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 3gvd_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMSSEELEQ VWSNIKSEAR ALAECEPMLA SFFHATLLKH ENLGSALSYI DATA SEQUENCE LANKLANPIM PAIAIREVVE EAYRSDAHMI VSAARDILAV RLRDPAVDKY DATA SEQUENCE STPLLYLKGF HALQAYRIGH WLWAQDRKAL AIYLQNQVSV AFGVDIHPAA DATA SEQUENCE TIGCGIMLDH ATGIVIGETA VVENDVSILQ SVTLGGTGKT SGDRHPKIRE DATA SEQUENCE GVMIGAGAKI LGNIEVGRGA KIGAGSVVLQ SVPAHTTAAG VPARIVGKPE DATA SEQUENCE SDKPSLDMDQ HFNGS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.564 175.510 0.090 0.000 1.280 -1 N CA 0.000 53.092 53.050 0.070 0.000 0.885 -1 N CB 0.000 38.538 38.487 0.085 0.000 1.341 0 A N 0.855 123.720 122.820 0.075 0.000 2.507 0 A HA 0.465 4.809 4.320 0.039 0.000 0.235 0 A C 0.216 177.839 177.584 0.064 0.000 1.070 0 A CA 0.440 52.525 52.037 0.080 0.000 0.768 0 A CB 0.223 19.245 19.000 0.037 0.000 1.011 0 A HN 0.302 nan 8.150 nan 0.000 0.502 1 M N 2.611 122.251 119.600 0.067 0.000 2.204 1 M HA 0.369 4.872 4.480 0.039 0.000 0.293 1 M C 0.171 176.487 176.300 0.027 0.000 0.994 1 M CA -0.357 54.967 55.300 0.040 0.000 0.925 1 M CB 1.748 34.367 32.600 0.031 0.000 1.577 1 M HN 0.941 nan 8.290 nan 0.000 0.439 2 S N 2.823 118.532 115.700 0.016 0.000 2.537 2 S HA 0.068 4.561 4.470 0.039 0.000 0.286 2 S C 1.155 175.758 174.600 0.004 0.000 1.299 2 S CA 0.216 58.422 58.200 0.010 0.000 1.067 2 S CB 0.950 64.153 63.200 0.006 0.000 0.864 2 S HN 0.932 nan 8.310 nan 0.000 0.494 3 S N 2.561 118.262 115.700 0.001 0.000 2.440 3 S HA -0.230 4.264 4.470 0.039 0.000 0.240 3 S C 1.304 175.900 174.600 -0.006 0.000 1.014 3 S CA 1.506 59.702 58.200 -0.007 0.000 0.980 3 S CB -0.728 62.465 63.200 -0.011 0.000 0.775 3 S HN 0.885 nan 8.310 nan 0.000 0.499 4 E N 0.905 121.103 120.200 -0.003 0.000 2.152 4 E HA -0.073 4.301 4.350 0.039 0.000 0.192 4 E C 2.179 178.776 176.600 -0.005 0.000 0.983 4 E CA 1.141 57.540 56.400 -0.002 0.000 0.818 4 E CB -0.114 29.585 29.700 -0.002 0.000 0.758 4 E HN 0.713 nan 8.360 nan 0.000 0.467 5 E N 0.469 120.666 120.200 -0.007 0.000 2.047 5 E HA -0.185 4.189 4.350 0.039 0.000 0.191 5 E C 1.994 178.583 176.600 -0.018 0.000 0.987 5 E CA 0.585 56.977 56.400 -0.014 0.000 0.799 5 E CB 0.003 29.698 29.700 -0.008 0.000 0.752 5 E HN 0.073 nan 8.360 nan 0.000 0.449 6 L N 1.586 122.803 121.223 -0.010 0.000 2.042 6 L HA -0.216 4.147 4.340 0.039 0.000 0.210 6 L C 1.693 178.579 176.870 0.027 0.000 1.076 6 L CA 1.867 56.703 54.840 -0.006 0.000 0.749 6 L CB -0.175 41.870 42.059 -0.022 0.000 0.893 6 L HN 0.087 nan 8.230 nan 0.000 0.432 7 E N -1.286 118.932 120.200 0.030 0.000 2.274 7 E HA -0.244 4.130 4.350 0.039 0.000 0.194 7 E C 2.018 178.654 176.600 0.060 0.000 0.996 7 E CA 0.807 57.253 56.400 0.078 0.000 0.840 7 E CB -0.077 29.652 29.700 0.048 0.000 0.772 7 E HN 0.651 nan 8.360 nan 0.000 0.491 8 Q N 0.684 120.483 119.800 -0.002 0.000 2.083 8 Q HA -0.113 4.251 4.340 0.039 0.000 0.198 8 Q C 2.205 178.131 176.000 -0.125 0.000 0.969 8 Q CA 0.897 56.668 55.803 -0.054 0.000 0.838 8 Q CB 0.252 28.955 28.738 -0.060 0.000 0.900 8 Q HN 0.112 nan 8.270 nan 0.000 0.436 9 V N 0.422 120.259 119.914 -0.127 0.000 2.261 9 V HA -0.268 3.875 4.120 0.039 0.000 0.246 9 V C 1.907 177.908 176.094 -0.155 0.000 1.047 9 V CA 1.945 64.104 62.300 -0.234 0.000 1.015 9 V CB -0.845 30.882 31.823 -0.160 0.000 0.642 9 V HN 0.658 nan 8.190 nan 0.000 0.446 10 W N 0.607 121.809 121.300 -0.162 0.000 2.342 10 W HA -0.224 4.458 4.660 0.037 0.000 0.297 10 W C 2.390 178.843 176.519 -0.110 0.000 1.213 10 W CA 1.850 59.123 57.345 -0.120 0.000 1.251 10 W CB -0.147 29.261 29.460 -0.088 0.000 1.136 10 W HN 0.315 nan 8.180 nan 0.000 0.526 11 S N 0.873 116.444 115.700 -0.215 0.000 2.428 11 S HA -0.164 4.330 4.470 0.039 0.000 0.230 11 S C 1.346 175.759 174.600 -0.312 0.000 1.014 11 S CA 1.181 59.213 58.200 -0.281 0.000 0.957 11 S CB -0.355 62.783 63.200 -0.105 0.000 0.784 11 S HN 0.302 nan 8.310 nan 0.000 0.499 12 N N 1.797 120.316 118.700 -0.301 0.000 2.142 12 N HA 0.065 4.829 4.740 0.039 0.000 0.186 12 N C 1.630 176.992 175.510 -0.246 0.000 1.023 12 N CA 0.942 53.842 53.050 -0.249 0.000 0.852 12 N CB -0.373 37.894 38.487 -0.366 0.000 0.998 12 N HN 0.374 nan 8.380 nan 0.000 0.424 13 I N 1.214 121.559 120.570 -0.375 0.000 2.226 13 I HA -0.217 3.977 4.170 0.039 0.000 0.245 13 I C 2.376 178.186 176.117 -0.511 0.000 1.100 13 I CA 1.062 62.124 61.300 -0.396 0.000 1.374 13 I CB -0.119 37.596 38.000 -0.474 0.000 1.057 13 I HN 0.083 nan 8.210 nan 0.000 0.413 14 K N 0.145 120.099 120.400 -0.743 0.000 2.211 14 K HA -0.165 4.179 4.320 0.039 0.000 0.203 14 K C 2.345 178.746 176.600 -0.332 0.000 1.050 14 K CA 1.262 57.194 56.287 -0.591 0.000 0.945 14 K CB -0.015 32.103 32.500 -0.637 0.000 0.732 14 K HN 0.149 nan 8.250 nan 0.000 0.451 15 S N 0.911 116.442 115.700 -0.282 0.000 2.368 15 S HA -0.138 4.355 4.470 0.039 0.000 0.224 15 S C 1.521 176.021 174.600 -0.168 0.000 1.029 15 S CA 1.283 59.374 58.200 -0.181 0.000 0.988 15 S CB -0.035 63.082 63.200 -0.138 0.000 0.838 15 S HN 0.327 nan 8.310 nan 0.000 0.462 16 E N 0.995 121.088 120.200 -0.179 0.000 2.051 16 E HA -0.094 4.279 4.350 0.039 0.000 0.192 16 E C 2.440 178.889 176.600 -0.251 0.000 0.991 16 E CA 1.042 57.337 56.400 -0.176 0.000 0.799 16 E CB -0.381 29.233 29.700 -0.143 0.000 0.748 16 E HN 0.611 nan 8.360 nan 0.000 0.449 17 A N 1.779 124.429 122.820 -0.283 0.000 1.917 17 A HA -0.251 4.093 4.320 0.039 0.000 0.219 17 A C 2.135 179.558 177.584 -0.269 0.000 1.182 17 A CA 1.379 53.221 52.037 -0.325 0.000 0.633 17 A CB -0.454 18.406 19.000 -0.234 0.000 0.819 17 A HN 0.030 nan 8.150 nan 0.000 0.448 18 R N -0.546 119.847 120.500 -0.178 0.000 2.081 18 R HA -0.092 4.271 4.340 0.039 0.000 0.235 18 R C 2.408 178.641 176.300 -0.112 0.000 1.131 18 R CA 1.564 57.600 56.100 -0.106 0.000 0.960 18 R CB -0.771 29.480 30.300 -0.082 0.000 0.856 18 R HN 0.512 nan 8.270 nan 0.000 0.436 19 A N 0.849 123.584 122.820 -0.142 0.000 1.930 19 A HA -0.076 4.268 4.320 0.039 0.000 0.217 19 A C 2.382 179.872 177.584 -0.158 0.000 1.175 19 A CA 0.841 52.807 52.037 -0.119 0.000 0.627 19 A CB -0.441 18.495 19.000 -0.108 0.000 0.815 19 A HN 0.241 nan 8.150 nan 0.000 0.443 20 L N -0.793 120.239 121.223 -0.318 0.000 2.017 20 L HA -0.212 4.152 4.340 0.039 0.000 0.208 20 L C 3.142 179.831 176.870 -0.302 0.000 1.073 20 L CA 1.210 55.735 54.840 -0.526 0.000 0.745 20 L CB -0.676 40.594 42.059 -1.315 0.000 0.894 20 L HN 0.455 nan 8.230 nan 0.000 0.432 21 A N 0.066 122.774 122.820 -0.187 0.000 1.908 21 A HA -0.278 4.065 4.320 0.039 0.000 0.218 21 A C 2.223 179.894 177.584 0.145 0.000 1.181 21 A CA 2.017 54.189 52.037 0.225 0.000 0.627 21 A CB -0.531 18.595 19.000 0.209 0.000 0.818 21 A HN 0.544 nan 8.150 nan 0.000 0.445 22 E N -0.032 120.196 120.200 0.047 0.000 2.017 22 E HA -0.233 4.141 4.350 0.039 0.000 0.193 22 E C 2.117 178.748 176.600 0.053 0.000 0.997 22 E CA 2.010 58.434 56.400 0.040 0.000 0.804 22 E CB -0.526 29.178 29.700 0.007 0.000 0.757 22 E HN 0.751 nan 8.360 nan 0.000 0.448 23 C N 0.393 119.715 119.300 0.037 0.000 2.422 23 C HA 0.037 4.521 4.460 0.039 0.000 0.286 23 C C 1.053 176.097 174.990 0.090 0.000 1.412 23 C CA 0.265 59.311 59.018 0.047 0.000 1.786 23 C CB -0.656 27.098 27.740 0.023 0.000 1.835 23 C HN 0.365 nan 8.230 nan 0.000 0.533 24 E N 0.823 121.115 120.200 0.154 0.000 2.731 24 E HA 0.393 4.767 4.350 0.039 0.000 0.248 24 E C -1.941 174.782 176.600 0.206 0.000 1.084 24 E CA -2.163 54.355 56.400 0.198 0.000 0.776 24 E CB 0.981 30.854 29.700 0.287 0.000 1.404 24 E HN 0.152 nan 8.360 nan 0.000 0.395 25 P HA -0.109 nan 4.420 nan 0.000 0.219 25 P C 1.162 178.517 177.300 0.092 0.000 1.146 25 P CA 1.140 64.303 63.100 0.104 0.000 0.808 25 P CB 0.144 31.884 31.700 0.066 0.000 0.779 26 M N -1.834 117.814 119.600 0.080 0.000 2.394 26 M HA -0.032 4.472 4.480 0.039 0.000 0.264 26 M C 1.471 177.789 176.300 0.031 0.000 1.073 26 M CA 1.327 56.655 55.300 0.046 0.000 1.111 26 M CB -0.253 32.364 32.600 0.028 0.000 1.401 26 M HN -0.077 nan 8.290 nan 0.000 0.448 27 L N -1.526 119.732 121.223 0.058 0.000 2.766 27 L HA 0.263 4.627 4.340 0.039 0.000 0.242 27 L C 2.261 179.105 176.870 -0.044 0.000 1.136 27 L CA -0.245 54.552 54.840 -0.072 0.000 0.933 27 L CB -0.247 41.694 42.059 -0.196 0.000 1.241 27 L HN 0.162 nan 8.230 nan 0.000 0.522 28 A N 0.097 123.033 122.820 0.195 0.000 1.883 28 A HA -0.207 4.136 4.320 0.039 0.000 0.217 28 A C 2.433 180.147 177.584 0.217 0.000 1.186 28 A CA 2.270 54.484 52.037 0.296 0.000 0.624 28 A CB -0.491 18.624 19.000 0.191 0.000 0.822 28 A HN 0.316 nan 8.150 nan 0.000 0.444 29 S N -1.435 114.347 115.700 0.136 0.000 2.399 29 S HA -0.108 4.386 4.470 0.039 0.000 0.231 29 S C 1.581 176.291 174.600 0.182 0.000 1.022 29 S CA 1.410 59.690 58.200 0.134 0.000 0.983 29 S CB -0.465 62.792 63.200 0.095 0.000 0.803 29 S HN 0.632 nan 8.310 nan 0.000 0.480 30 F N 1.813 121.739 119.950 -0.040 0.000 2.098 30 F HA -0.021 4.530 4.527 0.039 0.000 0.294 30 F C 1.563 177.344 175.800 -0.033 0.000 1.107 30 F CA 1.130 59.077 58.000 -0.089 0.000 1.234 30 F CB -0.699 38.144 39.000 -0.262 0.000 1.002 30 F HN 0.132 nan 8.300 nan 0.000 0.472 31 F N 0.268 120.146 119.950 -0.120 0.000 2.161 31 F HA -0.215 4.335 4.527 0.038 0.000 0.300 31 F C 2.851 178.564 175.800 -0.145 0.000 1.089 31 F CA 1.821 59.688 58.000 -0.221 0.000 1.282 31 F CB -1.544 37.438 39.000 -0.031 0.000 1.010 31 F HN 0.248 nan 8.300 nan 0.000 0.485 32 H N -0.030 119.074 119.070 0.057 0.000 2.284 32 H HA -0.043 4.537 4.556 0.039 0.000 0.304 32 H C 2.263 177.514 175.328 -0.127 0.000 1.069 32 H CA 1.437 57.476 56.048 -0.015 0.000 1.327 32 H CB -0.165 29.603 29.762 0.010 0.000 1.387 32 H HN 0.200 nan 8.280 nan 0.000 0.498 33 A N 0.078 122.873 122.820 -0.043 0.000 1.972 33 A HA -0.166 4.177 4.320 0.039 0.000 0.219 33 A C 2.607 179.869 177.584 -0.536 0.000 1.169 33 A CA 2.459 54.360 52.037 -0.226 0.000 0.635 33 A CB -0.884 18.127 19.000 0.019 0.000 0.810 33 A HN 0.681 nan 8.150 nan 0.000 0.446 34 T N -3.385 110.974 114.554 -0.325 0.000 3.039 34 T HA 0.253 4.627 4.350 0.039 0.000 0.250 34 T C 1.604 176.354 174.700 0.084 0.000 1.052 34 T CA 0.993 62.984 62.100 -0.182 0.000 1.125 34 T CB -0.167 68.640 68.868 -0.103 0.000 0.908 34 T HN 0.272 nan 8.240 nan 0.000 0.473 35 L N -0.692 120.523 121.223 -0.013 0.000 2.588 35 L HA 0.368 4.732 4.340 0.039 0.000 0.194 35 L C 2.207 179.101 176.870 0.041 0.000 1.070 35 L CA -0.101 54.812 54.840 0.122 0.000 0.852 35 L CB -0.363 41.671 42.059 -0.042 0.000 1.199 35 L HN 0.107 nan 8.230 nan 0.000 0.486 36 L N 0.837 121.965 121.223 -0.158 0.000 2.201 36 L HA -0.081 4.283 4.340 0.039 0.000 0.212 36 L C 2.301 178.966 176.870 -0.341 0.000 1.105 36 L CA 1.615 56.320 54.840 -0.225 0.000 0.775 36 L CB -0.863 41.066 42.059 -0.217 0.000 0.913 36 L HN 0.209 nan 8.230 nan 0.000 0.440 37 K N -1.508 118.548 120.400 -0.573 0.000 2.366 37 K HA -0.011 4.332 4.320 0.039 0.000 0.198 37 K C 0.111 176.472 176.600 -0.399 0.000 1.044 37 K CA 0.225 56.177 56.287 -0.558 0.000 0.973 37 K CB 0.048 32.130 32.500 -0.696 0.000 0.767 37 K HN 0.348 nan 8.250 nan 0.000 0.475 38 H N 0.636 119.687 119.070 -0.031 0.000 2.481 38 H HA 0.145 4.724 4.556 0.039 0.000 0.339 38 H C 0.446 175.843 175.328 0.115 0.000 1.131 38 H CA 0.022 56.069 56.048 -0.003 0.000 1.301 38 H CB 1.518 31.241 29.762 -0.065 0.000 1.476 38 H HN 0.065 nan 8.280 nan 0.000 0.529 39 E N 0.709 120.943 120.200 0.057 0.000 2.452 39 E HA 0.001 4.374 4.350 0.039 0.000 0.197 39 E C -0.226 176.159 176.600 -0.359 0.000 1.022 39 E CA 0.086 56.501 56.400 0.025 0.000 0.890 39 E CB 0.469 30.165 29.700 -0.007 0.000 0.918 39 E HN 0.641 nan 8.360 nan 0.000 0.496 40 N N -1.387 116.720 118.700 -0.987 0.000 2.934 40 N HA 0.051 4.814 4.740 0.039 0.000 0.253 40 N C -0.049 174.328 175.510 -1.887 0.000 1.466 40 N CA -0.686 51.469 53.050 -1.492 0.000 0.858 40 N CB 0.531 38.643 38.487 -0.626 0.000 1.459 40 N HN -0.114 nan 8.380 nan 0.000 0.532 41 L N -0.124 120.394 121.223 -1.176 0.000 2.156 41 L HA 0.360 4.724 4.340 0.039 0.000 0.208 41 L C 1.785 178.387 176.870 -0.447 0.000 1.095 41 L CA 2.287 56.732 54.840 -0.659 0.000 0.770 41 L CB -0.998 40.997 42.059 -0.106 0.000 0.914 41 L HN 0.875 nan 8.230 nan 0.000 0.439 42 G N -1.449 107.092 108.800 -0.432 0.000 2.408 42 G HA2 -0.205 3.779 3.960 0.039 0.000 0.217 42 G HA3 -0.205 3.779 3.960 0.039 0.000 0.217 42 G C 1.531 176.318 174.900 -0.189 0.000 1.150 42 G CA 0.769 45.683 45.100 -0.310 0.000 0.776 42 G HN 0.465 nan 8.290 nan 0.000 0.542 43 S N 1.208 116.697 115.700 -0.352 0.000 2.359 43 S HA -0.139 4.354 4.470 0.039 0.000 0.222 43 S C 2.827 177.038 174.600 -0.647 0.000 1.038 43 S CA 1.519 59.435 58.200 -0.472 0.000 1.051 43 S CB -0.583 62.280 63.200 -0.561 0.000 0.944 43 S HN 0.605 nan 8.310 nan 0.000 0.433 44 A N 1.385 123.835 122.820 -0.617 0.000 1.865 44 A HA -0.101 4.242 4.320 0.039 0.000 0.217 44 A C 2.156 179.747 177.584 0.010 0.000 1.191 44 A CA 1.683 53.574 52.037 -0.242 0.000 0.623 44 A CB -0.949 18.125 19.000 0.125 0.000 0.826 44 A HN 0.396 nan 8.150 nan 0.000 0.444 45 L N 0.968 122.216 121.223 0.042 0.000 2.012 45 L HA -0.186 4.177 4.340 0.039 0.000 0.210 45 L C 2.847 179.834 176.870 0.195 0.000 1.073 45 L CA 2.964 57.914 54.840 0.183 0.000 0.748 45 L CB -0.830 41.337 42.059 0.181 0.000 0.891 45 L HN 0.564 nan 8.230 nan 0.000 0.431 46 S N -2.119 113.685 115.700 0.173 0.000 2.419 46 S HA -0.275 4.218 4.470 0.039 0.000 0.233 46 S C 2.115 176.759 174.600 0.074 0.000 1.016 46 S CA 1.219 59.470 58.200 0.085 0.000 0.974 46 S CB -1.091 62.116 63.200 0.013 0.000 0.786 46 S HN 0.568 nan 8.310 nan 0.000 0.492 47 Y N 2.220 122.504 120.300 -0.026 0.000 2.153 47 Y HA -0.001 4.573 4.550 0.040 0.000 0.289 47 Y C 2.220 178.159 175.900 0.065 0.000 1.127 47 Y CA 1.483 59.598 58.100 0.026 0.000 1.131 47 Y CB -0.302 38.195 38.460 0.062 0.000 0.995 47 Y HN 0.154 nan 8.280 nan 0.000 0.505 48 I N 0.327 121.044 120.570 0.245 0.000 2.151 48 I HA -0.342 3.851 4.170 0.039 0.000 0.243 48 I C 2.369 178.513 176.117 0.045 0.000 1.080 48 I CA 1.674 63.072 61.300 0.163 0.000 1.339 48 I CB -1.652 36.470 38.000 0.204 0.000 1.039 48 I HN 0.345 nan 8.210 nan 0.000 0.409 49 L N 0.376 121.637 121.223 0.063 0.000 2.109 49 L HA -0.091 4.273 4.340 0.039 0.000 0.207 49 L C 2.846 179.726 176.870 0.016 0.000 1.086 49 L CA 1.045 55.917 54.840 0.053 0.000 0.760 49 L CB -0.774 41.334 42.059 0.081 0.000 0.910 49 L HN 0.173 nan 8.230 nan 0.000 0.437 50 A N 0.753 123.557 122.820 -0.027 0.000 1.892 50 A HA -0.249 4.094 4.320 0.039 0.000 0.218 50 A C 2.082 179.624 177.584 -0.069 0.000 1.188 50 A CA 2.185 54.184 52.037 -0.064 0.000 0.631 50 A CB -0.601 18.328 19.000 -0.119 0.000 0.822 50 A HN 0.432 nan 8.150 nan 0.000 0.447 51 N N -0.149 118.493 118.700 -0.095 0.000 2.142 51 N HA -0.097 4.666 4.740 0.039 0.000 0.186 51 N C 1.637 177.145 175.510 -0.004 0.000 1.023 51 N CA 1.253 54.265 53.050 -0.063 0.000 0.852 51 N CB -0.274 38.181 38.487 -0.053 0.000 0.998 51 N HN 0.365 nan 8.380 nan 0.000 0.424 52 K N 0.484 120.900 120.400 0.027 0.000 2.057 52 K HA -0.020 4.323 4.320 0.039 0.000 0.207 52 K C 1.447 178.045 176.600 -0.004 0.000 1.049 52 K CA 0.663 56.999 56.287 0.081 0.000 0.931 52 K CB -0.339 32.294 32.500 0.222 0.000 0.714 52 K HN 0.124 nan 8.250 nan 0.000 0.440 53 L N 0.576 121.795 121.223 -0.006 0.000 2.591 53 L HA 0.163 4.526 4.340 0.039 0.000 0.228 53 L C 0.706 177.563 176.870 -0.022 0.000 1.133 53 L CA -0.044 54.768 54.840 -0.046 0.000 0.880 53 L CB -1.136 40.926 42.059 0.005 0.000 1.033 53 L HN -0.071 nan 8.230 nan 0.000 0.450 54 A N 0.750 123.560 122.820 -0.016 0.000 2.445 54 A HA 0.411 4.755 4.320 0.039 0.000 0.242 54 A C 0.396 177.981 177.584 0.002 0.000 1.075 54 A CA 0.070 52.107 52.037 -0.000 0.000 0.777 54 A CB 0.104 19.095 19.000 -0.014 0.000 1.013 54 A HN 0.385 nan 8.150 nan 0.000 0.493 55 N N 1.692 120.411 118.700 0.031 0.000 2.598 55 N HA 0.280 5.044 4.740 0.039 0.000 0.263 55 N C -2.803 172.734 175.510 0.045 0.000 1.254 55 N CA -1.434 51.637 53.050 0.036 0.000 0.863 55 N CB 1.725 40.249 38.487 0.062 0.000 1.586 55 N HN 0.056 nan 8.380 nan 0.000 0.491 56 P HA -0.093 nan 4.420 nan 0.000 0.217 56 P C 1.608 178.924 177.300 0.028 0.000 1.148 56 P CA 0.978 64.091 63.100 0.023 0.000 0.834 56 P CB 0.252 31.963 31.700 0.019 0.000 0.783 57 I N -2.212 118.394 120.570 0.061 0.000 2.361 57 I HA -0.082 4.112 4.170 0.039 0.000 0.251 57 I C 1.414 177.520 176.117 -0.019 0.000 1.133 57 I CA 1.515 62.845 61.300 0.049 0.000 1.413 57 I CB -0.818 37.285 38.000 0.172 0.000 1.073 57 I HN 0.132 nan 8.210 nan 0.000 0.424 58 M N 0.889 120.504 119.600 0.025 0.000 2.356 58 M HA 0.314 4.818 4.480 0.039 0.000 0.215 58 M C -2.820 173.491 176.300 0.018 0.000 0.978 58 M CA -1.300 53.990 55.300 -0.017 0.000 0.972 58 M CB 2.296 34.850 32.600 -0.076 0.000 2.529 58 M HN -0.284 nan 8.290 nan 0.000 0.447 59 P HA 0.318 nan 4.420 nan 0.000 0.276 59 P C 0.186 177.477 177.300 -0.016 0.000 1.261 59 P CA -0.106 62.991 63.100 -0.005 0.000 0.800 59 P CB 0.533 32.226 31.700 -0.011 0.000 1.066 60 A N 1.024 123.826 122.820 -0.029 0.000 1.927 60 A HA -0.220 4.124 4.320 0.039 0.000 0.220 60 A C 2.173 179.722 177.584 -0.059 0.000 1.185 60 A CA 1.782 53.785 52.037 -0.056 0.000 0.639 60 A CB -1.762 17.183 19.000 -0.092 0.000 0.820 60 A HN 0.604 nan 8.150 nan 0.000 0.451 61 I N -0.979 119.565 120.570 -0.044 0.000 2.394 61 I HA -0.202 3.991 4.170 0.039 0.000 0.251 61 I C 2.565 178.666 176.117 -0.027 0.000 1.136 61 I CA 1.066 62.348 61.300 -0.031 0.000 1.425 61 I CB -0.060 37.932 38.000 -0.014 0.000 1.079 61 I HN 0.359 nan 8.210 nan 0.000 0.425 62 A N 0.134 122.937 122.820 -0.028 0.000 2.072 62 A HA 0.024 4.367 4.320 0.039 0.000 0.216 62 A C 2.116 179.680 177.584 -0.034 0.000 1.156 62 A CA 0.700 52.719 52.037 -0.031 0.000 0.701 62 A CB -0.437 18.542 19.000 -0.036 0.000 0.816 62 A HN 0.438 nan 8.150 nan 0.000 0.458 63 I N -1.308 119.243 120.570 -0.031 0.000 2.584 63 I HA -0.092 4.101 4.170 0.039 0.000 0.255 63 I C 2.562 178.647 176.117 -0.054 0.000 1.145 63 I CA 0.714 61.997 61.300 -0.029 0.000 1.462 63 I CB -0.197 37.797 38.000 -0.009 0.000 1.102 63 I HN 0.307 nan 8.210 nan 0.000 0.433 64 R N 1.211 121.677 120.500 -0.058 0.000 2.120 64 R HA -0.170 4.194 4.340 0.039 0.000 0.234 64 R C 1.983 178.236 176.300 -0.078 0.000 1.123 64 R CA 1.333 57.392 56.100 -0.067 0.000 0.975 64 R CB 0.024 30.299 30.300 -0.041 0.000 0.866 64 R HN 0.417 nan 8.270 nan 0.000 0.446 65 E N -0.365 119.801 120.200 -0.057 0.000 2.047 65 E HA -0.158 4.215 4.350 0.039 0.000 0.191 65 E C 2.025 178.580 176.600 -0.075 0.000 0.987 65 E CA 1.426 57.794 56.400 -0.054 0.000 0.799 65 E CB 0.011 29.693 29.700 -0.031 0.000 0.752 65 E HN 0.149 nan 8.360 nan 0.000 0.449 66 V N 1.309 121.185 119.914 -0.063 0.000 2.255 66 V HA -0.241 3.903 4.120 0.039 0.000 0.247 66 V C 2.460 178.455 176.094 -0.165 0.000 1.051 66 V CA 1.465 63.736 62.300 -0.048 0.000 1.018 66 V CB -0.414 31.407 31.823 -0.004 0.000 0.641 66 V HN 0.117 nan 8.190 nan 0.000 0.445 67 V N -0.385 119.389 119.914 -0.233 0.000 2.453 67 V HA -0.306 3.838 4.120 0.039 0.000 0.252 67 V C 2.353 178.005 176.094 -0.738 0.000 1.068 67 V CA 2.366 64.374 62.300 -0.486 0.000 1.070 67 V CB -0.560 31.022 31.823 -0.401 0.000 0.664 67 V HN 0.618 nan 8.190 nan 0.000 0.461 68 E N -0.417 119.536 120.200 -0.412 0.000 2.190 68 E HA -0.142 4.231 4.350 0.039 0.000 0.191 68 E C 2.246 178.692 176.600 -0.257 0.000 0.978 68 E CA 0.662 56.882 56.400 -0.300 0.000 0.839 68 E CB 0.025 29.644 29.700 -0.135 0.000 0.787 68 E HN 0.743 nan 8.360 nan 0.000 0.473 69 E N 0.413 120.466 120.200 -0.246 0.000 2.077 69 E HA -0.228 4.146 4.350 0.039 0.000 0.193 69 E C 1.922 178.217 176.600 -0.507 0.000 0.989 69 E CA 1.188 57.459 56.400 -0.215 0.000 0.800 69 E CB -0.154 29.508 29.700 -0.063 0.000 0.746 69 E HN 0.242 nan 8.360 nan 0.000 0.452 70 A N 0.438 122.731 122.820 -0.878 0.000 1.908 70 A HA -0.190 4.153 4.320 0.039 0.000 0.218 70 A C 1.932 179.020 177.584 -0.827 0.000 1.181 70 A CA 1.568 52.648 52.037 -1.595 0.000 0.627 70 A CB -0.935 17.360 19.000 -1.175 0.000 0.818 70 A HN 0.470 nan 8.150 nan 0.000 0.445 71 Y N -0.302 119.700 120.300 -0.497 0.000 2.373 71 Y HA -0.017 4.556 4.550 0.037 0.000 0.293 71 Y C 2.496 178.249 175.900 -0.245 0.000 1.129 71 Y CA 0.721 58.629 58.100 -0.320 0.000 1.226 71 Y CB -0.562 37.763 38.460 -0.225 0.000 1.000 71 Y HN 0.302 nan 8.280 nan 0.000 0.549 72 R N -1.092 119.358 120.500 -0.082 0.000 2.148 72 R HA -0.085 4.279 4.340 0.039 0.000 0.223 72 R C 2.500 178.768 176.300 -0.054 0.000 1.088 72 R CA 1.211 57.276 56.100 -0.058 0.000 0.985 72 R CB -0.266 30.004 30.300 -0.050 0.000 0.880 72 R HN 0.143 nan 8.270 nan 0.000 0.451 73 S N 0.175 115.804 115.700 -0.118 0.000 2.425 73 S HA -0.090 4.403 4.470 0.039 0.000 0.225 73 S C 0.291 174.892 174.600 0.003 0.000 1.024 73 S CA 0.716 58.908 58.200 -0.014 0.000 0.951 73 S CB 0.283 63.534 63.200 0.086 0.000 0.796 73 S HN 0.125 nan 8.310 nan 0.000 0.498 74 D N 0.053 120.396 120.400 -0.096 0.000 2.517 74 D HA 0.551 5.214 4.640 0.039 0.000 0.263 74 D C 0.556 176.845 176.300 -0.018 0.000 1.233 74 D CA 0.194 54.187 54.000 -0.012 0.000 0.849 74 D CB 0.768 41.582 40.800 0.022 0.000 1.261 74 D HN 0.150 nan 8.370 nan 0.000 0.516 75 A N 2.170 124.983 122.820 -0.011 0.000 1.986 75 A HA -0.249 4.094 4.320 0.039 0.000 0.220 75 A C 1.943 179.497 177.584 -0.051 0.000 1.171 75 A CA 1.419 53.426 52.037 -0.051 0.000 0.640 75 A CB -0.826 18.156 19.000 -0.030 0.000 0.811 75 A HN 0.766 nan 8.150 nan 0.000 0.451 76 H N -0.920 118.119 119.070 -0.051 0.000 2.489 76 H HA -0.048 4.531 4.556 0.040 0.000 0.295 76 H C 1.817 177.113 175.328 -0.053 0.000 1.082 76 H CA 1.561 57.587 56.048 -0.036 0.000 1.295 76 H CB -0.129 29.636 29.762 0.005 0.000 1.380 76 H HN 0.510 nan 8.280 nan 0.000 0.548 77 M N -0.099 119.397 119.600 -0.173 0.000 2.279 77 M HA -0.148 4.355 4.480 0.039 0.000 0.264 77 M C 2.041 178.129 176.300 -0.353 0.000 1.062 77 M CA 1.205 56.376 55.300 -0.215 0.000 1.099 77 M CB 0.078 32.639 32.600 -0.065 0.000 1.394 77 M HN 0.260 nan 8.290 nan 0.000 0.426 78 I N -1.576 118.747 120.570 -0.412 0.000 2.480 78 I HA -0.165 4.028 4.170 0.039 0.000 0.251 78 I C 2.102 178.065 176.117 -0.256 0.000 1.124 78 I CA 0.392 61.449 61.300 -0.404 0.000 1.444 78 I CB -0.121 37.621 38.000 -0.430 0.000 1.098 78 I HN -0.035 nan 8.210 nan 0.000 0.428 79 V N 0.241 119.998 119.914 -0.261 0.000 2.332 79 V HA -0.295 3.849 4.120 0.039 0.000 0.248 79 V C 2.550 178.508 176.094 -0.226 0.000 1.055 79 V CA 2.169 64.349 62.300 -0.201 0.000 1.038 79 V CB -0.592 31.161 31.823 -0.117 0.000 0.651 79 V HN 0.382 nan 8.190 nan 0.000 0.450 80 S N 0.189 115.653 115.700 -0.394 0.000 2.353 80 S HA -0.239 4.254 4.470 0.039 0.000 0.222 80 S C 2.240 176.802 174.600 -0.064 0.000 1.035 80 S CA 1.587 59.650 58.200 -0.229 0.000 1.025 80 S CB -0.601 62.459 63.200 -0.234 0.000 0.902 80 S HN 0.678 nan 8.310 nan 0.000 0.440 81 A N 1.320 124.104 122.820 -0.059 0.000 1.940 81 A HA 0.024 4.368 4.320 0.039 0.000 0.219 81 A C 2.300 180.000 177.584 0.194 0.000 1.176 81 A CA 1.853 53.955 52.037 0.108 0.000 0.631 81 A CB -0.958 18.092 19.000 0.083 0.000 0.814 81 A HN 0.540 nan 8.150 nan 0.000 0.446 82 A N -0.957 121.901 122.820 0.063 0.000 1.968 82 A HA -0.051 4.292 4.320 0.039 0.000 0.217 82 A C 2.213 179.831 177.584 0.057 0.000 1.169 82 A CA 1.069 53.138 52.037 0.052 0.000 0.638 82 A CB -0.347 18.655 19.000 0.004 0.000 0.812 82 A HN 0.377 nan 8.150 nan 0.000 0.446 83 R N 0.361 120.891 120.500 0.048 0.000 2.075 83 R HA -0.099 4.265 4.340 0.039 0.000 0.232 83 R C 1.423 177.775 176.300 0.086 0.000 1.126 83 R CA 1.491 57.625 56.100 0.056 0.000 0.963 83 R CB -0.737 29.589 30.300 0.044 0.000 0.858 83 R HN 0.517 nan 8.270 nan 0.000 0.435 84 D N 0.791 121.270 120.400 0.131 0.000 2.104 84 D HA -0.131 4.533 4.640 0.039 0.000 0.194 84 D C 2.057 178.457 176.300 0.167 0.000 0.994 84 D CA 1.020 55.136 54.000 0.194 0.000 0.830 84 D CB -0.287 40.701 40.800 0.314 0.000 0.959 84 D HN 0.204 nan 8.370 nan 0.000 0.452 85 I N 0.307 120.952 120.570 0.124 0.000 2.163 85 I HA -0.261 3.932 4.170 0.039 0.000 0.243 85 I C 2.200 178.342 176.117 0.042 0.000 1.085 85 I CA 0.552 61.825 61.300 -0.045 0.000 1.347 85 I CB -0.161 37.791 38.000 -0.079 0.000 1.044 85 I HN 0.002 nan 8.210 nan 0.000 0.408 86 L N 0.901 122.177 121.223 0.089 0.000 2.042 86 L HA -0.201 4.163 4.340 0.039 0.000 0.210 86 L C 2.741 179.650 176.870 0.065 0.000 1.076 86 L CA 2.140 57.048 54.840 0.113 0.000 0.749 86 L CB -1.377 40.738 42.059 0.092 0.000 0.893 86 L HN 0.223 nan 8.230 nan 0.000 0.432 87 A N -0.469 122.382 122.820 0.053 0.000 1.859 87 A HA -0.233 4.110 4.320 0.039 0.000 0.217 87 A C 2.407 179.996 177.584 0.009 0.000 1.198 87 A CA 2.904 54.961 52.037 0.034 0.000 0.629 87 A CB -1.314 17.712 19.000 0.044 0.000 0.830 87 A HN 0.361 nan 8.150 nan 0.000 0.446 88 V N -1.473 118.440 119.914 -0.001 0.000 2.358 88 V HA -0.206 3.938 4.120 0.039 0.000 0.246 88 V C 2.317 178.377 176.094 -0.057 0.000 1.047 88 V CA 2.351 64.631 62.300 -0.034 0.000 1.035 88 V CB -0.960 30.833 31.823 -0.050 0.000 0.658 88 V HN 0.574 nan 8.190 nan 0.000 0.452 89 R N -0.027 120.432 120.500 -0.068 0.000 2.096 89 R HA -0.118 4.245 4.340 0.039 0.000 0.240 89 R C 2.311 178.556 176.300 -0.091 0.000 1.139 89 R CA 2.506 58.536 56.100 -0.117 0.000 0.952 89 R CB -0.417 29.769 30.300 -0.189 0.000 0.854 89 R HN 0.622 nan 8.270 nan 0.000 0.436 90 L N -0.444 120.751 121.223 -0.047 0.000 2.131 90 L HA -0.077 4.286 4.340 0.039 0.000 0.206 90 L C 2.570 179.425 176.870 -0.026 0.000 1.087 90 L CA 1.199 56.021 54.840 -0.030 0.000 0.767 90 L CB -0.173 41.885 42.059 -0.001 0.000 0.917 90 L HN 0.158 nan 8.230 nan 0.000 0.441 91 R N -1.040 119.445 120.500 -0.024 0.000 2.128 91 R HA 0.018 4.381 4.340 0.039 0.000 0.211 91 R C 0.406 176.688 176.300 -0.030 0.000 1.067 91 R CA 0.190 56.278 56.100 -0.020 0.000 1.010 91 R CB -0.024 30.268 30.300 -0.013 0.000 0.922 91 R HN 0.061 nan 8.270 nan 0.000 0.457 92 D N 1.730 122.104 120.400 -0.045 0.000 2.365 92 D HA 0.089 4.752 4.640 0.039 0.000 0.237 92 D C -1.829 174.444 176.300 -0.045 0.000 1.190 92 D CA -2.458 51.511 54.000 -0.053 0.000 0.867 92 D CB 1.544 42.299 40.800 -0.076 0.000 1.050 92 D HN -0.090 nan 8.370 nan 0.000 0.491 93 P HA -0.001 nan 4.420 nan 0.000 0.230 93 P C 0.720 178.005 177.300 -0.024 0.000 1.158 93 P CA 0.443 63.528 63.100 -0.026 0.000 0.769 93 P CB 0.304 31.996 31.700 -0.012 0.000 0.807 94 A N -0.770 122.038 122.820 -0.020 0.000 2.021 94 A HA 0.082 4.426 4.320 0.039 0.000 0.216 94 A C 1.019 178.589 177.584 -0.022 0.000 1.163 94 A CA 0.576 52.607 52.037 -0.010 0.000 0.676 94 A CB -0.557 18.450 19.000 0.012 0.000 0.818 94 A HN 0.059 nan 8.150 nan 0.000 0.453 95 V N 1.867 121.755 119.914 -0.043 0.000 2.465 95 V HA 0.333 4.477 4.120 0.039 0.000 0.279 95 V C -0.041 175.996 176.094 -0.094 0.000 1.045 95 V CA 0.152 62.416 62.300 -0.060 0.000 0.938 95 V CB 1.316 33.094 31.823 -0.075 0.000 0.986 95 V HN 0.653 nan 8.190 nan 0.000 0.467 96 D N 1.656 121.994 120.400 -0.104 0.000 2.516 96 D HA 0.178 4.842 4.640 0.039 0.000 0.241 96 D C 0.097 176.281 176.300 -0.193 0.000 1.246 96 D CA -0.252 53.664 54.000 -0.141 0.000 0.808 96 D CB 0.442 41.187 40.800 -0.092 0.000 1.147 96 D HN 0.450 nan 8.370 nan 0.000 0.527 97 K N -0.424 119.868 120.400 -0.181 0.000 2.385 97 K HA 0.367 4.710 4.320 0.039 0.000 0.248 97 K C -0.291 176.173 176.600 -0.228 0.000 0.955 97 K CA -0.839 55.329 56.287 -0.198 0.000 0.816 97 K CB 1.915 34.362 32.500 -0.088 0.000 1.250 97 K HN -0.269 nan 8.250 nan 0.000 0.434 98 Y N 0.063 120.300 120.300 -0.105 0.000 2.314 98 Y HA -0.214 4.359 4.550 0.039 0.000 0.293 98 Y C 2.389 178.193 175.900 -0.160 0.000 1.129 98 Y CA 1.420 59.444 58.100 -0.128 0.000 1.201 98 Y CB -0.064 38.322 38.460 -0.123 0.000 0.999 98 Y HN 0.623 nan 8.280 nan 0.000 0.541 99 S N -1.440 114.255 115.700 -0.009 0.000 2.447 99 S HA -0.192 4.302 4.470 0.039 0.000 0.233 99 S C 2.076 176.607 174.600 -0.116 0.000 1.006 99 S CA 1.208 59.360 58.200 -0.080 0.000 0.957 99 S CB -1.009 62.127 63.200 -0.107 0.000 0.773 99 S HN 0.565 nan 8.310 nan 0.000 0.507 100 T N 2.034 116.547 114.554 -0.069 0.000 2.777 100 T HA 0.074 4.448 4.350 0.039 0.000 0.266 100 T C -0.782 173.875 174.700 -0.072 0.000 1.040 100 T CA 0.914 63.018 62.100 0.008 0.000 1.141 100 T CB -1.353 67.596 68.868 0.135 0.000 0.868 100 T HN 0.317 nan 8.240 nan 0.000 0.444 101 P HA -0.030 nan 4.420 nan 0.000 0.215 101 P C 1.754 178.681 177.300 -0.622 0.000 1.157 101 P CA 0.688 63.534 63.100 -0.424 0.000 0.868 101 P CB -0.289 31.055 31.700 -0.592 0.000 0.788 102 L N -1.085 119.797 121.223 -0.568 0.000 2.017 102 L HA -0.126 4.238 4.340 0.039 0.000 0.208 102 L C 2.194 179.148 176.870 0.139 0.000 1.073 102 L CA 1.876 56.548 54.840 -0.280 0.000 0.745 102 L CB -1.410 40.568 42.059 -0.134 0.000 0.894 102 L HN -0.127 nan 8.230 nan 0.000 0.432 103 L N -2.272 118.915 121.223 -0.059 0.000 2.072 103 L HA -0.152 4.211 4.340 0.039 0.000 0.205 103 L C 1.723 178.645 176.870 0.087 0.000 1.079 103 L CA 1.024 55.776 54.840 -0.148 0.000 0.752 103 L CB -0.283 41.332 42.059 -0.740 0.000 0.906 103 L HN 0.292 nan 8.230 nan 0.000 0.436 104 Y N -2.104 118.389 120.300 0.322 0.000 2.572 104 Y HA 0.287 4.859 4.550 0.037 0.000 0.274 104 Y C 0.689 176.679 175.900 0.150 0.000 1.135 104 Y CA -1.108 57.161 58.100 0.282 0.000 1.230 104 Y CB 0.117 38.681 38.460 0.173 0.000 1.293 104 Y HN -0.182 nan 8.280 nan 0.000 0.501 105 L N 3.711 124.966 121.223 0.052 0.000 2.407 105 L HA 0.150 4.514 4.340 0.039 0.000 0.282 105 L C 1.413 178.128 176.870 -0.257 0.000 1.110 105 L CA -0.067 54.732 54.840 -0.068 0.000 0.863 105 L CB 0.881 42.894 42.059 -0.076 0.000 1.207 105 L HN 0.277 nan 8.230 nan 0.000 0.454 106 K N 2.099 122.416 120.400 -0.138 0.000 2.283 106 K HA -0.064 4.279 4.320 0.039 0.000 0.202 106 K C 1.650 178.046 176.600 -0.341 0.000 1.048 106 K CA 1.099 57.167 56.287 -0.365 0.000 0.948 106 K CB -0.091 32.214 32.500 -0.324 0.000 0.742 106 K HN 0.652 nan 8.250 nan 0.000 0.458 107 G N 1.412 110.129 108.800 -0.137 0.000 2.421 107 G HA2 -0.285 3.698 3.960 0.039 0.000 0.216 107 G HA3 -0.285 3.698 3.960 0.039 0.000 0.216 107 G C 1.279 176.138 174.900 -0.068 0.000 1.171 107 G CA 0.677 45.736 45.100 -0.068 0.000 0.775 107 G HN 0.400 nan 8.290 nan 0.000 0.543 108 F N 1.421 121.239 119.950 -0.220 0.000 2.126 108 F HA -0.114 4.434 4.527 0.036 0.000 0.299 108 F C 2.630 178.337 175.800 -0.156 0.000 1.096 108 F CA 2.199 60.080 58.000 -0.198 0.000 1.255 108 F CB -0.408 38.441 39.000 -0.253 0.000 0.997 108 F HN 0.339 nan 8.300 nan 0.000 0.479 109 H N -0.534 118.443 119.070 -0.155 0.000 2.353 109 H HA -0.045 4.532 4.556 0.034 0.000 0.300 109 H C 2.396 177.622 175.328 -0.170 0.000 1.090 109 H CA 0.956 56.856 56.048 -0.247 0.000 1.327 109 H CB -0.403 29.153 29.762 -0.343 0.000 1.383 109 H HN 0.380 nan 8.280 nan 0.000 0.508 110 A N 0.967 123.748 122.820 -0.064 0.000 1.902 110 A HA -0.144 4.199 4.320 0.039 0.000 0.217 110 A C 2.244 179.880 177.584 0.087 0.000 1.181 110 A CA 1.213 53.344 52.037 0.156 0.000 0.623 110 A CB -0.657 18.446 19.000 0.172 0.000 0.818 110 A HN 0.297 nan 8.150 nan 0.000 0.443 111 L N -0.306 120.896 121.223 -0.034 0.000 1.990 111 L HA -0.225 4.139 4.340 0.039 0.000 0.213 111 L C 2.397 179.264 176.870 -0.005 0.000 1.072 111 L CA 2.316 57.138 54.840 -0.030 0.000 0.755 111 L CB -0.556 41.428 42.059 -0.125 0.000 0.889 111 L HN 0.395 nan 8.230 nan 0.000 0.432 112 Q N -0.724 118.955 119.800 -0.202 0.000 2.297 112 Q HA 0.044 4.407 4.340 0.039 0.000 0.204 112 Q C 2.232 178.244 176.000 0.019 0.000 0.962 112 Q CA 1.217 56.932 55.803 -0.146 0.000 0.879 112 Q CB -0.649 27.905 28.738 -0.307 0.000 0.947 112 Q HN 0.643 nan 8.270 nan 0.000 0.462 113 A N 0.284 123.153 122.820 0.082 0.000 1.929 113 A HA -0.169 4.175 4.320 0.039 0.000 0.216 113 A C 1.989 179.648 177.584 0.125 0.000 1.176 113 A CA 1.094 53.208 52.037 0.128 0.000 0.628 113 A CB -0.732 18.391 19.000 0.204 0.000 0.816 113 A HN 0.411 nan 8.150 nan 0.000 0.444 114 Y N 1.218 121.551 120.300 0.055 0.000 2.128 114 Y HA -0.252 4.322 4.550 0.039 0.000 0.284 114 Y C 2.310 178.274 175.900 0.107 0.000 1.154 114 Y CA 2.004 60.135 58.100 0.052 0.000 1.149 114 Y CB -0.472 37.988 38.460 -0.000 0.000 0.976 114 Y HN 0.264 nan 8.280 nan 0.000 0.505 115 R N 0.019 120.260 120.500 -0.433 0.000 2.119 115 R HA -0.226 4.137 4.340 0.039 0.000 0.246 115 R C 2.075 178.325 176.300 -0.083 0.000 1.146 115 R CA 2.188 58.078 56.100 -0.351 0.000 0.962 115 R CB -0.907 29.352 30.300 -0.068 0.000 0.863 115 R HN 0.396 nan 8.270 nan 0.000 0.442 116 I N 0.441 121.011 120.570 -0.000 0.000 2.202 116 I HA -0.127 4.067 4.170 0.039 0.000 0.242 116 I C 2.666 178.881 176.117 0.162 0.000 1.091 116 I CA 1.741 63.094 61.300 0.089 0.000 1.368 116 I CB -0.871 37.148 38.000 0.032 0.000 1.058 116 I HN 0.260 nan 8.210 nan 0.000 0.410 117 G N -0.884 107.974 108.800 0.097 0.000 2.469 117 G HA2 -0.362 3.622 3.960 0.039 0.000 0.220 117 G HA3 -0.362 3.622 3.960 0.039 0.000 0.220 117 G C 1.674 176.681 174.900 0.178 0.000 1.136 117 G CA 1.439 46.620 45.100 0.135 0.000 0.759 117 G HN 0.421 nan 8.290 nan 0.000 0.562 118 H N -1.029 117.995 119.070 -0.076 0.000 2.299 118 H HA -0.089 4.491 4.556 0.040 0.000 0.302 118 H C 2.152 177.572 175.328 0.152 0.000 1.078 118 H CA 1.734 57.751 56.048 -0.052 0.000 1.323 118 H CB -0.539 28.964 29.762 -0.432 0.000 1.381 118 H HN 0.426 nan 8.280 nan 0.000 0.498 119 W N 0.927 122.190 121.300 -0.061 0.000 2.338 119 W HA -0.191 4.491 4.660 0.037 0.000 0.304 119 W C 1.820 178.326 176.519 -0.022 0.000 1.212 119 W CA 1.856 59.163 57.345 -0.064 0.000 1.264 119 W CB -0.506 28.944 29.460 -0.018 0.000 1.142 119 W HN 0.250 nan 8.180 nan 0.000 0.512 120 L N -0.471 120.774 121.223 0.037 0.000 2.083 120 L HA -0.229 4.134 4.340 0.039 0.000 0.209 120 L C 2.546 179.332 176.870 -0.140 0.000 1.083 120 L CA 1.429 56.180 54.840 -0.148 0.000 0.752 120 L CB -1.107 41.004 42.059 0.086 0.000 0.899 120 L HN 0.267 nan 8.230 nan 0.000 0.433 121 W N 1.028 122.227 121.300 -0.169 0.000 2.354 121 W HA -0.234 4.452 4.660 0.043 0.000 0.315 121 W C 2.440 178.835 176.519 -0.206 0.000 1.206 121 W CA 1.785 59.051 57.345 -0.131 0.000 1.290 121 W CB -0.077 29.362 29.460 -0.034 0.000 1.152 121 W HN 0.166 nan 8.180 nan 0.000 0.489 122 A N 0.105 122.862 122.820 -0.105 0.000 2.070 122 A HA -0.229 4.114 4.320 0.039 0.000 0.220 122 A C 1.633 179.021 177.584 -0.326 0.000 1.159 122 A CA 1.639 53.556 52.037 -0.201 0.000 0.656 122 A CB -0.702 18.173 19.000 -0.208 0.000 0.800 122 A HN 0.375 nan 8.150 nan 0.000 0.453 123 Q N -0.888 118.630 119.800 -0.471 0.000 2.365 123 Q HA 0.116 4.480 4.340 0.039 0.000 0.203 123 Q C 0.017 175.788 176.000 -0.382 0.000 0.929 123 Q CA 0.709 56.201 55.803 -0.517 0.000 0.948 123 Q CB -0.330 27.894 28.738 -0.856 0.000 1.043 123 Q HN 0.613 nan 8.270 nan 0.000 0.505 124 D N -0.244 119.926 120.400 -0.383 0.000 2.837 124 D HA -0.219 4.444 4.640 0.039 0.000 0.230 124 D C -0.843 175.266 176.300 -0.320 0.000 1.152 124 D CA 0.608 54.382 54.000 -0.377 0.000 0.736 124 D CB -0.437 40.193 40.800 -0.283 0.000 1.084 124 D HN 0.284 nan 8.370 nan 0.000 0.429 125 R N 0.206 120.524 120.500 -0.303 0.000 3.463 125 R HA 0.250 4.613 4.340 0.039 0.000 0.303 125 R C 1.329 177.548 176.300 -0.135 0.000 1.370 125 R CA -0.429 55.550 56.100 -0.201 0.000 1.524 125 R CB 0.521 30.712 30.300 -0.182 0.000 1.389 125 R HN 0.102 nan 8.270 nan 0.000 0.640 126 K N 0.891 121.168 120.400 -0.205 0.000 2.103 126 K HA -0.027 4.316 4.320 0.039 0.000 0.204 126 K C 2.080 178.708 176.600 0.046 0.000 1.052 126 K CA 1.276 57.474 56.287 -0.149 0.000 0.945 126 K CB 0.088 32.301 32.500 -0.478 0.000 0.722 126 K HN 0.311 nan 8.250 nan 0.000 0.443 127 A N 1.425 124.242 122.820 -0.005 0.000 1.892 127 A HA -0.210 4.133 4.320 0.039 0.000 0.218 127 A C 2.062 179.692 177.584 0.076 0.000 1.188 127 A CA 1.513 53.571 52.037 0.036 0.000 0.631 127 A CB -0.667 18.330 19.000 -0.005 0.000 0.822 127 A HN 0.243 nan 8.150 nan 0.000 0.447 128 L N -0.378 120.873 121.223 0.047 0.000 2.056 128 L HA -0.006 4.358 4.340 0.039 0.000 0.207 128 L C 2.673 179.638 176.870 0.158 0.000 1.078 128 L CA 2.151 57.037 54.840 0.076 0.000 0.749 128 L CB -1.149 40.925 42.059 0.024 0.000 0.901 128 L HN 0.368 nan 8.230 nan 0.000 0.433 129 A N -0.516 122.400 122.820 0.159 0.000 1.933 129 A HA -0.155 4.188 4.320 0.039 0.000 0.218 129 A C 2.143 179.821 177.584 0.157 0.000 1.175 129 A CA 1.729 53.887 52.037 0.201 0.000 0.628 129 A CB -0.621 18.582 19.000 0.338 0.000 0.814 129 A HN 0.408 nan 8.150 nan 0.000 0.444 130 I N -1.680 118.988 120.570 0.163 0.000 2.233 130 I HA -0.176 4.017 4.170 0.039 0.000 0.243 130 I C 2.302 178.466 176.117 0.079 0.000 1.093 130 I CA 1.206 62.558 61.300 0.087 0.000 1.380 130 I CB -1.547 36.521 38.000 0.114 0.000 1.067 130 I HN 0.567 nan 8.210 nan 0.000 0.413 131 Y N 1.869 122.179 120.300 0.018 0.000 2.069 131 Y HA -0.297 4.282 4.550 0.048 0.000 0.278 131 Y C 2.527 178.426 175.900 -0.003 0.000 1.175 131 Y CA 2.023 60.125 58.100 0.004 0.000 1.134 131 Y CB -0.546 37.917 38.460 0.004 0.000 0.965 131 Y HN 0.056 nan 8.280 nan 0.000 0.498 132 L N 0.145 121.439 121.223 0.119 0.000 2.093 132 L HA -0.242 4.122 4.340 0.039 0.000 0.208 132 L C 2.742 179.580 176.870 -0.052 0.000 1.085 132 L CA 1.718 56.573 54.840 0.024 0.000 0.755 132 L CB -0.737 41.402 42.059 0.133 0.000 0.904 132 L HN 0.396 nan 8.230 nan 0.000 0.435 133 Q N 0.547 120.328 119.800 -0.031 0.000 2.002 133 Q HA -0.244 4.120 4.340 0.039 0.000 0.204 133 Q C 1.925 177.876 176.000 -0.083 0.000 0.988 133 Q CA 2.074 57.847 55.803 -0.049 0.000 0.843 133 Q CB -0.056 28.622 28.738 -0.101 0.000 0.908 133 Q HN 0.568 nan 8.270 nan 0.000 0.420 134 N N 0.042 118.670 118.700 -0.120 0.000 2.188 134 N HA -0.188 4.575 4.740 0.039 0.000 0.184 134 N C 1.885 177.275 175.510 -0.199 0.000 1.018 134 N CA 1.268 54.237 53.050 -0.135 0.000 0.858 134 N CB -0.230 38.187 38.487 -0.117 0.000 0.989 134 N HN 0.279 nan 8.380 nan 0.000 0.426 135 Q N 1.622 121.231 119.800 -0.319 0.000 2.152 135 Q HA -0.081 4.282 4.340 0.039 0.000 0.206 135 Q C 1.837 177.667 176.000 -0.283 0.000 0.985 135 Q CA 1.333 56.923 55.803 -0.355 0.000 0.863 135 Q CB -0.289 28.147 28.738 -0.502 0.000 0.904 135 Q HN 0.124 nan 8.270 nan 0.000 0.422 136 V N -0.077 119.714 119.914 -0.206 0.000 2.548 136 V HA -0.163 3.980 4.120 0.039 0.000 0.249 136 V C 2.303 178.325 176.094 -0.119 0.000 1.055 136 V CA 1.569 63.761 62.300 -0.180 0.000 1.065 136 V CB -0.636 31.205 31.823 0.031 0.000 0.681 136 V HN 0.451 nan 8.190 nan 0.000 0.462 137 S N -0.164 115.487 115.700 -0.082 0.000 2.355 137 S HA -0.145 4.349 4.470 0.039 0.000 0.222 137 S C 2.003 176.568 174.600 -0.059 0.000 1.031 137 S CA 1.790 59.969 58.200 -0.036 0.000 0.993 137 S CB -0.091 63.089 63.200 -0.034 0.000 0.859 137 S HN 0.327 nan 8.310 nan 0.000 0.453 138 V N 1.975 121.823 119.914 -0.111 0.000 2.343 138 V HA -0.085 4.058 4.120 0.039 0.000 0.247 138 V C 2.830 178.842 176.094 -0.137 0.000 1.051 138 V CA 1.807 64.042 62.300 -0.109 0.000 1.036 138 V CB -1.220 30.528 31.823 -0.125 0.000 0.654 138 V HN 0.607 nan 8.190 nan 0.000 0.451 139 A N -0.935 121.722 122.820 -0.271 0.000 1.930 139 A HA -0.018 4.326 4.320 0.039 0.000 0.215 139 A C 1.779 179.208 177.584 -0.258 0.000 1.176 139 A CA 1.458 53.261 52.037 -0.391 0.000 0.632 139 A CB -0.348 18.206 19.000 -0.743 0.000 0.819 139 A HN 0.509 nan 8.150 nan 0.000 0.445 140 F N -1.330 118.642 119.950 0.035 0.000 2.706 140 F HA 0.381 4.916 4.527 0.013 0.000 0.308 140 F C 1.763 177.590 175.800 0.046 0.000 1.095 140 F CA -0.376 57.659 58.000 0.058 0.000 1.244 140 F CB -0.375 38.674 39.000 0.082 0.000 1.063 140 F HN 0.308 nan 8.300 nan 0.000 0.582 141 G N 1.329 110.221 108.800 0.153 0.000 2.225 141 G HA2 -0.235 3.749 3.960 0.039 0.000 0.267 141 G HA3 -0.235 3.749 3.960 0.039 0.000 0.267 141 G C -0.239 174.728 174.900 0.111 0.000 1.024 141 G CA 0.397 45.559 45.100 0.103 0.000 0.784 141 G HN 0.204 nan 8.290 nan 0.000 0.507 142 V N 0.496 120.496 119.914 0.144 0.000 2.407 142 V HA 0.507 4.650 4.120 0.039 0.000 0.291 142 V C -0.566 175.577 176.094 0.080 0.000 1.018 142 V CA -0.941 61.428 62.300 0.115 0.000 0.842 142 V CB 1.954 33.864 31.823 0.145 0.000 0.996 142 V HN 0.288 nan 8.190 nan 0.000 0.426 143 D N 5.444 125.871 120.400 0.044 0.000 2.454 143 D HA 0.465 5.128 4.640 0.039 0.000 0.225 143 D C -0.691 175.615 176.300 0.010 0.000 1.081 143 D CA -0.133 53.882 54.000 0.024 0.000 0.864 143 D CB 0.975 41.787 40.800 0.019 0.000 1.040 143 D HN 0.438 nan 8.370 nan 0.000 0.517 144 I N 3.759 124.333 120.570 0.006 0.000 2.389 144 I HA 0.120 4.313 4.170 0.039 0.000 0.288 144 I C 0.488 176.606 176.117 0.001 0.000 0.999 144 I CA -0.926 60.355 61.300 -0.031 0.000 1.129 144 I CB 1.654 39.605 38.000 -0.082 0.000 1.288 144 I HN 0.316 nan 8.210 nan 0.000 0.444 145 H N 8.359 127.357 119.070 -0.120 0.000 2.790 145 H HA 0.124 4.703 4.556 0.037 0.000 0.358 145 H C -1.907 173.354 175.328 -0.112 0.000 1.103 145 H CA -1.195 54.762 56.048 -0.151 0.000 1.426 145 H CB 1.799 31.413 29.762 -0.247 0.000 1.424 145 H HN 0.331 nan 8.280 nan 0.000 0.599 146 P HA -0.064 nan 4.420 nan 0.000 0.218 146 P C 0.767 178.057 177.300 -0.017 0.000 1.149 146 P CA 1.752 64.828 63.100 -0.040 0.000 0.817 146 P CB 0.122 31.689 31.700 -0.221 0.000 0.785 147 A N -0.765 121.887 122.820 -0.280 0.000 2.208 147 A HA 0.342 4.686 4.320 0.039 0.000 0.209 147 A C 1.270 178.829 177.584 -0.042 0.000 1.161 147 A CA 0.337 52.147 52.037 -0.378 0.000 0.782 147 A CB -1.146 17.470 19.000 -0.640 0.000 0.816 147 A HN 0.223 nan 8.150 nan 0.000 0.477 148 A N -0.174 122.627 122.820 -0.032 0.000 2.492 148 A HA 0.441 4.784 4.320 0.039 0.000 0.236 148 A C 0.337 177.881 177.584 -0.067 0.000 1.078 148 A CA 0.774 52.739 52.037 -0.119 0.000 0.773 148 A CB -0.115 18.726 19.000 -0.265 0.000 1.023 148 A HN 0.344 nan 8.150 nan 0.000 0.504 149 T N 1.801 116.295 114.554 -0.100 0.000 2.892 149 T HA 0.565 4.939 4.350 0.039 0.000 0.311 149 T C -0.511 174.144 174.700 -0.074 0.000 1.033 149 T CA 0.136 62.202 62.100 -0.058 0.000 0.991 149 T CB 0.093 68.991 68.868 0.049 0.000 0.981 149 T HN 0.439 nan 8.240 nan 0.000 0.457 150 I N 1.952 122.492 120.570 -0.049 0.000 2.545 150 I HA 0.569 4.762 4.170 0.039 0.000 0.292 150 I C 1.088 177.238 176.117 0.056 0.000 1.040 150 I CA -0.963 60.302 61.300 -0.058 0.000 1.068 150 I CB 2.114 39.967 38.000 -0.245 0.000 1.251 150 I HN 0.700 nan 8.210 nan 0.000 0.424 151 G N 3.535 112.360 108.800 0.040 0.000 2.514 151 G HA2 0.427 4.411 3.960 0.039 0.000 0.245 151 G HA3 0.427 4.411 3.960 0.039 0.000 0.245 151 G C -0.160 174.788 174.900 0.081 0.000 1.488 151 G CA -0.094 45.052 45.100 0.076 0.000 1.063 151 G HN 0.842 nan 8.290 nan 0.000 0.557 152 C N -4.853 114.494 119.300 0.080 0.000 3.235 152 C HA 0.870 5.354 4.460 0.039 0.000 0.351 152 C C 1.272 176.295 174.990 0.056 0.000 1.520 152 C CA 0.172 59.227 59.018 0.063 0.000 1.474 152 C CB 0.879 28.649 27.740 0.050 0.000 2.019 152 C HN 2.322 nan 8.230 nan 0.000 0.446 153 G N 0.738 109.573 108.800 0.057 0.000 2.198 153 G HA2 -0.152 3.831 3.960 0.039 0.000 0.260 153 G HA3 -0.152 3.831 3.960 0.039 0.000 0.260 153 G C -0.293 174.633 174.900 0.043 0.000 1.025 153 G CA 0.481 45.613 45.100 0.053 0.000 0.769 153 G HN 0.954 nan 8.290 nan 0.000 0.507 154 I N 0.374 120.972 120.570 0.046 0.000 2.315 154 I HA 0.409 4.603 4.170 0.039 0.000 0.291 154 I C 0.638 176.778 176.117 0.038 0.000 1.006 154 I CA -0.560 60.757 61.300 0.028 0.000 1.265 154 I CB 1.544 39.551 38.000 0.011 0.000 1.387 154 I HN 0.212 nan 8.210 nan 0.000 0.475 155 M N 7.934 127.546 119.600 0.020 0.000 2.080 155 M HA 0.393 4.897 4.480 0.039 0.000 0.350 155 M C -1.274 175.024 176.300 -0.003 0.000 1.173 155 M CA -0.559 54.749 55.300 0.014 0.000 1.052 155 M CB 0.697 33.294 32.600 -0.005 0.000 1.577 155 M HN 0.478 nan 8.290 nan 0.000 0.455 156 L N 4.828 126.051 121.223 -0.000 0.000 2.353 156 L HA 0.331 4.694 4.340 0.039 0.000 0.269 156 L C -0.257 176.590 176.870 -0.038 0.000 1.085 156 L CA -0.741 54.090 54.840 -0.015 0.000 0.938 156 L CB 0.037 42.089 42.059 -0.011 0.000 1.312 156 L HN 0.600 nan 8.230 nan 0.000 0.429 157 D N 2.130 122.482 120.400 -0.079 0.000 2.425 157 D HA 0.014 4.677 4.640 0.039 0.000 0.247 157 D C 1.115 177.322 176.300 -0.155 0.000 1.147 157 D CA 0.652 54.524 54.000 -0.213 0.000 0.879 157 D CB 0.481 41.103 40.800 -0.296 0.000 1.179 157 D HN 0.467 nan 8.370 nan 0.000 0.456 158 H N 3.196 122.274 119.070 0.014 0.000 5.124 158 H HA -0.393 4.184 4.556 0.035 0.000 0.068 158 H C 1.514 176.855 175.328 0.022 0.000 0.548 158 H CA 2.617 58.676 56.048 0.018 0.000 1.054 158 H CB -1.602 28.172 29.762 0.019 0.000 0.498 158 H HN 0.669 nan 8.280 nan 0.000 0.739 159 A N -0.633 122.265 122.820 0.131 0.000 4.219 159 A HA -0.307 4.037 4.320 0.039 0.000 0.252 159 A C 1.300 178.937 177.584 0.089 0.000 0.737 159 A CA 3.118 55.202 52.037 0.078 0.000 1.245 159 A CB -2.443 16.584 19.000 0.044 0.000 1.105 159 A HN 1.294 nan 8.150 nan 0.000 0.713 160 T N -0.430 114.187 114.554 0.105 0.000 2.908 160 T HA 0.501 4.874 4.350 0.039 0.000 0.301 160 T C 1.776 176.518 174.700 0.070 0.000 1.019 160 T CA 2.276 64.431 62.100 0.093 0.000 1.152 160 T CB 0.173 69.092 68.868 0.084 0.000 0.966 160 T HN 2.469 nan 8.240 nan 0.000 0.540 161 G N 4.186 113.024 108.800 0.063 0.000 2.176 161 G HA2 -0.218 3.765 3.960 0.039 0.000 0.253 161 G HA3 -0.218 3.765 3.960 0.039 0.000 0.253 161 G C 0.284 175.207 174.900 0.039 0.000 0.979 161 G CA 0.054 45.182 45.100 0.046 0.000 0.641 161 G HN 0.869 nan 8.290 nan 0.000 0.530 162 I N 1.297 121.893 120.570 0.043 0.000 2.598 162 I HA 0.295 4.488 4.170 0.039 0.000 0.284 162 I C 0.452 176.581 176.117 0.021 0.000 1.140 162 I CA 0.182 61.498 61.300 0.027 0.000 1.420 162 I CB 1.016 39.028 38.000 0.020 0.000 1.387 162 I HN -0.065 nan 8.210 nan 0.000 0.553 163 V N 8.643 128.565 119.914 0.013 0.000 2.448 163 V HA 0.465 4.609 4.120 0.039 0.000 0.295 163 V C -0.075 176.020 176.094 0.001 0.000 1.025 163 V CA -0.474 61.834 62.300 0.014 0.000 0.859 163 V CB 1.795 33.634 31.823 0.026 0.000 0.988 163 V HN 0.436 nan 8.190 nan 0.000 0.431 164 I N 3.965 124.522 120.570 -0.022 0.000 2.447 164 I HA 0.589 4.782 4.170 0.039 0.000 0.287 164 I C 0.771 176.841 176.117 -0.078 0.000 1.023 164 I CA -0.290 60.977 61.300 -0.056 0.000 1.083 164 I CB 2.012 39.933 38.000 -0.132 0.000 1.245 164 I HN 0.711 nan 8.210 nan 0.000 0.434 165 G N 3.185 111.926 108.800 -0.098 0.000 2.535 165 G HA2 0.163 4.146 3.960 0.039 0.000 0.303 165 G HA3 0.163 4.146 3.960 0.039 0.000 0.303 165 G C 0.600 174.988 174.900 -0.852 0.000 1.237 165 G CA -0.255 44.610 45.100 -0.392 0.000 0.986 165 G HN 0.760 nan 8.290 nan 0.000 0.494 166 E N -1.279 118.279 120.200 -1.070 0.000 2.085 166 E HA -0.191 4.182 4.350 0.039 0.000 0.194 166 E C 2.059 178.271 176.600 -0.647 0.000 0.994 166 E CA 1.829 57.625 56.400 -1.005 0.000 0.801 166 E CB -0.064 28.965 29.700 -1.119 0.000 0.743 166 E HN 0.495 nan 8.360 nan 0.000 0.453 167 T N -2.081 112.105 114.554 -0.614 0.000 3.145 167 T HA 0.531 4.905 4.350 0.039 0.000 0.255 167 T C 0.335 174.976 174.700 -0.098 0.000 1.039 167 T CA 0.016 62.004 62.100 -0.188 0.000 0.928 167 T CB 0.621 69.507 68.868 0.030 0.000 1.029 167 T HN 0.259 nan 8.240 nan 0.000 0.554 168 A N 0.972 123.683 122.820 -0.182 0.000 2.406 168 A HA 0.620 4.963 4.320 0.039 0.000 0.243 168 A C -0.099 177.443 177.584 -0.071 0.000 1.082 168 A CA -0.374 51.625 52.037 -0.064 0.000 0.786 168 A CB 0.428 19.375 19.000 -0.088 0.000 1.029 168 A HN 0.421 nan 8.150 nan 0.000 0.495 169 V N 1.947 121.836 119.914 -0.042 0.000 2.525 169 V HA 0.432 4.575 4.120 0.039 0.000 0.299 169 V C -0.741 175.327 176.094 -0.044 0.000 1.034 169 V CA -0.402 61.875 62.300 -0.039 0.000 0.863 169 V CB 1.755 33.574 31.823 -0.008 0.000 0.999 169 V HN 0.668 nan 8.190 nan 0.000 0.423 170 V N 4.769 124.647 119.914 -0.060 0.000 2.444 170 V HA 0.465 4.609 4.120 0.039 0.000 0.294 170 V C 0.172 176.250 176.094 -0.026 0.000 1.022 170 V CA -0.699 61.569 62.300 -0.052 0.000 0.850 170 V CB 1.637 33.411 31.823 -0.083 0.000 0.992 170 V HN 0.894 nan 8.190 nan 0.000 0.426 171 E N 2.833 123.026 120.200 -0.012 0.000 2.385 171 E HA 0.322 4.695 4.350 0.039 0.000 0.254 171 E C -0.238 176.368 176.600 0.011 0.000 1.228 171 E CA -0.698 55.705 56.400 0.006 0.000 0.956 171 E CB 0.727 30.431 29.700 0.006 0.000 1.116 171 E HN 0.656 nan 8.360 nan 0.000 0.507 172 N N 1.418 120.133 118.700 0.025 0.000 2.297 172 N HA -0.067 4.697 4.740 0.039 0.000 0.232 172 N C -0.426 175.096 175.510 0.021 0.000 1.311 172 N CA 0.237 53.306 53.050 0.032 0.000 0.897 172 N CB 0.142 38.656 38.487 0.045 0.000 1.137 172 N HN 0.400 nan 8.380 nan 0.000 0.449 173 D N -0.693 119.722 120.400 0.025 0.000 2.701 173 D HA -0.136 4.527 4.640 0.039 0.000 0.235 173 D C -1.032 175.272 176.300 0.007 0.000 1.155 173 D CA 0.572 54.584 54.000 0.019 0.000 0.649 173 D CB -1.004 39.808 40.800 0.021 0.000 1.050 173 D HN 0.112 nan 8.370 nan 0.000 0.425 174 V N 0.142 120.058 119.914 0.003 0.000 2.547 174 V HA 0.553 4.697 4.120 0.039 0.000 0.299 174 V C 0.512 176.602 176.094 -0.006 0.000 1.040 174 V CA -0.441 61.854 62.300 -0.008 0.000 0.913 174 V CB 2.313 34.126 31.823 -0.017 0.000 0.992 174 V HN 0.114 nan 8.190 nan 0.000 0.449 175 S N 5.129 120.824 115.700 -0.008 0.000 2.519 175 S HA 0.714 5.207 4.470 0.039 0.000 0.309 175 S C -0.684 173.911 174.600 -0.008 0.000 1.100 175 S CA -0.381 57.815 58.200 -0.006 0.000 1.059 175 S CB 0.865 64.064 63.200 -0.003 0.000 1.008 175 S HN 0.496 nan 8.310 nan 0.000 0.478 176 I N 3.696 124.260 120.570 -0.010 0.000 2.533 176 I HA 0.436 4.630 4.170 0.039 0.000 0.290 176 I C -0.811 175.307 176.117 0.002 0.000 1.056 176 I CA -0.724 60.572 61.300 -0.006 0.000 1.057 176 I CB 1.733 39.724 38.000 -0.015 0.000 1.240 176 I HN 0.349 nan 8.210 nan 0.000 0.423 177 L N 4.125 125.360 121.223 0.020 0.000 2.397 177 L HA 0.348 4.711 4.340 0.039 0.000 0.266 177 L C 0.354 177.261 176.870 0.062 0.000 1.040 177 L CA -0.674 54.194 54.840 0.047 0.000 0.800 177 L CB 0.684 42.785 42.059 0.069 0.000 1.324 177 L HN 0.564 nan 8.230 nan 0.000 0.469 178 Q N 0.226 120.089 119.800 0.104 0.000 2.432 178 Q HA 0.019 4.382 4.340 0.039 0.000 0.264 178 Q C 0.396 176.430 176.000 0.057 0.000 1.035 178 Q CA 0.497 56.356 55.803 0.094 0.000 0.908 178 Q CB 0.049 28.856 28.738 0.114 0.000 1.280 178 Q HN 0.759 nan 8.270 nan 0.000 0.455 179 S N -1.283 114.446 115.700 0.047 0.000 3.425 179 S HA -0.145 4.348 4.470 0.039 0.000 0.377 179 S C 0.026 174.640 174.600 0.023 0.000 0.989 179 S CA 0.714 58.933 58.200 0.032 0.000 1.183 179 S CB -2.426 60.790 63.200 0.027 0.000 0.908 179 S HN 0.480 nan 8.310 nan 0.000 0.472 180 V N 1.255 121.181 119.914 0.021 0.000 2.546 180 V HA 0.537 4.680 4.120 0.039 0.000 0.284 180 V C 0.860 176.957 176.094 0.005 0.000 1.050 180 V CA -0.080 62.225 62.300 0.009 0.000 0.981 180 V CB 1.675 33.500 31.823 0.004 0.000 0.990 180 V HN 0.628 nan 8.190 nan 0.000 0.474 181 T N 6.381 120.936 114.554 0.002 0.000 2.779 181 T HA 0.531 4.904 4.350 0.039 0.000 0.280 181 T C -0.206 174.496 174.700 0.002 0.000 0.987 181 T CA -0.291 61.812 62.100 0.005 0.000 0.966 181 T CB 0.694 69.566 68.868 0.006 0.000 0.933 181 T HN 0.395 nan 8.240 nan 0.000 0.442 182 L N 3.922 125.152 121.223 0.012 0.000 2.417 182 L HA 0.520 4.884 4.340 0.039 0.000 0.258 182 L C 0.924 177.851 176.870 0.094 0.000 1.088 182 L CA -0.625 54.231 54.840 0.026 0.000 0.975 182 L CB 0.291 42.353 42.059 0.005 0.000 1.341 182 L HN 0.684 nan 8.230 nan 0.000 0.431 183 G N 0.607 109.435 108.800 0.047 0.000 2.509 183 G HA2 0.655 4.639 3.960 0.039 0.000 0.328 183 G HA3 0.655 4.639 3.960 0.039 0.000 0.328 183 G C -0.064 174.722 174.900 -0.191 0.000 1.194 183 G CA -0.380 44.737 45.100 0.028 0.000 0.967 183 G HN 0.449 nan 8.290 nan 0.000 0.488 184 G N -1.738 106.842 108.800 -0.367 0.000 2.532 184 G HA2 0.560 4.543 3.960 0.039 0.000 0.291 184 G HA3 0.560 4.543 3.960 0.039 0.000 0.291 184 G C -0.526 174.199 174.900 -0.292 0.000 1.349 184 G CA 0.078 44.773 45.100 -0.675 0.000 1.038 184 G HN 0.919 nan 8.290 nan 0.000 0.518 185 T N -2.330 112.081 114.554 -0.239 0.000 2.942 185 T HA 0.622 4.995 4.350 0.039 0.000 0.327 185 T C -0.134 174.511 174.700 -0.091 0.000 1.360 185 T CA 1.303 63.328 62.100 -0.126 0.000 1.055 185 T CB 0.881 69.688 68.868 -0.102 0.000 1.261 185 T HN 2.519 nan 8.240 nan 0.000 0.485 186 G N 2.686 111.452 108.800 -0.056 0.000 2.756 186 G HA2 -0.057 3.926 3.960 0.039 0.000 0.678 186 G HA3 -0.057 3.926 3.960 0.039 0.000 0.678 186 G C -0.001 174.886 174.900 -0.022 0.000 1.349 186 G CA 0.302 45.381 45.100 -0.035 0.000 0.847 186 G HN 1.189 nan 8.290 nan 0.000 0.548 187 K N -1.379 119.015 120.400 -0.010 0.000 2.387 187 K HA 0.423 4.766 4.320 0.039 0.000 0.203 187 K C 0.852 177.457 176.600 0.009 0.000 1.030 187 K CA 0.714 57.002 56.287 0.002 0.000 1.099 187 K CB 0.428 32.930 32.500 0.004 0.000 0.863 187 K HN 0.989 nan 8.250 nan 0.000 0.529 188 T N -1.914 112.644 114.554 0.006 0.000 2.940 188 T HA 0.311 4.684 4.350 0.039 0.000 0.288 188 T C 0.012 174.724 174.700 0.019 0.000 1.033 188 T CA -0.821 61.287 62.100 0.013 0.000 1.033 188 T CB 1.763 70.636 68.868 0.009 0.000 1.079 188 T HN 0.075 nan 8.240 nan 0.000 0.496 189 S N 0.298 116.014 115.700 0.028 0.000 2.589 189 S HA 0.614 5.107 4.470 0.039 0.000 0.265 189 S C 0.607 175.225 174.600 0.030 0.000 1.342 189 S CA 0.762 58.984 58.200 0.035 0.000 1.005 189 S CB -0.601 62.624 63.200 0.043 0.000 0.909 189 S HN 1.883 nan 8.310 nan 0.000 0.555 190 G N 1.975 110.796 108.800 0.036 0.000 2.340 190 G HA2 0.073 4.056 3.960 0.039 0.000 0.527 190 G HA3 0.073 4.056 3.960 0.039 0.000 0.527 190 G C -1.429 173.496 174.900 0.041 0.000 1.381 190 G CA -0.723 44.396 45.100 0.032 0.000 1.001 190 G HN 0.750 nan 8.290 nan 0.000 0.626 191 D N 0.381 120.803 120.400 0.036 0.000 2.434 191 D HA 0.381 5.044 4.640 0.039 0.000 0.252 191 D C 1.498 177.815 176.300 0.028 0.000 1.185 191 D CA 0.409 54.436 54.000 0.045 0.000 0.886 191 D CB 0.315 41.134 40.800 0.031 0.000 1.148 191 D HN 0.695 nan 8.370 nan 0.000 0.483 192 R N 1.371 121.897 120.500 0.044 0.000 2.395 192 R HA 0.099 4.463 4.340 0.039 0.000 0.280 192 R C -0.522 175.652 176.300 -0.211 0.000 0.742 192 R CA -0.508 55.546 56.100 -0.077 0.000 0.969 192 R CB -0.311 29.914 30.300 -0.125 0.000 1.679 192 R HN 0.246 nan 8.270 nan 0.000 0.480 193 H N 1.390 120.433 119.070 -0.045 0.000 2.616 193 H HA 0.534 5.112 4.556 0.036 0.000 0.353 193 H C -2.649 172.653 175.328 -0.043 0.000 1.170 193 H CA -1.945 54.074 56.048 -0.050 0.000 1.212 193 H CB 1.585 31.306 29.762 -0.068 0.000 1.653 193 H HN -0.114 nan 8.280 nan 0.000 0.537 194 P HA 0.064 nan 4.420 nan 0.000 0.272 194 P C -0.801 176.508 177.300 0.014 0.000 1.230 194 P CA -0.281 62.831 63.100 0.020 0.000 0.788 194 P CB 0.664 32.366 31.700 0.004 0.000 0.949 195 K N 2.488 122.888 120.400 0.000 0.000 2.449 195 K HA 0.400 4.744 4.320 0.039 0.000 0.257 195 K C -0.685 175.906 176.600 -0.014 0.000 0.989 195 K CA -0.586 55.698 56.287 -0.005 0.000 0.916 195 K CB 0.759 33.259 32.500 -0.000 0.000 1.136 195 K HN 0.295 nan 8.250 nan 0.000 0.439 196 I N 4.079 124.636 120.570 -0.021 0.000 2.304 196 I HA 0.179 4.372 4.170 0.039 0.000 0.291 196 I C 0.568 176.670 176.117 -0.024 0.000 1.018 196 I CA -0.359 60.925 61.300 -0.027 0.000 1.260 196 I CB 0.477 38.457 38.000 -0.033 0.000 1.390 196 I HN 0.124 nan 8.210 nan 0.000 0.475 197 R N 3.781 124.265 120.500 -0.027 0.000 2.543 197 R HA 0.293 4.656 4.340 0.039 0.000 0.268 197 R C 0.095 176.377 176.300 -0.029 0.000 1.067 197 R CA -1.028 55.059 56.100 -0.023 0.000 1.142 197 R CB 0.298 30.584 30.300 -0.023 0.000 1.110 197 R HN 0.555 nan 8.270 nan 0.000 0.549 198 E N -0.109 120.081 120.200 -0.018 0.000 2.653 198 E HA -0.036 4.338 4.350 0.039 0.000 0.264 198 E C 0.709 177.287 176.600 -0.036 0.000 0.949 198 E CA 1.699 58.090 56.400 -0.014 0.000 0.953 198 E CB 0.088 29.789 29.700 0.002 0.000 0.925 198 E HN 0.723 nan 8.360 nan 0.000 0.475 199 G N 2.324 111.108 108.800 -0.027 0.000 2.199 199 G HA2 -0.288 3.696 3.960 0.039 0.000 0.254 199 G HA3 -0.288 3.696 3.960 0.039 0.000 0.254 199 G C 0.252 175.121 174.900 -0.052 0.000 0.982 199 G CA 0.099 45.177 45.100 -0.038 0.000 0.632 199 G HN 0.562 nan 8.290 nan 0.000 0.529 200 V N 2.210 122.092 119.914 -0.053 0.000 2.872 200 V HA 0.468 4.611 4.120 0.039 0.000 0.307 200 V C 0.877 176.953 176.094 -0.030 0.000 1.072 200 V CA 0.625 62.894 62.300 -0.051 0.000 1.148 200 V CB 1.636 33.430 31.823 -0.049 0.000 0.954 200 V HN 0.443 nan 8.190 nan 0.000 0.490 201 M N 5.744 125.330 119.600 -0.023 0.000 2.253 201 M HA 0.558 5.061 4.480 0.039 0.000 0.314 201 M C -1.368 174.928 176.300 -0.007 0.000 1.019 201 M CA -0.427 54.869 55.300 -0.007 0.000 0.932 201 M CB 1.523 34.129 32.600 0.009 0.000 1.606 201 M HN 0.510 nan 8.290 nan 0.000 0.430 202 I N 3.933 124.500 120.570 -0.004 0.000 2.382 202 I HA 0.383 4.576 4.170 0.039 0.000 0.286 202 I C 0.778 176.902 176.117 0.011 0.000 1.002 202 I CA -0.807 60.488 61.300 -0.008 0.000 1.135 202 I CB 1.776 39.767 38.000 -0.016 0.000 1.288 202 I HN 0.735 nan 8.210 nan 0.000 0.448 203 G N 4.122 112.933 108.800 0.018 0.000 2.569 203 G HA2 0.465 4.449 3.960 0.039 0.000 0.249 203 G HA3 0.465 4.449 3.960 0.039 0.000 0.249 203 G C 0.258 175.183 174.900 0.042 0.000 1.216 203 G CA -0.392 44.737 45.100 0.048 0.000 0.845 203 G HN 0.803 nan 8.290 nan 0.000 0.568 204 A N -0.350 122.506 122.820 0.060 0.000 2.561 204 A HA 0.492 4.835 4.320 0.039 0.000 0.234 204 A C 1.756 179.365 177.584 0.041 0.000 1.055 204 A CA 1.312 53.383 52.037 0.056 0.000 0.756 204 A CB -0.404 18.639 19.000 0.071 0.000 0.986 204 A HN 2.635 nan 8.150 nan 0.000 0.505 205 G N 0.525 109.344 108.800 0.031 0.000 2.184 205 G HA2 0.107 4.090 3.960 0.039 0.000 0.264 205 G HA3 0.107 4.090 3.960 0.039 0.000 0.264 205 G C 0.653 175.558 174.900 0.007 0.000 0.975 205 G CA 0.677 45.790 45.100 0.021 0.000 0.642 205 G HN 2.290 nan 8.290 nan 0.000 0.536 206 A N -0.030 122.790 122.820 0.001 0.000 2.462 206 A HA 0.565 4.908 4.320 0.039 0.000 0.243 206 A C 0.467 178.040 177.584 -0.018 0.000 1.076 206 A CA 0.446 52.472 52.037 -0.019 0.000 0.773 206 A CB 0.391 19.372 19.000 -0.032 0.000 1.010 206 A HN 0.223 nan 8.150 nan 0.000 0.493 207 K N 2.893 123.277 120.400 -0.026 0.000 2.507 207 K HA 0.470 4.814 4.320 0.039 0.000 0.253 207 K C -1.209 175.372 176.600 -0.032 0.000 0.969 207 K CA 0.107 56.380 56.287 -0.023 0.000 0.908 207 K CB 1.254 33.742 32.500 -0.020 0.000 1.127 207 K HN 0.617 nan 8.250 nan 0.000 0.437 208 I N 5.031 125.584 120.570 -0.029 0.000 2.354 208 I HA 0.382 4.575 4.170 0.039 0.000 0.286 208 I C -0.335 175.761 176.117 -0.035 0.000 1.007 208 I CA -0.810 60.469 61.300 -0.034 0.000 1.167 208 I CB 0.800 38.782 38.000 -0.031 0.000 1.320 208 I HN 0.231 nan 8.210 nan 0.000 0.458 209 L N 5.563 126.758 121.223 -0.047 0.000 2.354 209 L HA 0.959 5.323 4.340 0.039 0.000 0.269 209 L C 0.446 177.268 176.870 -0.078 0.000 1.005 209 L CA -0.713 54.086 54.840 -0.068 0.000 0.819 209 L CB 1.872 43.891 42.059 -0.067 0.000 1.311 209 L HN 0.814 nan 8.230 nan 0.000 0.423 210 G N 1.547 110.275 108.800 -0.121 0.000 2.712 210 G HA2 -0.243 3.741 3.960 0.039 0.000 0.683 210 G HA3 -0.243 3.741 3.960 0.039 0.000 0.683 210 G C -0.708 174.147 174.900 -0.076 0.000 1.320 210 G CA -0.661 44.373 45.100 -0.109 0.000 0.847 210 G HN 0.766 nan 8.290 nan 0.000 0.553 211 N N 0.724 119.391 118.700 -0.055 0.000 2.819 211 N HA 0.377 5.141 4.740 0.039 0.000 0.284 211 N C 0.584 176.083 175.510 -0.018 0.000 1.196 211 N CA 0.367 53.404 53.050 -0.022 0.000 1.114 211 N CB -0.915 37.564 38.487 -0.012 0.000 1.437 211 N HN 0.893 nan 8.380 nan 0.000 0.518 212 I N -2.586 117.973 120.570 -0.018 0.000 3.145 212 I HA 0.637 4.831 4.170 0.039 0.000 0.313 212 I C -0.537 175.571 176.117 -0.014 0.000 1.122 212 I CA -1.043 60.246 61.300 -0.017 0.000 0.987 212 I CB 2.215 40.200 38.000 -0.024 0.000 1.236 212 I HN 0.034 nan 8.210 nan 0.000 0.453 213 E N 1.597 121.788 120.200 -0.014 0.000 2.238 213 E HA 0.578 4.952 4.350 0.039 0.000 0.267 213 E C -1.763 174.825 176.600 -0.020 0.000 0.887 213 E CA -0.842 55.550 56.400 -0.013 0.000 0.769 213 E CB 2.823 32.519 29.700 -0.008 0.000 1.187 213 E HN 0.535 nan 8.360 nan 0.000 0.416 214 V N 3.489 123.389 119.914 -0.024 0.000 2.328 214 V HA 0.371 4.515 4.120 0.039 0.000 0.278 214 V C 0.711 176.783 176.094 -0.037 0.000 1.021 214 V CA -0.538 61.742 62.300 -0.033 0.000 0.838 214 V CB 1.094 32.893 31.823 -0.039 0.000 0.999 214 V HN 0.777 nan 8.190 nan 0.000 0.447 215 G N 4.466 113.245 108.800 -0.036 0.000 2.636 215 G HA2 0.282 4.266 3.960 0.039 0.000 0.246 215 G HA3 0.282 4.266 3.960 0.039 0.000 0.246 215 G C 0.283 175.131 174.900 -0.087 0.000 1.216 215 G CA -0.542 44.536 45.100 -0.038 0.000 0.854 215 G HN 0.893 nan 8.290 nan 0.000 0.572 216 R N -0.216 120.229 120.500 -0.093 0.000 2.734 216 R HA 0.343 4.707 4.340 0.039 0.000 0.266 216 R C 1.016 177.062 176.300 -0.423 0.000 1.044 216 R CA 0.453 56.459 56.100 -0.158 0.000 1.128 216 R CB -0.017 30.242 30.300 -0.068 0.000 1.010 216 R HN 1.478 nan 8.270 nan 0.000 0.461 217 G N 0.896 109.481 108.800 -0.360 0.000 2.233 217 G HA2 -0.334 3.650 3.960 0.039 0.000 0.270 217 G HA3 -0.334 3.650 3.960 0.039 0.000 0.270 217 G C 0.222 174.914 174.900 -0.347 0.000 1.011 217 G CA 0.507 45.339 45.100 -0.448 0.000 0.762 217 G HN 1.032 nan 8.290 nan 0.000 0.511 218 A N -0.571 122.117 122.820 -0.220 0.000 2.286 218 A HA 0.745 5.089 4.320 0.039 0.000 0.286 218 A C 0.494 178.040 177.584 -0.064 0.000 1.097 218 A CA 0.196 52.165 52.037 -0.113 0.000 0.821 218 A CB 0.828 19.777 19.000 -0.085 0.000 1.076 218 A HN 0.598 nan 8.150 nan 0.000 0.490 219 K N 2.044 122.424 120.400 -0.033 0.000 2.413 219 K HA 0.461 4.805 4.320 0.039 0.000 0.257 219 K C -1.383 175.192 176.600 -0.042 0.000 0.946 219 K CA -0.583 55.695 56.287 -0.016 0.000 0.823 219 K CB 0.724 33.240 32.500 0.026 0.000 1.109 219 K HN 0.543 nan 8.250 nan 0.000 0.427 220 I N 3.672 124.212 120.570 -0.051 0.000 2.315 220 I HA 0.207 4.400 4.170 0.039 0.000 0.291 220 I C 1.127 177.179 176.117 -0.109 0.000 1.006 220 I CA -0.440 60.803 61.300 -0.094 0.000 1.265 220 I CB 0.499 38.453 38.000 -0.076 0.000 1.387 220 I HN 0.732 nan 8.210 nan 0.000 0.475 221 G N 4.655 113.295 108.800 -0.266 0.000 2.559 221 G HA2 0.315 4.298 3.960 0.039 0.000 0.235 221 G HA3 0.315 4.298 3.960 0.039 0.000 0.235 221 G C 0.382 175.208 174.900 -0.122 0.000 1.266 221 G CA -0.292 44.598 45.100 -0.349 0.000 0.847 221 G HN 0.881 nan 8.290 nan 0.000 0.583 222 A N 0.472 123.360 122.820 0.113 0.000 2.587 222 A HA 0.490 4.833 4.320 0.039 0.000 0.235 222 A C 1.778 179.396 177.584 0.055 0.000 1.044 222 A CA 1.276 53.377 52.037 0.106 0.000 0.754 222 A CB -0.418 18.682 19.000 0.168 0.000 0.968 222 A HN 2.683 nan 8.150 nan 0.000 0.509 223 G N 2.090 110.902 108.800 0.020 0.000 2.166 223 G HA2 -0.224 3.760 3.960 0.039 0.000 0.260 223 G HA3 -0.224 3.760 3.960 0.039 0.000 0.260 223 G C 0.469 175.350 174.900 -0.032 0.000 0.986 223 G CA 0.545 45.650 45.100 0.009 0.000 0.683 223 G HN 1.265 nan 8.290 nan 0.000 0.527 224 S N -1.202 114.447 115.700 -0.084 0.000 2.592 224 S HA 0.537 5.030 4.470 0.039 0.000 0.271 224 S C 0.345 174.902 174.600 -0.072 0.000 1.326 224 S CA -0.315 57.817 58.200 -0.113 0.000 1.024 224 S CB 2.361 65.451 63.200 -0.184 0.000 0.921 224 S HN 0.625 nan 8.310 nan 0.000 0.527 225 V N 3.168 123.042 119.914 -0.065 0.000 2.304 225 V HA 0.264 4.407 4.120 0.039 0.000 0.278 225 V C -0.450 175.612 176.094 -0.054 0.000 1.018 225 V CA -0.574 61.696 62.300 -0.050 0.000 0.814 225 V CB 1.229 33.029 31.823 -0.037 0.000 1.021 225 V HN 0.681 nan 8.190 nan 0.000 0.440 226 V N 7.101 126.982 119.914 -0.054 0.000 2.406 226 V HA 0.343 4.486 4.120 0.039 0.000 0.272 226 V C 0.695 176.762 176.094 -0.045 0.000 1.043 226 V CA -0.043 62.225 62.300 -0.053 0.000 0.915 226 V CB 1.431 33.221 31.823 -0.055 0.000 0.988 226 V HN 0.748 nan 8.190 nan 0.000 0.466 227 L N 3.397 124.596 121.223 -0.041 0.000 2.781 227 L HA 0.355 4.719 4.340 0.039 0.000 0.245 227 L C 0.588 177.438 176.870 -0.033 0.000 1.118 227 L CA 0.173 54.991 54.840 -0.037 0.000 0.918 227 L CB 0.313 42.352 42.059 -0.034 0.000 1.246 227 L HN 0.609 nan 8.230 nan 0.000 0.526 228 Q N -0.209 119.572 119.800 -0.032 0.000 2.399 228 Q HA 0.434 4.798 4.340 0.039 0.000 0.276 228 Q C -0.507 175.477 176.000 -0.026 0.000 1.098 228 Q CA -0.686 55.102 55.803 -0.026 0.000 0.827 228 Q CB 2.327 31.051 28.738 -0.022 0.000 1.386 228 Q HN -0.039 nan 8.270 nan 0.000 0.443 229 S N 0.651 116.338 115.700 -0.021 0.000 2.558 229 S HA 0.133 4.626 4.470 0.039 0.000 0.288 229 S C -0.221 174.367 174.600 -0.019 0.000 1.318 229 S CA -0.395 57.794 58.200 -0.019 0.000 1.056 229 S CB 0.355 63.547 63.200 -0.013 0.000 0.853 229 S HN 0.314 nan 8.310 nan 0.000 0.505 230 V N 5.493 125.394 119.914 -0.022 0.000 2.417 230 V HA 0.340 4.484 4.120 0.039 0.000 0.291 230 V C -2.239 173.847 176.094 -0.014 0.000 1.024 230 V CA -2.117 60.170 62.300 -0.022 0.000 0.861 230 V CB 1.358 33.160 31.823 -0.035 0.000 0.985 230 V HN 0.638 nan 8.190 nan 0.000 0.436 231 P HA 0.215 nan 4.420 nan 0.000 0.271 231 P C -0.164 177.147 177.300 0.017 0.000 1.216 231 P CA -0.016 63.092 63.100 0.013 0.000 0.776 231 P CB 0.517 32.230 31.700 0.022 0.000 0.881 232 A N 3.066 125.906 122.820 0.033 0.000 2.586 232 A HA -0.042 4.301 4.320 0.039 0.000 0.231 232 A C 0.252 177.903 177.584 0.110 0.000 1.055 232 A CA 0.447 52.501 52.037 0.028 0.000 0.756 232 A CB -1.193 17.886 19.000 0.131 0.000 0.988 232 A HN 0.831 nan 8.150 nan 0.000 0.509 233 H N -0.937 118.138 119.070 0.008 0.000 2.776 233 H HA -0.167 4.413 4.556 0.040 0.000 0.300 233 H C 0.534 175.870 175.328 0.014 0.000 1.161 233 H CA 1.448 57.504 56.048 0.012 0.000 1.147 233 H CB -2.358 27.412 29.762 0.013 0.000 1.366 233 H HN 1.060 nan 8.280 nan 0.000 0.397 234 T N -3.396 111.194 114.554 0.061 0.000 2.932 234 T HA 0.643 5.016 4.350 0.039 0.000 0.289 234 T C 0.385 175.096 174.700 0.018 0.000 1.039 234 T CA -0.732 61.394 62.100 0.045 0.000 1.024 234 T CB 2.604 71.490 68.868 0.030 0.000 1.090 234 T HN 0.126 nan 8.240 nan 0.000 0.496 235 T N 1.841 116.410 114.554 0.024 0.000 2.767 235 T HA 0.698 5.071 4.350 0.039 0.000 0.284 235 T C -0.064 174.612 174.700 -0.041 0.000 0.973 235 T CA -0.571 61.532 62.100 0.005 0.000 0.996 235 T CB 0.980 69.882 68.868 0.056 0.000 0.927 235 T HN 1.027 nan 8.240 nan 0.000 0.456 236 A N 2.256 125.018 122.820 -0.096 0.000 2.356 236 A HA 1.020 5.363 4.320 0.039 0.000 0.323 236 A C -0.480 176.937 177.584 -0.279 0.000 1.119 236 A CA -0.803 51.151 52.037 -0.138 0.000 0.790 236 A CB 1.278 20.216 19.000 -0.104 0.000 1.273 236 A HN 1.275 nan 8.150 nan 0.000 0.452 237 A N -0.195 122.445 122.820 -0.299 0.000 2.590 237 A HA 0.869 5.212 4.320 0.039 0.000 0.294 237 A C 0.019 177.438 177.584 -0.276 0.000 1.046 237 A CA 0.415 52.152 52.037 -0.500 0.000 0.684 237 A CB 0.332 18.714 19.000 -1.030 0.000 1.279 237 A HN 2.954 nan 8.150 nan 0.000 0.415 238 G N -1.394 107.264 108.800 -0.236 0.000 2.525 238 G HA2 0.437 4.421 3.960 0.039 0.000 0.685 238 G HA3 0.437 4.421 3.960 0.039 0.000 0.685 238 G C -0.945 173.911 174.900 -0.073 0.000 1.290 238 G CA -0.171 44.870 45.100 -0.098 0.000 0.915 238 G HN 1.915 nan 8.290 nan 0.000 0.548 239 V N 2.781 122.672 119.914 -0.039 0.000 2.380 239 V HA 0.497 4.640 4.120 0.039 0.000 0.268 239 V C -1.314 174.766 176.094 -0.023 0.000 1.008 239 V CA -0.604 61.677 62.300 -0.031 0.000 0.823 239 V CB 0.729 32.541 31.823 -0.018 0.000 1.053 239 V HN 0.896 nan 8.190 nan 0.000 0.446 240 P HA 0.604 nan 4.420 nan 0.000 0.279 240 P C -0.132 177.137 177.300 -0.050 0.000 1.252 240 P CA -0.265 62.812 63.100 -0.038 0.000 0.811 240 P CB 1.328 33.008 31.700 -0.032 0.000 1.035 241 A N 2.350 125.129 122.820 -0.067 0.000 2.425 241 A HA 0.456 4.800 4.320 0.039 0.000 0.242 241 A C 0.669 178.213 177.584 -0.067 0.000 1.077 241 A CA -0.203 51.780 52.037 -0.090 0.000 0.781 241 A CB 0.026 18.959 19.000 -0.112 0.000 1.020 241 A HN 0.753 nan 8.150 nan 0.000 0.494 242 R N 0.834 121.292 120.500 -0.069 0.000 2.799 242 R HA 0.617 4.980 4.340 0.039 0.000 0.270 242 R C -1.677 174.596 176.300 -0.046 0.000 1.010 242 R CA -0.916 55.157 56.100 -0.045 0.000 0.916 242 R CB 0.635 30.918 30.300 -0.029 0.000 1.228 242 R HN 0.344 nan 8.270 nan 0.000 0.469 243 I N 1.581 122.135 120.570 -0.027 0.000 2.598 243 I HA -0.029 4.165 4.170 0.039 0.000 0.284 243 I C 0.976 177.090 176.117 -0.004 0.000 1.140 243 I CA 0.310 61.600 61.300 -0.017 0.000 1.420 243 I CB 1.257 39.255 38.000 -0.004 0.000 1.387 243 I HN 0.507 nan 8.210 nan 0.000 0.553 244 V N 4.609 124.525 119.914 0.003 0.000 3.562 244 V HA 0.566 4.709 4.120 0.039 0.000 0.270 244 V C 0.802 176.931 176.094 0.058 0.000 1.418 244 V CA 1.055 63.372 62.300 0.029 0.000 1.033 244 V CB 0.318 32.154 31.823 0.022 0.000 0.820 244 V HN 1.047 nan 8.190 nan 0.000 0.441 245 G N -0.128 108.704 108.800 0.053 0.000 2.455 245 G HA2 0.270 4.253 3.960 0.039 0.000 0.223 245 G HA3 0.270 4.253 3.960 0.039 0.000 0.223 245 G C -1.385 173.556 174.900 0.068 0.000 1.226 245 G CA -0.466 44.676 45.100 0.070 0.000 0.948 245 G HN 0.011 nan 8.290 nan 0.000 0.478 246 K N 0.948 121.399 120.400 0.084 0.000 2.553 246 K HA 0.534 4.877 4.320 0.039 0.000 0.250 246 K C -2.712 173.944 176.600 0.093 0.000 0.953 246 K CA -1.450 54.886 56.287 0.083 0.000 0.800 246 K CB 2.513 35.056 32.500 0.072 0.000 1.243 246 K HN 0.301 nan 8.250 nan 0.000 0.435 247 P HA -0.044 nan 4.420 nan 0.000 0.270 247 P C -0.130 177.218 177.300 0.081 0.000 1.221 247 P CA -0.004 63.152 63.100 0.094 0.000 0.788 247 P CB 0.552 32.301 31.700 0.082 0.000 0.904 248 E N -0.304 119.936 120.200 0.067 0.000 2.419 248 E HA 0.102 4.476 4.350 0.039 0.000 0.190 248 E C 0.060 176.685 176.600 0.043 0.000 1.040 248 E CA 0.235 56.661 56.400 0.044 0.000 0.900 248 E CB 0.113 29.825 29.700 0.021 0.000 1.054 248 E HN 0.496 nan 8.360 nan 0.000 0.462 249 S N -1.483 114.253 115.700 0.059 0.000 2.607 249 S HA 0.207 4.701 4.470 0.039 0.000 0.273 249 S C 0.377 175.036 174.600 0.097 0.000 1.148 249 S CA -0.726 57.511 58.200 0.061 0.000 0.833 249 S CB 1.841 65.069 63.200 0.046 0.000 1.130 249 S HN -0.126 nan 8.310 nan 0.000 0.470 250 D N 0.612 121.075 120.400 0.105 0.000 2.144 250 D HA 0.020 4.684 4.640 0.039 0.000 0.200 250 D C 0.177 176.565 176.300 0.146 0.000 0.978 250 D CA 1.242 55.351 54.000 0.182 0.000 0.833 250 D CB 0.115 40.996 40.800 0.134 0.000 0.961 250 D HN 0.561 nan 8.370 nan 0.000 0.470 251 K N -0.263 120.180 120.400 0.072 0.000 2.592 251 K HA 0.224 4.568 4.320 0.039 0.000 0.212 251 K C -2.172 174.439 176.600 0.018 0.000 1.013 251 K CA -1.573 54.730 56.287 0.026 0.000 1.034 251 K CB 2.164 34.681 32.500 0.028 0.000 1.292 251 K HN -0.039 nan 8.250 nan 0.000 0.521 252 P HA -0.245 nan 4.420 nan 0.000 0.219 252 P C 1.321 178.630 177.300 0.015 0.000 1.146 252 P CA 1.208 64.320 63.100 0.019 0.000 0.808 252 P CB 0.215 31.925 31.700 0.016 0.000 0.779 253 S N -0.629 115.074 115.700 0.003 0.000 2.419 253 S HA -0.142 4.351 4.470 0.039 0.000 0.235 253 S C 1.688 176.293 174.600 0.009 0.000 1.019 253 S CA 1.167 59.369 58.200 0.003 0.000 0.982 253 S CB -1.515 61.684 63.200 -0.002 0.000 0.789 253 S HN 0.151 nan 8.310 nan 0.000 0.490 254 L N 0.267 121.497 121.223 0.013 0.000 2.567 254 L HA 0.251 4.615 4.340 0.039 0.000 0.225 254 L C 1.243 178.121 176.870 0.013 0.000 1.119 254 L CA 0.424 55.272 54.840 0.014 0.000 0.871 254 L CB -0.217 41.853 42.059 0.017 0.000 1.036 254 L HN 0.252 nan 8.230 nan 0.000 0.459 255 D N -0.921 119.490 120.400 0.017 0.000 2.473 255 D HA 0.081 4.744 4.640 0.039 0.000 0.230 255 D C 1.033 177.346 176.300 0.022 0.000 1.097 255 D CA 0.154 54.165 54.000 0.019 0.000 0.861 255 D CB 0.685 41.500 40.800 0.024 0.000 1.114 255 D HN -0.018 nan 8.370 nan 0.000 0.500 256 M N 1.324 120.939 119.600 0.024 0.000 2.682 256 M HA -0.192 4.311 4.480 0.039 0.000 0.196 256 M C -0.406 175.920 176.300 0.043 0.000 0.542 256 M CA 0.337 55.654 55.300 0.029 0.000 0.593 256 M CB -2.744 29.867 32.600 0.017 0.000 2.183 256 M HN 0.045 nan 8.290 nan 0.000 0.663 257 D N 1.422 121.853 120.400 0.051 0.000 2.339 257 D HA 0.210 4.873 4.640 0.039 0.000 0.256 257 D C 1.100 177.462 176.300 0.103 0.000 1.214 257 D CA 0.288 54.330 54.000 0.069 0.000 0.877 257 D CB 0.769 41.609 40.800 0.067 0.000 1.111 257 D HN 0.258 nan 8.370 nan 0.000 0.478 258 Q N 2.338 122.202 119.800 0.107 0.000 2.360 258 Q HA -0.041 4.323 4.340 0.039 0.000 0.202 258 Q C 0.489 176.581 176.000 0.153 0.000 0.915 258 Q CA -0.059 55.821 55.803 0.130 0.000 0.943 258 Q CB -0.059 28.735 28.738 0.094 0.000 1.064 258 Q HN 0.667 nan 8.270 nan 0.000 0.511 259 H N 0.734 119.826 119.070 0.037 0.000 2.871 259 H HA 0.146 4.726 4.556 0.040 0.000 0.355 259 H C -0.648 174.735 175.328 0.092 0.000 1.092 259 H CA 0.464 56.486 56.048 -0.043 0.000 1.420 259 H CB 0.170 29.910 29.762 -0.037 0.000 1.400 259 H HN -0.067 nan 8.280 nan 0.000 0.604 260 F N 1.761 121.189 119.950 -0.870 0.000 2.773 260 F HA 0.263 4.812 4.527 0.036 0.000 0.314 260 F C -0.356 175.083 175.800 -0.601 0.000 1.160 260 F CA -1.120 56.550 58.000 -0.550 0.000 0.920 260 F CB 0.505 39.389 39.000 -0.193 0.000 1.323 260 F HN 0.320 nan 8.300 nan 0.000 0.457 261 N N -0.057 118.698 118.700 0.091 0.000 2.368 261 N HA 0.233 4.997 4.740 0.039 0.000 0.178 261 N C 1.133 176.733 175.510 0.151 0.000 1.021 261 N CA 1.361 54.457 53.050 0.076 0.000 0.875 261 N CB -0.109 38.453 38.487 0.125 0.000 1.020 261 N HN 1.226 nan 8.380 nan 0.000 0.433 262 G N 0.512 109.471 108.800 0.265 0.000 2.393 262 G HA2 -0.167 3.817 3.960 0.039 0.000 0.299 262 G HA3 -0.167 3.817 3.960 0.039 0.000 0.299 262 G C -0.085 174.871 174.900 0.093 0.000 0.990 262 G CA 1.118 46.328 45.100 0.184 0.000 1.118 262 G HN 0.656 nan 8.290 nan 0.000 0.513 263 S N 0.000 115.741 115.700 0.069 0.000 2.498 263 S HA 0.000 4.493 4.470 0.039 0.000 0.327 263 S CA 0.000 58.228 58.200 0.046 0.000 1.107 263 S CB 0.000 63.226 63.200 0.043 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517