56.100 -0.046 0.000 1.036 180 R CB 0.274 30.375 30.300 -0.332 0.000 0.966 180 R HN 0.608 nan 8.270 nan 0.000 0.432 181 A N 3.216 125.872 122.820 -0.273 0.000 2.477 181 A HA 0.071 4.396 4.320 0.008 0.000 0.246 181 A C 1.384 178.637 177.584 -0.552 0.000 1.078 181 A CA 0.284 52.003 52.037 -0.529 0.000 0.770 181 A CB 0.442 18.902 19.000 -0.900 0.000 1.011 181 A HN 1.037 nan 8.150 nan 0.000 0.494 182 S N 1.898 117.370 115.700 -0.380 0.000 2.400 182 S HA -0.238 4.237 4.470 0.008 0.000 0.232 182 S C 1.321 175.873 174.600 -0.080 0.000 1.025 182 S CA 1.902 60.007 58.200 -0.159 0.000 0.993 182 S CB -0.831 62.352 63.200 -0.029 0.000 0.808 182 S HN 1.180 nan 8.310 nan 0.000 0.478 183 F N 1.940 121.917 119.950 0.046 0.000 2.661 183 F HA 0.447 4.979 4.527 0.008 0.000 0.298 183 F C 1.030 176.865 175.800 0.058 0.000 1.137 183 F CA -0.395 57.634 58.000 0.049 0.000 1.454 183 F CB -1.068 37.958 39.000 0.043 0.000 1.103 183 F HN 0.128 nan 8.300 nan 0.000 0.577 184 S N 1.668 117.304 115.700 -0.107 0.000 2.465 184 S HA 0.089 4.564 4.470 0.008 0.000 0.280 184 S C 0.125 174.811 174.600 0.144 0.000 1.232 184 S CA -0.470 57.761 58.200 0.052 0.000 1.066 184 S CB -0.045 63.087 63.200 -0.112 0.000 0.929 184 S HN 0.481 nan 8.310 nan 0.000 0.494 185 Q N 2.954 122.831 119.800 0.127 0.000 2.392 185 Q HA 0.348 4.693 4.340 0.008 0.000 0.262 185 Q C -0.481 175.560 176.000 0.068 0.000 1.003 185 Q CA 0.231 56.055 55.803 0.034 0.000 0.888 185 Q CB 0.547 29.256 28.738 -0.048 0.000 1.260 185 Q HN 0.815 nan 8.270 nan 0.000 0.435 186 Y N -1.268 118.985 120.300 -0.080 0.000 2.889 186 Y HA 0.850 5.405 4.550 0.008 0.000 0.317 186 Y C 0.191 176.040 175.900 -0.085 0.000 1.414 186 Y CA -0.510 57.531 58.100 -0.099 0.000 1.091 186 Y CB 0.701 39.071 38.460 -0.150 0.000 1.358 186 Y HN 0.785 nan 8.280 nan 0.000 0.487 187 G N -0.066 108.774 108.800 0.067 0.000 2.352 187 G HA2 0.406 4.371 3.960 0.008 0.000 0.324 187 G HA3 0.406 4.371 3.960 0.008 0.000 0.324 187 G C -0.982 173.903 174.900 -0.025 0.000 1.249 187 G CA -0.433 44.644 45.100 -0.040 0.000 1.053 187 G HN 1.555 nan 8.290 nan 0.000 0.492 188 A N -0.332 122.459 122.820 -0.049 0.000 2.524 188 A HA 0.622 4.947 4.320 0.008 0.000 0.250 188 A C 1.925 179.473 177.584 -0.060 0.000 1.078 188 A CA 2.397 54.411 52.037 -0.038 0.000 0.761 188 A CB -0.351 18.627 19.000 -0.037 0.000 1.012 188 A HN 2.930 nan 8.150 nan 0.000 0.500 189 G N 0.948 109.728 108.800 -0.032 0.000 2.194 189 G HA2 -0.147 3.818 3.960 0.008 0.000 0.236 189 G HA3 -0.147 3.818 3.960 0.008 0.000 0.236 189 G C 0.164 175.049 174.900 -0.024 0.000 0.987 189 G CA 0.198 45.277 45.100 -0.036 0.000 0.635 189 G HN 1.472 nan 8.290 nan 0.000 0.520 190 L N 1.935 123.150 121.223 -0.013 0.000 2.462 190 L HA 0.445 4.790 4.340 0.008 0.000 0.272 190 L C 0.986 177.874 176.870 0.029 0.000 1.166 190 L CA 0.737 55.583 54.840 0.010 0.000 0.880 190 L CB 0.550 42.626 42.059 0.027 0.000 1.142 190 L HN 0.202 nan 8.230 nan 0.000 0.473 191 D N 4.894 125.316 120.400 0.036 0.000 2.323 191 D HA 0.217 4.862 4.640 0.008 0.000 0.218 191 D C 0.330 176.662 176.300 0.054 0.000 0.973 191 D CA 0.819 54.845 54.000 0.043 0.000 0.890 191 D CB 1.026 41.852 40.800 0.044 0.000 1.011 191 D HN 0.462 nan 8.370 nan 0.000 0.499 192 I N -0.065 120.542 120.570 0.061 0.000 3.033 192 I HA 0.131 4.306 4.170 0.008 0.000 0.306 192 I C -1.926 174.238 176.117 0.079 0.000 1.473 192 I CA -0.854 60.488 61.300 0.069 0.000 0.951 192 I CB 2.295 40.328 38.000 0.056 0.000 1.338 192 I HN -0.216 nan 8.210 nan 0.000 0.518 193 V N 1.263 121.227 119.914 0.084 0.000 3.102 193 V HA 1.083 5.207 4.120 0.008 0.000 0.312 193 V C -0.814 175.306 176.094 0.043 0.000 1.135 193 V CA -0.102 62.249 62.300 0.086 0.000 1.022 193 V CB 1.416 33.327 31.823 0.146 0.000 1.056 193 V HN 1.158 nan 8.190 nan 0.000 0.436 194 A N 2.195 125.025 122.820 0.016 0.000 2.610 194 A HA 0.973 5.298 4.320 0.008 0.000 0.291 194 A C -3.328 174.164 177.584 -0.153 0.000 1.086 194 A CA -1.670 50.312 52.037 -0.091 0.000 0.677 194 A CB 1.561 20.515 19.000 -0.076 0.000 1.278 194 A HN 0.712 nan 8.150 nan 0.000 0.414 195 P HA 0.282 nan 4.420 nan 0.000 0.264 195 P C 0.664 177.849 177.300 -0.192 0.000 1.193 195 P CA 0.980 63.851 63.100 -0.381 0.000 0.763 195 P CB 0.704 31.790 31.700 -1.024 0.000 0.810 196 G N 1.619 110.481 108.800 0.104 0.000 4.213 196 G HA2 0.272 4.237 3.960 0.008 0.000 0.274 196 G HA3 0.272 4.237 3.960 0.008 0.000 0.274 196 G C -0.601 174.538 174.900 0.399 0.000 1.033 196 G CA 0.080 45.331 45.100 0.251 0.000 0.822 196 G HN 0.397 nan 8.290 nan 0.000 0.432 197 V N 1.365 121.548 119.914 0.449 0.000 2.555 197 V HA 0.400 4.525 4.120 0.008 0.000 0.302 197 V C -0.139 176.256 176.094 0.501 0.000 1.038 197 V CA -0.950 61.621 62.300 0.451 0.000 0.887 197 V CB 1.501 33.545 31.823 0.368 0.000 0.991 197 V HN 0.347 nan 8.190 nan 0.000 0.434 198 N N 1.845 120.752 118.700 0.346 0.000 2.738 198 N HA -0.139 4.606 4.740 0.008 0.000 0.249 198 N C -0.416 175.327 175.510 0.388 0.000 1.047 198 N CA 0.482 53.728 53.050 0.326 0.000 0.707 198 N CB -0.841 37.831 38.487 0.308 0.000 0.937 198 N HN 0.446 nan 8.380 nan 0.000 0.545 199 V N 0.862 120.950 119.914 0.289 0.000 2.389 199 V HA 0.098 4.223 4.120 0.008 0.000 0.264 199 V C 0.937 177.199 176.094 0.280 0.000 1.049 199 V CA -0.257 62.184 62.300 0.236 0.000 0.932 199 V CB 1.494 33.464 31.823 0.244 0.000 1.011 199 V HN 0.238 nan 8.190 nan 0.000 0.475 200 Q N 3.489 123.398 119.800 0.182 0.000 2.286 200 Q HA 0.543 4.888 4.340 0.008 0.000 0.257 200 Q C -0.203 175.792 176.000 -0.009 0.000 0.941 200 Q CA 0.105 55.994 55.803 0.145 0.000 0.912 200 Q CB 1.214 30.015 28.738 0.107 0.000 1.192 200 Q HN 0.824 nan 8.270 nan 0.000 0.410 201 S N 1.361 116.988 115.700 -0.121 0.000 2.752 201 S HA 0.456 4.931 4.470 0.008 0.000 0.284 201 S C -1.143 173.403 174.600 -0.090 0.000 1.189 201 S CA -0.359 57.644 58.200 -0.328 0.000 0.835 201 S CB 1.124 63.762 63.200 -0.937 0.000 1.192 201 S HN 0.762 nan 8.310 nan 0.000 0.506 202 T N 0.549 115.002 114.554 -0.167 0.000 2.926 202 T HA 0.507 4.862 4.350 0.008 0.000 0.307 202 T C -0.883 173.764 174.700 -0.088 0.000 1.059 202 T CA 0.142 62.045 62.100 -0.328 0.000 1.122 202 T CB 0.365 68.806 68.868 -0.713 0.000 0.972 202 T HN 0.543 nan 8.240 nan 0.000 0.545 203 Y N 1.736 121.889 120.300 -0.245 0.000 2.552 203 Y HA 0.454 5.010 4.550 0.009 0.000 0.337 203 Y C -2.763 173.147 175.900 0.016 0.000 1.094 203 Y CA -2.485 55.580 58.100 -0.058 0.000 1.028 203 Y CB 2.129 40.587 38.460 -0.004 0.000 1.321 203 Y HN 0.525 nan 8.280 nan 0.000 0.456 204 P HA 0.231 nan 4.420 nan 0.000 0.267 204 P C 0.103 177.364 177.300 -0.065 0.000 1.200 204 P CA 1.994 64.978 63.100 -0.192 0.000 0.772 204 P CB 0.557 32.072 31.700 -0.308 0.000 0.855 205 G N 1.417 110.181 108.800 -0.061 0.000 2.130 205 G HA2 -0.229 3.736 3.960 0.008 0.000 0.216 205 G HA3 -0.229 3.736 3.960 0.008 0.000 0.216 205 G C 0.268 175.105 174.900 -0.105 0.000 0.999 205 G CA 0.039 45.106 45.100 -0.053 0.000 0.686 205 G HN 0.569 nan 8.290 nan 0.000 0.515 206 S N -1.570 114.000 115.700 -0.216 0.000 3.631 206 S HA -0.165 4.310 4.470 0.008 0.000 0.366 206 S C 0.599 174.984 174.600 -0.358 0.000 0.993 206 S CA 2.210 60.103 58.200 -0.512 0.000 1.167 206 S CB -1.649 61.306 63.200 -0.408 0.000 0.909 206 S HN 1.902 nan 8.310 nan 0.000 0.478 207 T N -0.938 113.489 114.554 -0.213 0.000 2.604 207 T HA 0.787 5.142 4.350 0.008 0.000 0.267 207 T C -1.795 172.604 174.700 -0.502 0.000 0.923 207 T CA -0.539 61.432 62.100 -0.216 0.000 1.077 207 T CB 0.916 69.808 68.868 0.041 0.000 1.392 207 T HN 0.219 nan 8.240 nan 0.000 0.531 208 Y N -0.374 120.035 120.300 0.181 0.000 2.470 208 Y HA 0.740 5.295 4.550 0.008 0.000 0.341 208 Y C -0.006 175.901 175.900 0.012 0.000 1.021 208 Y CA -0.953 57.213 58.100 0.110 0.000 1.025 208 Y CB 2.163 40.665 38.460 0.070 0.000 1.266 208 Y HN 0.853 nan 8.280 nan 0.000 0.448 209 A N 0.909 123.777 122.820 0.081 0.000 2.556 209 A HA 0.878 5.203 4.320 0.008 0.000 0.294 209 A C -1.283 176.351 177.584 0.083 0.000 1.091 209 A CA -0.884 51.085 52.037 -0.113 0.000 0.704 209 A CB 1.523 20.097 19.000 -0.710 0.000 1.300 209 A HN 0.527 nan 8.150 nan 0.000 0.406 210 S N 0.445 116.155 115.700 0.016 0.000 2.449 210 S HA 0.742 5.217 4.470 0.008 0.000 0.310 210 S C -0.576 174.001 174.600 -0.038 0.000 1.096 210 S CA -0.342 57.916 58.200 0.096 0.000 1.095 210 S CB 0.500 63.759 63.200 0.098 0.000 1.007 210 S HN 0.528 nan 8.310 nan 0.000 0.474 211 L N 2.644 123.817 121.223 -0.083 0.000 2.303 211 L HA 0.663 5.008 4.340 0.008 0.000 0.256 211 L C -0.612 176.236 176.870 -0.036 0.000 1.034 211 L CA -1.125 53.595 54.840 -0.199 0.000 0.832 211 L CB 1.616 43.361 42.059 -0.523 0.000 1.403 211 L HN 0.455 nan 8.230 nan 0.000 0.419 212 N N 0.324 118.988 118.700 -0.060 0.000 2.238 212 N HA 0.805 5.550 4.740 0.008 0.000 0.302 212 N C -0.563 174.843 175.510 -0.174 0.000 1.072 212 N CA -0.315 52.729 53.050 -0.011 0.000 0.792 212 N CB 2.543 40.996 38.487 -0.056 0.000 1.425 212 N HN 0.849 nan 8.380 nan 0.000 0.478 213 G N -0.449 108.315 108.800 -0.060 0.000 2.350 213 G HA2 0.123 4.088 3.960 0.008 0.000 0.304 213 G HA3 0.123 4.088 3.960 0.008 0.000 0.304 213 G C -0.430 174.619 174.900 0.248 0.000 1.421 213 G CA -0.671 44.341 45.100 -0.147 0.000 0.934 213 G HN 0.570 nan 8.290 nan 0.000 0.632 217 A N -0.023 122.946 122.820 0.247 0.000 1.873 217 A HA -0.048 4.277 4.320 0.008 0.000 0.215 217 A C 1.939 179.667 177.584 0.240 0.000 1.186 217 A CA 2.514 54.684 52.037 0.220 0.000 0.616 217 A CB -1.146 17.943 19.000 0.147 0.000 0.823 217 A HN 0.468 nan 8.150 nan 0.000 0.442 218 T N 1.138 115.799 114.554 0.178 0.000 2.620 218 T HA -0.152 4.203 4.350 0.008 0.000 0.267 218 T C -0.192 174.588 174.700 0.134 0.000 1.044 218 T CA 2.097 64.281 62.100 0.140 0.000 1.161 218 T CB -1.437 67.501 68.868 0.116 0.000 0.862 218 T HN 0.518 nan 8.240 nan 0.000 0.438 219 P HA -0.108 nan 4.420 nan 0.000 0.218 219 P C 0.856 178.159 177.300 0.004 0.000 1.149 219 P CA 1.486 64.608 63.100 0.037 0.000 0.817 219 P CB -0.228 31.464 31.700 -0.014 0.000 0.785 220 H N -0.462 118.621 119.070 0.023 0.000 2.352 220 H HA -0.085 4.476 4.556 0.009 0.000 0.299 220 H C 2.007 177.348 175.328 0.021 0.000 1.097 220 H CA 1.502 57.552 56.048 0.003 0.000 1.311 220 H CB -1.070 28.674 29.762 -0.029 0.000 1.377 220 H HN -0.076 nan 8.280 nan 0.000 0.504 221 V N 0.489 120.502 119.914 0.166 0.000 2.379 221 V HA -0.196 3.929 4.120 0.008 0.000 0.245 221 V C 2.592 178.745 176.094 0.098 0.000 1.044 221 V CA 1.413 63.782 62.300 0.114 0.000 1.036 221 V CB -1.013 30.872 31.823 0.103 0.000 0.664 221 V HN 0.574 nan 8.190 nan 0.000 0.453 222 A N 0.879 123.755 122.820 0.093 0.000 1.908 222 A HA -0.145 4.180 4.320 0.008 0.000 0.218 222 A C 2.411 180.043 177.584 0.080 0.000 1.181 222 A CA 2.163 54.252 52.037 0.088 0.000 0.627 222 A CB -1.264 17.786 19.000 0.084 0.000 0.818 222 A HN 0.529 nan 8.150 nan 0.000 0.445 223 G N -0.732 108.105 108.800 0.062 0.000 2.402 223 G HA2 0.032 3.997 3.960 0.008 0.000 0.216 223 G HA3 0.032 3.997 3.960 0.008 0.000 0.216 223 G C 1.754 176.695 174.900 0.069 0.000 1.162 223 G CA 1.397 46.530 45.100 0.055 0.000 0.777 223 G HN 0.824 nan 8.290 nan 0.000 0.539 224 A N 1.215 124.079 122.820 0.074 0.000 1.933 224 A HA 0.253 4.578 4.320 0.008 0.000 0.218 224 A C 2.809 180.442 177.584 0.082 0.000 1.175 224 A CA 2.204 54.285 52.037 0.073 0.000 0.628 224 A CB -0.767 18.276 19.000 0.072 0.000 0.814 224 A HN 0.794 nan 8.150 nan 0.000 0.444 225 A N -0.094 122.781 122.820 0.092 0.000 1.908 225 A HA 0.108 4.433 4.320 0.008 0.000 0.218 225 A C 2.481 180.113 177.584 0.080 0.000 1.181 225 A CA 2.174 54.272 52.037 0.102 0.000 0.627 225 A CB -0.953 18.113 19.000 0.110 0.000 0.818 225 A HN 1.075 nan 8.150 nan 0.000 0.445 226 A N -0.327 122.535 122.820 0.070 0.000 1.930 226 A HA 0.029 4.354 4.320 0.008 0.000 0.217 226 A C 2.149 179.746 177.584 0.021 0.000 1.175 226 A CA 1.350 53.416 52.037 0.049 0.000 0.627 226 A CB -0.543 18.497 19.000 0.067 0.000 0.815 226 A HN 0.481 nan 8.150 nan 0.000 0.443 227 L N -0.515 120.730 121.223 0.036 0.000 2.017 227 L HA -0.172 4.173 4.340 0.008 0.000 0.208 227 L C 2.509 179.369 176.870 -0.016 0.000 1.073 227 L CA 1.305 56.160 54.840 0.024 0.000 0.745 227 L CB -0.780 41.307 42.059 0.047 0.000 0.894 227 L HN 0.237 nan 8.230 nan 0.000 0.432 228 V N -0.067 119.850 119.914 0.004 0.000 2.407 228 V HA -0.256 3.869 4.120 0.008 0.000 0.248 228 V C 2.551 178.554 176.094 -0.151 0.000 1.055 228 V CA 1.805 64.079 62.300 -0.043 0.000 1.049 228 V CB -0.551 31.336 31.823 0.106 0.000 0.662 228 V HN 0.361 nan 8.190 nan 0.000 0.455 229 K N 0.637 120.987 120.400 -0.083 0.000 2.097 229 K HA -0.201 4.124 4.320 0.008 0.000 0.206 229 K C 2.230 178.724 176.600 -0.177 0.000 1.049 229 K CA 1.688 57.900 56.287 -0.126 0.000 0.933 229 K CB -0.478 31.961 32.500 -0.103 0.000 0.717 229 K HN 0.549 nan 8.250 nan 0.000 0.442 230 Q N 0.029 119.750 119.800 -0.132 0.000 2.084 230 Q HA -0.212 4.133 4.340 0.008 0.000 0.202 230 Q C 1.805 177.714 176.000 -0.151 0.000 0.978 230 Q CA 1.895 57.627 55.803 -0.118 0.000 0.844 230 Q CB -0.131 28.567 28.738 -0.066 0.000 0.898 230 Q HN 0.174 nan 8.270 nan 0.000 0.426 231 K N 0.676 120.967 120.400 -0.182 0.000 2.097 231 K HA -0.045 4.280 4.320 0.008 0.000 0.205 231 K C -0.038 176.352 176.600 -0.350 0.000 1.050 231 K CA 1.218 57.369 56.287 -0.225 0.000 0.938 231 K CB 0.334 32.704 32.500 -0.218 0.000 0.718 231 K HN 0.176 nan 8.250 nan 0.000 0.442 232 N N 0.889 119.287 118.700 -0.503 0.000 2.841 232 N HA 0.161 4.906 4.740 0.008 0.000 0.257 232 N C -2.484 172.762 175.510 -0.441 0.000 1.396 232 N CA -1.230 51.374 53.050 -0.744 0.000 0.823 232 N CB 1.648 39.008 38.487 -1.879 0.000 1.162 232 N HN 0.059 nan 8.380 nan 0.000 0.503 233 P HA -0.130 nan 4.420 nan 0.000 0.219 233 P C 1.441 178.706 177.300 -0.058 0.000 1.146 233 P CA 1.225 64.239 63.100 -0.143 0.000 0.808 233 P CB 0.266 31.900 31.700 -0.109 0.000 0.779 234 S N -3.750 111.939 115.700 -0.017 0.000 2.496 234 S HA -0.037 4.438 4.470 0.008 0.000 0.224 234 S C 0.539 175.288 174.600 0.249 0.000 0.996 234 S CA -0.363 57.901 58.200 0.106 0.000 0.927 234 S CB -0.925 62.354 63.200 0.131 0.000 0.774 234 S HN -0.028 nan 8.310 nan 0.000 0.524 235 W N 4.184 125.464 121.300 -0.033 0.000 2.181 235 W HA 0.492 5.157 4.660 0.007 0.000 0.335 235 W C 1.082 177.597 176.519 -0.007 0.000 1.310 235 W CA -1.407 55.923 57.345 -0.025 0.000 1.226 235 W CB 0.012 29.449 29.460 -0.039 0.000 1.155 235 W HN 0.314 nan 8.180 nan 0.000 0.565 236 S N 1.861 117.676 115.700 0.192 0.000 2.645 236 S HA 0.099 4.574 4.470 0.008 0.000 0.266 236 S C 1.247 175.923 174.600 0.128 0.000 1.258 236 S CA -0.149 58.121 58.200 0.117 0.000 0.990 236 S CB 0.766 63.994 63.200 0.048 0.000 0.967 236 S HN 0.505 nan 8.310 nan 0.000 0.556 237 N N 1.319 120.082 118.700 0.104 0.000 2.037 237 N HA -0.183 4.562 4.740 0.008 0.000 0.196 237 N C 1.480 177.039 175.510 0.082 0.000 1.034 237 N CA 1.925 55.035 53.050 0.101 0.000 0.861 237 N CB -1.607 36.930 38.487 0.083 0.000 1.039 237 N HN 0.408 nan 8.380 nan 0.000 0.427 238 V N 1.020 120.961 119.914 0.046 0.000 2.295 238 V HA -0.246 3.879 4.120 0.008 0.000 0.246 238 V C 2.653 178.740 176.094 -0.012 0.000 1.049 238 V CA 1.987 64.297 62.300 0.016 0.000 1.024 238 V CB -0.902 30.918 31.823 -0.005 0.000 0.648 238 V HN 0.341 nan 8.190 nan 0.000 0.447 239 Q N -0.600 119.161 119.800 -0.064 0.000 2.096 239 Q HA -0.173 4.172 4.340 0.008 0.000 0.204 239 Q C 2.239 178.225 176.000 -0.024 0.000 0.982 239 Q CA 1.862 57.531 55.803 -0.224 0.000 0.850 239 Q CB -0.255 28.166 28.738 -0.527 0.000 0.901 239 Q HN 0.602 nan 8.270 nan 0.000 0.422 240 I N 0.171 120.856 120.570 0.192 0.000 2.202 240 I HA -0.280 3.895 4.170 0.008 0.000 0.242 240 I C 2.653 178.906 176.117 0.226 0.000 1.091 240 I CA 1.037 62.531 61.300 0.323 0.000 1.368 240 I CB -0.290 37.874 38.000 0.274 0.000 1.058 240 I HN 0.158 nan 8.210 nan 0.000 0.410 241 R N 1.225 121.810 120.500 0.141 0.000 2.083 241 R HA -0.203 4.141 4.340 0.008 0.000 0.237 241 R C 2.095 178.449 176.300 0.090 0.000 1.137 241 R CA 2.032 58.195 56.100 0.104 0.000 0.951 241 R CB -0.215 30.132 30.300 0.077 0.000 0.851 241 R HN 0.361 nan 8.270 nan 0.000 0.434 242 N N -0.079 118.661 118.700 0.066 0.000 2.188 242 N HA -0.181 4.564 4.740 0.008 0.000 0.184 242 N C 1.657 177.224 175.510 0.095 0.000 1.018 242 N CA 1.351 54.429 53.050 0.048 0.000 0.858 242 N CB -0.616 37.870 38.487 -0.002 0.000 0.989 242 N HN 0.397 nan 8.380 nan 0.000 0.426 243 H N 1.096 120.186 119.070 0.033 0.000 2.321 243 H HA 0.110 4.671 4.556 0.008 0.000 0.300 243 H C 2.102 177.493 175.328 0.105 0.000 1.087 243 H CA 1.197 57.306 56.048 0.102 0.000 1.319 243 H CB -0.367 29.567 29.762 0.285 0.000 1.379 243 H HN 0.071 nan 8.280 nan 0.000 0.501 244 L N 0.035 121.318 121.223 0.100 0.000 2.042 244 L HA -0.225 4.120 4.340 0.008 0.000 0.210 244 L C 2.448 179.308 176.870 -0.016 0.000 1.076 244 L CA 1.753 56.607 54.840 0.024 0.000 0.749 244 L CB -0.315 41.793 42.059 0.082 0.000 0.893 244 L HN 0.294 nan 8.230 nan 0.000 0.432 245 K N -0.453 119.953 120.400 0.009 0.000 2.062 245 K HA -0.102 4.223 4.320 0.008 0.000 0.205 245 K C 1.885 178.473 176.600 -0.020 0.000 1.051 245 K CA 1.164 57.454 56.287 0.006 0.000 0.941 245 K CB -0.151 32.362 32.500 0.023 0.000 0.719 245 K HN 0.232 nan 8.250 nan 0.000 0.440 246 N N 0.346 119.025 118.700 -0.035 0.000 2.223 246 N HA -0.111 4.634 4.740 0.008 0.000 0.185 246 N C 1.616 177.074 175.510 -0.087 0.000 1.016 246 N CA 1.711 54.735 53.050 -0.044 0.000 0.863 246 N CB -0.215 38.266 38.487 -0.010 0.000 0.983 246 N HN 0.353 nan 8.380 nan 0.000 0.429 247 T N -3.098 111.364 114.554 -0.153 0.000 3.054 247 T HA 0.514 4.869 4.350 0.008 0.000 0.255 247 T C 0.619 175.269 174.700 -0.084 0.000 1.035 247 T CA -0.401 61.611 62.100 -0.147 0.000 0.941 247 T CB 0.075 68.785 68.868 -0.264 0.000 1.026 247 T HN 0.137 nan 8.240 nan 0.000 0.533 248 A N 1.644 124.429 122.820 -0.059 0.000 2.425 248 A HA 0.505 4.830 4.320 0.008 0.000 0.242 248 A C 0.525 178.086 177.584 -0.038 0.000 1.077 248 A CA -0.228 51.788 52.037 -0.036 0.000 0.781 248 A CB -0.112 18.878 19.000 -0.016 0.000 1.020 248 A HN 0.391 nan 8.150 nan 0.000 0.494 249 T N 2.078 116.607 114.554 -0.042 0.000 2.729 249 T HA 0.293 4.648 4.350 0.008 0.000 0.296 249 T C 0.606 175.262 174.700 -0.073 0.000 0.928 249 T CA 0.202 62.271 62.100 -0.053 0.000 1.045 249 T CB 0.528 69.364 68.868 -0.054 0.000 0.902 249 T HN 0.761 nan 8.240 nan 0.000 0.500 250 S N 3.077 118.735 115.700 -0.070 0.000 2.537 250 S HA 0.148 4.623 4.470 0.008 0.000 0.286 250 S C 0.907 175.406 174.600 -0.167 0.000 1.299 250 S CA -0.436 57.711 58.200 -0.089 0.000 1.067 250 S CB -0.079 63.086 63.200 -0.057 0.000 0.864 250 S HN 0.648 nan 8.310 nan 0.000 0.494 251 L N 4.739 125.787 121.223 -0.292 0.000 2.858 251 L HA 0.417 4.762 4.340 0.008 0.000 0.251 251 L C 1.085 177.634 176.870 -0.536 0.000 1.149 251 L CA 0.182 54.700 54.840 -0.537 0.000 0.955 251 L CB -0.297 41.172 42.059 -0.984 0.000 1.289 251 L HN 0.970 nan 8.230 nan 0.000 0.542 252 G N -0.465 108.198 108.800 -0.229 0.000 2.298 252 G HA2 -0.162 3.803 3.960 0.008 0.000 0.309 252 G HA3 -0.162 3.803 3.960 0.008 0.000 0.309 252 G C -0.638 174.357 174.900 0.159 0.000 1.279 252 G CA -0.371 44.720 45.100 -0.015 0.000 1.042 252 G HN -0.123 nan 8.290 nan 0.000 0.480 253 S N -0.011 115.813 115.700 0.206 0.000 2.715 253 S HA 0.251 4.726 4.470 0.008 0.000 0.318 253 S C 2.179 176.884 174.600 0.175 0.000 1.242 253 S CA 1.630 59.915 58.200 0.142 0.000 1.044 253 S CB 0.350 63.586 63.200 0.060 0.000 0.760 253 S HN 2.031 nan 8.310 nan 0.000 0.501 254 T N 2.367 116.982 114.554 0.101 0.000 2.995 254 T HA -0.104 4.251 4.350 0.008 0.000 0.269 254 T C 1.552 176.292 174.700 0.066 0.000 1.091 254 T CA 1.356 63.511 62.100 0.092 0.000 1.128 254 T CB -0.421 68.485 68.868 0.063 0.000 0.891 254 T HN 0.649 nan 8.240 nan 0.000 0.492 255 N N 0.925 119.653 118.700 0.048 0.000 2.223 255 N HA 0.032 4.777 4.740 0.008 0.000 0.185 255 N C 1.698 177.242 175.510 0.056 0.000 1.016 255 N CA 1.161 54.251 53.050 0.066 0.000 0.863 255 N CB -0.430 38.100 38.487 0.071 0.000 0.983 255 N HN 0.478 nan 8.380 nan 0.000 0.429 256 L N -1.747 119.388 121.223 -0.146 0.000 2.249 256 L HA 0.045 4.390 4.340 0.008 0.000 0.207 256 L C 0.792 177.330 176.870 -0.552 0.000 1.090 256 L CA 0.633 55.164 54.840 -0.514 0.000 0.802 256 L CB -0.043 41.493 42.059 -0.873 0.000 0.947 256 L HN 0.216 nan 8.230 nan 0.000 0.453 257 Y N -0.904 119.384 120.300 -0.020 0.000 2.527 257 Y HA 0.401 4.955 4.550 0.008 0.000 0.247 257 Y C 1.568 177.472 175.900 0.006 0.000 1.138 257 Y CA 0.068 58.161 58.100 -0.011 0.000 1.228 257 Y CB 0.116 38.559 38.460 -0.027 0.000 1.252 257 Y HN 0.151 nan 8.280 nan 0.000 0.531 258 G N 0.666 109.545 108.800 0.132 0.000 2.596 258 G HA2 -0.395 3.570 3.960 0.008 0.000 0.295 258 G HA3 -0.395 3.570 3.960 0.008 0.000 0.295 258 G C 1.427 176.383 174.900 0.095 0.000 1.240 258 G CA 0.626 45.782 45.100 0.092 0.000 0.985 258 G HN 0.227 nan 8.290 nan 0.000 0.555 259 S N 1.044 116.784 115.700 0.066 0.000 2.419 259 S HA 0.327 4.802 4.470 0.008 0.000 0.233 259 S C 1.378 175.998 174.600 0.032 0.000 1.016 259 S CA 2.122 60.347 58.200 0.042 0.000 0.974 259 S CB -0.755 62.462 63.200 0.029 0.000 0.786 259 S HN 2.409 nan 8.310 nan 0.000 0.492 260 G N 0.077 108.910 108.800 0.055 0.000 2.331 260 G HA2 0.013 3.978 3.960 0.008 0.000 0.479 260 G HA3 0.013 3.978 3.960 0.008 0.000 0.479 260 G C -1.287 173.622 174.900 0.013 0.000 1.262 260 G CA -0.646 44.458 45.100 0.006 0.000 1.029 260 G HN 0.336 nan 8.290 nan 0.000 0.487 261 L N 0.809 122.016 121.223 -0.027 0.000 2.418 261 L HA 0.628 4.973 4.340 0.008 0.000 0.274 261 L C 1.173 178.035 176.870 -0.013 0.000 1.135 261 L CA -0.110 54.721 54.840 -0.017 0.000 0.870 261 L CB 1.078 43.115 42.059 -0.037 0.000 1.154 261 L HN 1.193 nan 8.230 nan 0.000 0.462 262 V N 6.143 126.056 119.914 -0.001 0.000 2.814 262 V HA 0.054 4.179 4.120 0.008 0.000 0.307 262 V C -0.001 176.087 176.094 -0.010 0.000 1.089 262 V CA 0.259 62.561 62.300 0.002 0.000 1.212 262 V CB 0.523 32.361 31.823 0.025 0.000 0.912 262 V HN 1.023 nan 8.190 nan 0.000 0.497 263 N N 4.753 123.445 118.700 -0.013 0.000 2.609 263 N HA 0.470 5.215 4.740 0.008 0.000 0.268 263 N C 0.319 175.821 175.510 -0.014 0.000 1.106 263 N CA 0.108 53.147 53.050 -0.018 0.000 0.823 263 N CB 1.595 40.066 38.487 -0.027 0.000 1.263 263 N HN 0.694 nan 8.380 nan 0.000 0.533 264 A N 2.284 125.099 122.820 -0.010 0.000 2.067 264 A HA -0.102 4.223 4.320 0.008 0.000 0.219 264 A C 1.757 179.333 177.584 -0.013 0.000 1.158 264 A CA 1.006 53.040 52.037 -0.005 0.000 0.661 264 A CB -0.226 18.764 19.000 -0.017 0.000 0.801 264 A HN 0.687 nan 8.150 nan 0.000 0.452 265 E N 0.693 120.879 120.200 -0.023 0.000 2.046 265 E HA -0.094 4.261 4.350 0.008 0.000 0.190 265 E C 2.162 178.760 176.600 -0.003 0.000 0.982 265 E CA 1.328 57.717 56.400 -0.019 0.000 0.800 265 E CB -0.398 29.287 29.700 -0.024 0.000 0.756 265 E HN 0.427 nan 8.360 nan 0.000 0.449 266 A N 1.245 124.060 122.820 -0.009 0.000 1.930 266 A HA 0.003 4.328 4.320 0.008 0.000 0.217 266 A C 2.366 179.952 177.584 0.003 0.000 1.175 266 A CA 1.936 53.968 52.037 -0.008 0.000 0.627 266 A CB -0.617 18.364 19.000 -0.030 0.000 0.815 266 A HN 0.338 nan 8.150 nan 0.000 0.443 267 A N -0.552 122.265 122.820 -0.004 0.000 2.119 267 A HA 0.063 4.388 4.320 0.008 0.000 0.217 267 A C 1.985 179.690 177.584 0.201 0.000 1.153 267 A CA 1.935 53.999 52.037 0.045 0.000 0.692 267 A CB -0.745 18.282 19.000 0.046 0.000 0.799 267 A HN 0.770 nan 8.150 nan 0.000 0.458 268 T N -3.929 110.682 114.554 0.096 0.000 3.085 268 T HA 0.332 4.687 4.350 0.008 0.000 0.264 268 T C 0.759 175.483 174.700 0.039 0.000 1.019 268 T CA -0.491 61.640 62.100 0.051 0.000 0.910 268 T CB 0.004 68.880 68.868 0.013 0.000 1.059 268 T HN 0.329 nan 8.240 nan 0.000 0.542 269 R N 0.000 120.541 120.500 0.068 0.000 2.786 269 R HA 0.000 4.345 4.340 0.008 0.000 0.208 269 R CA 0.000 56.131 56.100 0.051 0.000 0.921 269 R CB 0.000 30.332 30.300 0.054 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535