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 1c93_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFNDQYAE YGNNGTAQPN DSSFVHLVTA DATA SEQUENCE LRANMPDKII SLYNIGPAAS RLSYGGVDVS DKFDYAWNPY YGTWQVPGIA DATA SEQUENCE LPKAQLSPAA VEIGRTSRST VADLARRTVD EGYGVYLTYN LDGGDRTADV DATA SEQUENCE SAFTRELYGS EAVRT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.551 176.600 -0.082 0.000 0.988 6 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 6 K CB 0.000 32.353 32.500 -0.245 0.000 1.064 7 Q N 0.287 120.073 119.800 -0.024 0.000 2.268 7 Q HA 0.609 4.949 4.340 0.000 0.000 0.266 7 Q C -0.969 175.151 176.000 0.200 0.000 1.006 7 Q CA 0.234 56.069 55.803 0.054 0.000 0.824 7 Q CB 2.082 30.854 28.738 0.056 0.000 1.306 7 Q HN 1.097 nan 8.270 nan 0.000 0.424 8 G N 3.086 112.031 108.800 0.242 0.000 2.327 8 G HA2 0.257 4.217 3.960 0.000 0.000 0.291 8 G HA3 0.257 4.217 3.960 0.000 0.000 0.291 8 G C -3.087 172.024 174.900 0.352 0.000 1.290 8 G CA -0.800 44.514 45.100 0.356 0.000 0.857 8 G HN 0.439 nan 8.290 nan 0.000 0.520 9 P HA 0.323 nan 4.420 nan 0.000 0.267 9 P C 0.192 177.690 177.300 0.331 0.000 1.200 9 P CA 0.185 63.445 63.100 0.266 0.000 0.772 9 P CB 0.731 32.554 31.700 0.205 0.000 0.855 10 T N 1.233 115.939 114.554 0.252 0.000 2.752 10 T HA 0.294 4.644 4.350 0.000 0.000 0.295 10 T C 0.068 174.897 174.700 0.214 0.000 0.923 10 T CA -0.495 61.734 62.100 0.215 0.000 1.112 10 T CB -0.648 68.293 68.868 0.123 0.000 0.884 10 T HN 0.373 nan 8.240 nan 0.000 0.525 11 S N 4.193 120.066 115.700 0.287 0.000 2.525 11 S HA 0.665 5.135 4.470 0.000 0.000 0.278 11 S C -0.209 174.533 174.600 0.238 0.000 1.234 11 S CA -0.871 57.488 58.200 0.265 0.000 1.058 11 S CB 1.334 64.732 63.200 0.329 0.000 0.983 11 S HN 0.628 nan 8.310 nan 0.000 0.495 12 V N 1.209 121.197 119.914 0.124 0.000 2.715 12 V HA 0.855 4.975 4.120 0.000 0.000 0.310 12 V C -0.015 176.120 176.094 0.068 0.000 1.054 12 V CA -0.868 61.448 62.300 0.027 0.000 0.928 12 V CB 1.671 33.318 31.823 -0.293 0.000 1.007 12 V HN 1.182 nan 8.190 nan 0.000 0.437 13 A N 3.203 125.997 122.820 -0.043 0.000 2.332 13 A HA 0.734 5.054 4.320 0.000 0.000 0.300 13 A C -1.241 176.274 177.584 -0.115 0.000 1.153 13 A CA -0.419 51.495 52.037 -0.205 0.000 0.764 13 A CB 0.478 19.004 19.000 -0.789 0.000 1.174 13 A HN 0.750 nan 8.150 nan 0.000 0.467 14 Y N 1.634 121.816 120.300 -0.196 0.000 2.335 14 Y HA 0.422 4.972 4.550 0.000 0.000 0.331 14 Y C 0.275 176.034 175.900 -0.235 0.000 1.094 14 Y CA -0.074 57.971 58.100 -0.091 0.000 1.253 14 Y CB 1.556 40.100 38.460 0.140 0.000 1.203 14 Y HN 0.414 nan 8.280 nan 0.000 0.508 15 V N 4.111 123.990 119.914 -0.060 0.000 2.487 15 V HA 0.176 4.296 4.120 0.000 0.000 0.298 15 V C -0.375 175.708 176.094 -0.018 0.000 1.028 15 V CA -1.223 61.008 62.300 -0.114 0.000 0.860 15 V CB 1.674 33.433 31.823 -0.106 0.000 0.991 15 V HN 0.673 nan 8.190 nan 0.000 0.427 16 E N 3.454 123.599 120.200 -0.092 0.000 1.865 16 E HA 0.085 4.435 4.350 0.000 0.000 0.269 16 E C 1.313 177.941 176.600 0.046 0.000 1.177 16 E CA -0.109 56.308 56.400 0.029 0.000 0.932 16 E CB 1.357 31.017 29.700 -0.066 0.000 1.066 16 E HN 0.688 nan 8.360 nan 0.000 0.405 17 V N 1.516 121.483 119.914 0.088 0.000 2.277 17 V HA -0.418 3.702 4.120 0.000 0.000 0.253 17 V C 1.878 177.997 176.094 0.041 0.000 1.067 17 V CA 1.806 64.136 62.300 0.050 0.000 1.047 17 V CB -0.601 31.258 31.823 0.059 0.000 0.649 17 V HN 0.498 nan 8.190 nan 0.000 0.447 18 N N 1.128 119.870 118.700 0.070 0.000 2.060 18 N HA -0.188 4.552 4.740 0.000 0.000 0.195 18 N C 1.665 177.194 175.510 0.032 0.000 1.028 18 N CA 2.212 55.297 53.050 0.058 0.000 0.861 18 N CB -0.454 38.084 38.487 0.084 0.000 1.029 18 N HN 0.683 nan 8.380 nan 0.000 0.428 19 N N -0.189 118.523 118.700 0.020 0.000 2.332 19 N HA 0.067 4.807 4.740 0.000 0.000 0.190 19 N C -0.539 174.962 175.510 -0.014 0.000 1.117 19 N CA 0.084 53.134 53.050 0.001 0.000 0.883 19 N CB 0.420 38.904 38.487 -0.006 0.000 1.089 19 N HN 0.265 nan 8.380 nan 0.000 0.480 20 N N -0.617 118.069 118.700 -0.023 0.000 2.272 20 N HA 0.183 4.923 4.740 0.000 0.000 0.305 20 N C -0.956 174.535 175.510 -0.031 0.000 1.103 20 N CA -0.435 52.594 53.050 -0.036 0.000 0.791 20 N CB 2.135 40.581 38.487 -0.067 0.000 1.356 20 N HN -0.212 nan 8.380 nan 0.000 0.486 21 S N 1.160 116.841 115.700 -0.032 0.000 2.548 21 S HA 0.141 4.611 4.470 0.000 0.000 0.277 21 S C 1.190 175.766 174.600 -0.040 0.000 1.315 21 S CA -0.472 57.710 58.200 -0.030 0.000 1.050 21 S CB 0.306 63.490 63.200 -0.026 0.000 0.918 21 S HN 0.446 nan 8.310 nan 0.000 0.497 22 M N 4.503 124.080 119.600 -0.038 0.000 2.117 22 M HA -0.010 4.470 4.480 0.000 0.000 0.262 22 M C 1.804 178.079 176.300 -0.042 0.000 1.065 22 M CA 1.431 56.703 55.300 -0.047 0.000 1.114 22 M CB -1.413 31.164 32.600 -0.038 0.000 1.361 22 M HN 0.718 nan 8.290 nan 0.000 0.408 23 L N -0.194 121.011 121.223 -0.030 0.000 2.357 23 L HA -0.282 4.058 4.340 0.000 0.000 0.220 23 L C 1.635 178.491 176.870 -0.023 0.000 1.123 23 L CA 1.087 55.913 54.840 -0.023 0.000 0.782 23 L CB -0.990 41.056 42.059 -0.023 0.000 0.910 23 L HN 0.466 nan 8.230 nan 0.000 0.442 24 N N -0.960 117.725 118.700 -0.026 0.000 2.309 24 N HA -0.133 4.607 4.740 0.000 0.000 0.182 24 N C 1.828 177.364 175.510 0.044 0.000 1.018 24 N CA 0.680 53.723 53.050 -0.011 0.000 0.876 24 N CB 0.049 38.540 38.487 0.007 0.000 0.972 24 N HN 0.063 nan 8.380 nan 0.000 0.434 25 V N 0.480 120.395 119.914 0.002 0.000 2.332 25 V HA -0.177 3.943 4.120 0.000 0.000 0.248 25 V C 2.311 178.534 176.094 0.215 0.000 1.055 25 V CA 2.073 64.377 62.300 0.007 0.000 1.038 25 V CB -1.057 30.688 31.823 -0.130 0.000 0.651 25 V HN 0.442 nan 8.190 nan 0.000 0.450 26 G N -0.574 108.291 108.800 0.108 0.000 2.598 26 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 26 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 26 G C 1.434 176.367 174.900 0.055 0.000 1.131 26 G CA 0.153 45.314 45.100 0.102 0.000 0.785 26 G HN 0.510 nan 8.290 nan 0.000 0.539 27 K N -0.519 119.866 120.400 -0.025 0.000 2.525 27 K HA 0.081 4.401 4.320 0.000 0.000 0.192 27 K C -0.514 175.905 176.600 -0.301 0.000 1.029 27 K CA 0.125 56.295 56.287 -0.194 0.000 1.029 27 K CB 0.125 32.425 32.500 -0.333 0.000 0.814 27 K HN 0.416 nan 8.250 nan 0.000 0.503 28 Y N 0.957 121.344 120.300 0.145 0.000 2.328 28 Y HA 0.139 4.689 4.550 0.000 0.000 0.337 28 Y C 0.497 176.444 175.900 0.078 0.000 0.966 28 Y CA -0.828 57.349 58.100 0.129 0.000 1.136 28 Y CB 1.583 40.182 38.460 0.231 0.000 1.170 28 Y HN -0.076 nan 8.280 nan 0.000 0.470 29 T N 0.862 115.509 114.554 0.156 0.000 2.916 29 T HA 0.659 5.009 4.350 0.000 0.000 0.292 29 T C -0.744 173.977 174.700 0.035 0.000 1.064 29 T CA -1.093 61.051 62.100 0.073 0.000 1.011 29 T CB 1.263 70.154 68.868 0.037 0.000 1.152 29 T HN 0.416 nan 8.240 nan 0.000 0.510 30 L N 1.604 122.824 121.223 -0.005 0.000 2.371 30 L HA 0.491 4.831 4.340 0.000 0.000 0.272 30 L C 1.837 178.701 176.870 -0.009 0.000 1.124 30 L CA -0.853 53.977 54.840 -0.018 0.000 0.816 30 L CB 0.934 42.969 42.059 -0.041 0.000 1.129 30 L HN 1.047 nan 8.230 nan 0.000 0.448 31 A N 1.949 124.764 122.820 -0.008 0.000 1.969 31 A HA -0.180 4.140 4.320 0.000 0.000 0.218 31 A C 1.577 179.158 177.584 -0.006 0.000 1.169 31 A CA 1.445 53.479 52.037 -0.005 0.000 0.635 31 A CB -0.470 18.526 19.000 -0.007 0.000 0.810 31 A HN 0.925 nan 8.150 nan 0.000 0.445 32 D N -0.758 119.638 120.400 -0.007 0.000 2.379 32 D HA 0.169 4.810 4.640 0.000 0.000 0.243 32 D C 1.116 177.410 176.300 -0.009 0.000 1.088 32 D CA 0.822 54.819 54.000 -0.006 0.000 0.925 32 D CB -1.189 39.610 40.800 -0.001 0.000 0.888 32 D HN 0.777 nan 8.370 nan 0.000 0.529 33 G N -0.656 108.137 108.800 -0.011 0.000 2.203 33 G HA2 -0.243 3.717 3.960 0.000 0.000 0.263 33 G HA3 -0.243 3.717 3.960 0.000 0.000 0.263 33 G C 0.949 175.838 174.900 -0.019 0.000 1.012 33 G CA 0.304 45.397 45.100 -0.011 0.000 0.749 33 G HN 0.742 nan 8.290 nan 0.000 0.512 34 G N -0.931 107.851 108.800 -0.030 0.000 3.088 34 G HA2 0.636 4.596 3.960 0.000 0.000 0.217 34 G HA3 0.636 4.596 3.960 0.000 0.000 0.217 34 G C 0.964 175.820 174.900 -0.074 0.000 1.159 34 G CA 1.340 46.411 45.100 -0.049 0.000 0.760 34 G HN 1.926 nan 8.290 nan 0.000 0.550 35 G N -0.269 108.496 108.800 -0.059 0.000 2.347 35 G HA2 -0.031 3.929 3.960 0.000 0.000 0.341 35 G HA3 -0.031 3.929 3.960 0.000 0.000 0.341 35 G C -0.943 173.931 174.900 -0.043 0.000 1.287 35 G CA -0.964 44.101 45.100 -0.058 0.000 0.984 35 G HN 0.368 nan 8.290 nan 0.000 0.526 36 N N 0.434 119.126 118.700 -0.013 0.000 2.479 36 N HA 0.433 5.173 4.740 0.000 0.000 0.257 36 N C 1.356 176.873 175.510 0.012 0.000 1.232 36 N CA 0.253 53.335 53.050 0.053 0.000 0.920 36 N CB 1.506 40.059 38.487 0.110 0.000 1.105 36 N HN 0.977 nan 8.380 nan 0.000 0.444 37 A N 1.626 124.476 122.820 0.050 0.000 2.067 37 A HA 0.072 4.392 4.320 0.000 0.000 0.217 37 A C -0.144 177.365 177.584 -0.126 0.000 1.156 37 A CA 0.834 52.818 52.037 -0.089 0.000 0.683 37 A CB -0.209 18.641 19.000 -0.249 0.000 0.808 37 A HN 0.562 nan 8.150 nan 0.000 0.455 38 F N -0.627 119.468 119.950 0.241 0.000 2.507 38 F HA 0.393 4.920 4.527 0.000 0.000 0.325 38 F C 0.474 176.355 175.800 0.134 0.000 1.116 38 F CA -1.058 57.073 58.000 0.218 0.000 0.930 38 F CB 1.728 40.839 39.000 0.185 0.000 1.146 38 F HN 0.002 nan 8.300 nan 0.000 0.447 39 D N 1.216 121.800 120.400 0.306 0.000 2.323 39 D HA 0.115 4.756 4.640 0.000 0.000 0.218 39 D C 0.067 176.464 176.300 0.162 0.000 0.973 39 D CA 1.094 55.207 54.000 0.189 0.000 0.890 39 D CB 0.841 41.733 40.800 0.152 0.000 1.011 39 D HN 0.094 nan 8.370 nan 0.000 0.499 40 V N 0.889 120.897 119.914 0.157 0.000 2.604 40 V HA 0.694 4.814 4.120 0.000 0.000 0.305 40 V C -0.382 175.733 176.094 0.036 0.000 1.043 40 V CA -1.023 61.333 62.300 0.093 0.000 0.888 40 V CB 1.844 33.709 31.823 0.071 0.000 0.995 40 V HN 0.087 nan 8.190 nan 0.000 0.429 41 A N 4.036 126.851 122.820 -0.007 0.000 2.331 41 A HA 0.893 5.213 4.320 0.000 0.000 0.320 41 A C -0.998 176.510 177.584 -0.126 0.000 1.138 41 A CA -0.561 51.424 52.037 -0.086 0.000 0.790 41 A CB 1.661 20.625 19.000 -0.060 0.000 1.206 41 A HN 0.702 nan 8.150 nan 0.000 0.470 42 V N 3.764 123.528 119.914 -0.250 0.000 2.487 42 V HA 0.315 4.435 4.120 0.000 0.000 0.298 42 V C -0.202 175.758 176.094 -0.223 0.000 1.028 42 V CA -0.283 61.813 62.300 -0.340 0.000 0.860 42 V CB 1.528 32.837 31.823 -0.857 0.000 0.991 42 V HN 0.780 nan 8.190 nan 0.000 0.427 43 I N 5.121 125.636 120.570 -0.091 0.000 2.421 43 I HA 0.184 4.354 4.170 0.000 0.000 0.291 43 I C -0.422 175.752 176.117 0.095 0.000 1.089 43 I CA 0.355 61.659 61.300 0.007 0.000 1.354 43 I CB 0.109 38.117 38.000 0.013 0.000 1.413 43 I HN 0.535 nan 8.210 nan 0.000 0.513 44 F N 7.448 127.408 119.950 0.018 0.000 2.334 44 F HA 0.713 5.240 4.527 0.000 0.000 0.367 44 F C 0.141 176.015 175.800 0.122 0.000 1.115 44 F CA -0.166 57.916 58.000 0.137 0.000 1.116 44 F CB 0.559 39.719 39.000 0.266 0.000 1.230 44 F HN 0.527 nan 8.300 nan 0.000 0.484 45 A N 3.833 126.659 122.820 0.010 0.000 2.597 45 A HA 0.792 5.112 4.320 0.000 0.000 0.292 45 A C -1.594 175.947 177.584 -0.070 0.000 1.057 45 A CA -0.371 51.565 52.037 -0.168 0.000 0.674 45 A CB 0.417 19.004 19.000 -0.688 0.000 1.278 45 A HN 1.060 nan 8.150 nan 0.000 0.416 46 A N 0.540 123.326 122.820 -0.056 0.000 2.242 46 A HA 0.823 5.143 4.320 0.000 0.000 0.304 46 A C 0.026 177.560 177.584 -0.084 0.000 1.100 46 A CA -0.379 51.576 52.037 -0.137 0.000 0.860 46 A CB 0.415 19.226 19.000 -0.315 0.000 1.168 46 A HN 0.909 nan 8.150 nan 0.000 0.503 47 N N -1.564 117.084 118.700 -0.086 0.000 2.405 47 N HA 0.541 5.281 4.740 0.000 0.000 0.285 47 N C -1.285 174.248 175.510 0.040 0.000 1.262 47 N CA -0.535 52.519 53.050 0.007 0.000 0.773 47 N CB 2.203 40.715 38.487 0.042 0.000 1.490 47 N HN 0.618 nan 8.380 nan 0.000 0.486 48 I N 1.461 122.003 120.570 -0.046 0.000 2.307 48 I HA 0.386 4.556 4.170 0.000 0.000 0.289 48 I C -1.040 174.884 176.117 -0.321 0.000 1.021 48 I CA -0.250 60.961 61.300 -0.149 0.000 1.224 48 I CB 0.040 37.776 38.000 -0.439 0.000 1.376 48 I HN 0.484 nan 8.210 nan 0.000 0.470 49 N N 5.571 124.011 118.700 -0.433 0.000 2.518 49 N HA 0.452 5.192 4.740 0.000 0.000 0.284 49 N C -1.745 173.573 175.510 -0.319 0.000 1.230 49 N CA -0.297 52.423 53.050 -0.550 0.000 0.941 49 N CB 1.030 38.876 38.487 -1.070 0.000 1.219 49 N HN 0.476 nan 8.380 nan 0.000 0.560 50 Y N -0.212 119.957 120.300 -0.218 0.000 2.406 50 Y HA 0.263 4.813 4.550 0.000 0.000 0.340 50 Y C -1.253 174.758 175.900 0.185 0.000 0.975 50 Y CA -1.028 57.067 58.100 -0.008 0.000 1.056 50 Y CB 1.340 39.740 38.460 -0.100 0.000 1.210 50 Y HN 0.393 nan 8.280 nan 0.000 0.448 51 D N 3.413 123.707 120.400 -0.177 0.000 2.396 51 D HA 0.130 4.770 4.640 0.000 0.000 0.225 51 D C 0.874 176.853 176.300 -0.534 0.000 1.121 51 D CA 0.085 53.969 54.000 -0.192 0.000 0.853 51 D CB 1.442 42.166 40.800 -0.127 0.000 1.043 51 D HN 0.775 nan 8.370 nan 0.000 0.500 52 T N 0.367 114.763 114.554 -0.263 0.000 2.951 52 T HA -0.003 4.347 4.350 0.000 0.000 0.268 52 T C 1.870 176.507 174.700 -0.105 0.000 1.073 52 T CA 0.817 62.833 62.100 -0.141 0.000 1.134 52 T CB -0.133 68.790 68.868 0.091 0.000 0.884 52 T HN 0.335 nan 8.240 nan 0.000 0.479 53 G N 1.900 110.643 108.800 -0.094 0.000 2.394 53 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 53 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 53 G C 1.777 176.636 174.900 -0.068 0.000 1.165 53 G CA 1.338 46.404 45.100 -0.056 0.000 0.784 53 G HN 0.670 nan 8.290 nan 0.000 0.535 54 T N -2.291 112.196 114.554 -0.112 0.000 3.060 54 T HA 0.230 4.580 4.350 0.000 0.000 0.249 54 T C 0.932 175.564 174.700 -0.114 0.000 1.079 54 T CA 0.435 62.482 62.100 -0.089 0.000 1.013 54 T CB -0.025 68.799 68.868 -0.073 0.000 0.975 54 T HN 0.346 nan 8.240 nan 0.000 0.518 55 K N 1.235 121.488 120.400 -0.245 0.000 3.150 55 K HA -0.118 4.202 4.320 0.000 0.000 0.267 55 K C -0.846 175.633 176.600 -0.202 0.000 1.028 55 K CA 0.573 56.703 56.287 -0.262 0.000 0.753 55 K CB -2.392 30.126 32.500 0.031 0.000 1.288 55 K HN 0.469 nan 8.250 nan 0.000 0.473 56 T N 0.137 114.483 114.554 -0.346 0.000 2.879 56 T HA 0.593 4.943 4.350 0.000 0.000 0.290 56 T C -0.193 174.527 174.700 0.034 0.000 0.993 56 T CA -0.310 61.770 62.100 -0.034 0.000 0.975 56 T CB 1.708 70.607 68.868 0.051 0.000 0.981 56 T HN 0.359 nan 8.240 nan 0.000 0.439 57 A N 2.954 125.914 122.820 0.233 0.000 2.304 57 A HA 0.809 5.129 4.320 0.000 0.000 0.271 57 A C -0.834 177.019 177.584 0.449 0.000 1.091 57 A CA -0.376 51.808 52.037 0.245 0.000 0.812 57 A CB 0.094 19.083 19.000 -0.018 0.000 1.056 57 A HN 0.914 nan 8.150 nan 0.000 0.489 58 Y N -1.057 119.431 120.300 0.314 0.000 2.597 58 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 58 Y C -1.129 175.089 175.900 0.529 0.000 1.097 58 Y CA -1.910 56.445 58.100 0.424 0.000 1.037 58 Y CB 0.853 39.456 38.460 0.239 0.000 1.305 58 Y HN 0.525 nan 8.280 nan 0.000 0.463 59 L N 4.631 126.147 121.223 0.488 0.000 2.325 59 L HA 0.279 4.619 4.340 0.000 0.000 0.284 59 L C -0.295 176.557 176.870 -0.029 0.000 1.089 59 L CA 0.168 55.093 54.840 0.141 0.000 0.836 59 L CB -0.617 41.318 42.059 -0.207 0.000 1.184 59 L HN 0.881 nan 8.230 nan 0.000 0.444 60 H N 5.330 124.241 119.070 -0.266 0.000 2.463 60 H HA 0.359 4.915 4.556 0.000 0.000 0.332 60 H C -1.614 173.482 175.328 -0.385 0.000 1.127 60 H CA -0.581 55.362 56.048 -0.174 0.000 1.238 60 H CB 0.936 30.597 29.762 -0.168 0.000 1.478 60 H HN 0.507 nan 8.280 nan 0.000 0.499 61 F N 3.283 122.872 119.950 -0.603 0.000 2.477 61 F HA 0.140 4.667 4.527 0.000 0.000 0.335 61 F C 0.595 176.044 175.800 -0.585 0.000 1.130 61 F CA -0.945 56.800 58.000 -0.426 0.000 0.948 61 F CB 1.146 40.035 39.000 -0.186 0.000 1.154 61 F HN 0.644 nan 8.300 nan 0.000 0.439 62 N N 1.863 120.468 118.700 -0.157 0.000 2.415 62 N HA 0.024 4.764 4.740 0.000 0.000 0.248 62 N C 0.901 176.432 175.510 0.034 0.000 1.271 62 N CA -0.239 52.813 53.050 0.003 0.000 0.913 62 N CB 0.757 39.313 38.487 0.116 0.000 1.129 62 N HN 0.577 nan 8.380 nan 0.000 0.444 63 E N 0.968 121.202 120.200 0.056 0.000 2.118 63 E HA -0.251 4.099 4.350 0.000 0.000 0.195 63 E C 0.774 177.384 176.600 0.016 0.000 0.992 63 E CA 1.227 57.649 56.400 0.036 0.000 0.804 63 E CB -0.528 29.200 29.700 0.046 0.000 0.741 63 E HN 0.646 nan 8.360 nan 0.000 0.458 64 N N 0.702 119.420 118.700 0.030 0.000 2.188 64 N HA -0.085 4.655 4.740 0.000 0.000 0.184 64 N C 2.019 177.533 175.510 0.007 0.000 1.018 64 N CA 0.718 53.779 53.050 0.019 0.000 0.858 64 N CB -0.105 38.404 38.487 0.035 0.000 0.989 64 N HN 0.027 nan 8.380 nan 0.000 0.426 65 V N 1.050 120.980 119.914 0.026 0.000 2.379 65 V HA -0.174 3.946 4.120 0.000 0.000 0.245 65 V C 2.458 178.514 176.094 -0.064 0.000 1.044 65 V CA 1.282 63.596 62.300 0.024 0.000 1.036 65 V CB -0.475 31.410 31.823 0.103 0.000 0.664 65 V HN 0.208 nan 8.190 nan 0.000 0.453 66 Q N 0.585 120.340 119.800 -0.075 0.000 2.030 66 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 66 Q C 2.341 178.213 176.000 -0.212 0.000 0.986 66 Q CA 1.833 57.509 55.803 -0.212 0.000 0.843 66 Q CB -0.335 28.329 28.738 -0.123 0.000 0.904 66 Q HN 0.365 nan 8.270 nan 0.000 0.420 67 R N -0.451 119.981 120.500 -0.114 0.000 2.117 67 R HA -0.100 4.240 4.340 0.000 0.000 0.243 67 R C 2.304 178.536 176.300 -0.113 0.000 1.143 67 R CA 1.314 57.358 56.100 -0.093 0.000 0.968 67 R CB -1.374 28.897 30.300 -0.048 0.000 0.863 67 R HN 0.275 nan 8.270 nan 0.000 0.444 68 V N 1.100 120.944 119.914 -0.118 0.000 2.343 68 V HA -0.206 3.914 4.120 0.000 0.000 0.247 68 V C 2.286 178.271 176.094 -0.182 0.000 1.051 68 V CA 1.347 63.579 62.300 -0.114 0.000 1.036 68 V CB -0.394 31.380 31.823 -0.083 0.000 0.654 68 V HN 0.093 nan 8.190 nan 0.000 0.451 69 L N -0.280 120.746 121.223 -0.329 0.000 2.109 69 L HA -0.091 4.249 4.340 0.000 0.000 0.207 69 L C 2.083 178.670 176.870 -0.472 0.000 1.086 69 L CA 1.714 56.184 54.840 -0.617 0.000 0.760 69 L CB -1.136 40.210 42.059 -1.189 0.000 0.910 69 L HN 0.310 nan 8.230 nan 0.000 0.437 70 D N -0.300 119.920 120.400 -0.300 0.000 2.144 70 D HA -0.111 4.529 4.640 0.000 0.000 0.200 70 D C 1.011 177.280 176.300 -0.051 0.000 0.978 70 D CA 1.027 54.960 54.000 -0.111 0.000 0.833 70 D CB -0.156 40.593 40.800 -0.085 0.000 0.961 70 D HN 0.424 nan 8.370 nan 0.000 0.470 71 N N -0.052 118.604 118.700 -0.072 0.000 2.451 71 N HA 0.285 5.025 4.740 0.000 0.000 0.264 71 N C 1.028 176.518 175.510 -0.033 0.000 1.167 71 N CA -0.090 52.937 53.050 -0.038 0.000 0.898 71 N CB 0.991 39.456 38.487 -0.037 0.000 1.176 71 N HN -0.032 nan 8.380 nan 0.000 0.507 72 A N 0.123 122.926 122.820 -0.028 0.000 1.958 72 A HA -0.177 4.143 4.320 0.000 0.000 0.221 72 A C 2.175 179.762 177.584 0.005 0.000 1.178 72 A CA 1.483 53.515 52.037 -0.009 0.000 0.642 72 A CB -0.630 18.397 19.000 0.044 0.000 0.816 72 A HN 0.223 nan 8.150 nan 0.000 0.453 73 V N 0.243 120.163 119.914 0.010 0.000 2.332 73 V HA -0.264 3.856 4.120 0.000 0.000 0.248 73 V C 2.890 178.984 176.094 0.001 0.000 1.055 73 V CA 2.560 64.865 62.300 0.008 0.000 1.038 73 V CB -1.332 30.496 31.823 0.008 0.000 0.651 73 V HN 0.872 nan 8.190 nan 0.000 0.450 74 T N -3.921 110.630 114.554 -0.005 0.000 3.051 74 T HA -0.007 4.343 4.350 0.000 0.000 0.255 74 T C 1.671 176.364 174.700 -0.012 0.000 1.085 74 T CA 0.309 62.405 62.100 -0.008 0.000 1.109 74 T CB 0.128 68.990 68.868 -0.009 0.000 0.921 74 T HN 0.339 nan 8.240 nan 0.000 0.488 75 Q N -0.042 119.748 119.800 -0.017 0.000 2.373 75 Q HA 0.441 4.781 4.340 0.000 0.000 0.210 75 Q C 1.803 177.791 176.000 -0.019 0.000 0.913 75 Q CA 0.535 56.324 55.803 -0.022 0.000 0.911 75 Q CB 0.539 29.257 28.738 -0.034 0.000 1.040 75 Q HN 0.558 nan 8.270 nan 0.000 0.521 76 I N -0.947 119.615 120.570 -0.012 0.000 3.812 76 I HA 0.006 4.176 4.170 0.000 0.000 0.292 76 I C 1.655 177.776 176.117 0.007 0.000 1.206 76 I CA 0.023 61.320 61.300 -0.004 0.000 1.370 76 I CB 0.320 38.318 38.000 -0.003 0.000 1.328 76 I HN -0.081 nan 8.210 nan 0.000 0.453 77 R N 1.479 121.985 120.500 0.010 0.000 2.117 77 R HA -0.150 4.190 4.340 0.000 0.000 0.243 77 R C -0.779 175.529 176.300 0.013 0.000 1.143 77 R CA 1.866 57.974 56.100 0.014 0.000 0.968 77 R CB -2.024 28.284 30.300 0.013 0.000 0.863 77 R HN 0.280 nan 8.270 nan 0.000 0.444 78 P HA -0.110 nan 4.420 nan 0.000 0.218 78 P C 0.823 178.132 177.300 0.016 0.000 1.149 78 P CA 1.092 64.197 63.100 0.009 0.000 0.817 78 P CB 0.043 31.745 31.700 0.003 0.000 0.785 79 L N -1.041 120.193 121.223 0.018 0.000 2.072 79 L HA -0.147 4.194 4.340 0.000 0.000 0.205 79 L C 2.427 179.319 176.870 0.036 0.000 1.079 79 L CA 1.458 56.316 54.840 0.029 0.000 0.752 79 L CB -1.054 41.019 42.059 0.024 0.000 0.906 79 L HN -0.003 nan 8.230 nan 0.000 0.436 80 Q N -0.306 119.513 119.800 0.031 0.000 2.224 80 Q HA -0.244 4.096 4.340 0.000 0.000 0.203 80 Q C 2.156 178.175 176.000 0.032 0.000 0.970 80 Q CA 1.083 56.907 55.803 0.035 0.000 0.865 80 Q CB -0.096 28.661 28.738 0.033 0.000 0.922 80 Q HN 0.503 nan 8.270 nan 0.000 0.445 81 Q N 1.253 121.069 119.800 0.026 0.000 2.079 81 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 81 Q C 1.837 177.851 176.000 0.025 0.000 0.974 81 Q CA 1.582 57.398 55.803 0.022 0.000 0.840 81 Q CB 0.096 28.844 28.738 0.016 0.000 0.898 81 Q HN 0.513 nan 8.270 nan 0.000 0.430 82 Q N -1.613 118.205 119.800 0.029 0.000 2.365 82 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 82 Q C 0.742 176.766 176.000 0.040 0.000 0.929 82 Q CA 0.635 56.457 55.803 0.032 0.000 0.948 82 Q CB 0.563 29.322 28.738 0.035 0.000 1.043 82 Q HN 0.463 nan 8.270 nan 0.000 0.505 83 G N 1.041 109.867 108.800 0.043 0.000 2.179 83 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 83 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 83 G C 0.035 174.974 174.900 0.066 0.000 0.990 83 G CA -0.075 45.054 45.100 0.049 0.000 0.646 83 G HN 0.378 nan 8.290 nan 0.000 0.517 84 I N 1.935 122.547 120.570 0.071 0.000 2.471 84 I HA 0.230 4.400 4.170 0.000 0.000 0.286 84 I C 0.541 176.702 176.117 0.074 0.000 1.079 84 I CA -0.343 61.008 61.300 0.086 0.000 1.398 84 I CB 0.766 38.819 38.000 0.088 0.000 1.403 84 I HN -0.132 nan 8.210 nan 0.000 0.530 85 K N 5.753 126.205 120.400 0.087 0.000 2.218 85 K HA 0.451 4.771 4.320 0.000 0.000 0.276 85 K C -0.672 175.969 176.600 0.068 0.000 1.022 85 K CA -0.501 55.838 56.287 0.086 0.000 0.946 85 K CB 1.894 34.466 32.500 0.120 0.000 1.000 85 K HN 0.286 nan 8.250 nan 0.000 0.468 86 V N 4.493 124.440 119.914 0.056 0.000 2.407 86 V HA 0.301 4.421 4.120 0.000 0.000 0.291 86 V C -0.385 175.732 176.094 0.039 0.000 1.018 86 V CA -0.942 61.377 62.300 0.032 0.000 0.842 86 V CB 1.304 33.138 31.823 0.020 0.000 0.996 86 V HN 0.490 nan 8.190 nan 0.000 0.426 87 L N 4.710 125.947 121.223 0.023 0.000 2.334 87 L HA 0.646 4.986 4.340 0.000 0.000 0.272 87 L C -0.477 176.393 176.870 0.001 0.000 1.020 87 L CA -0.429 54.432 54.840 0.034 0.000 0.812 87 L CB 1.769 43.872 42.059 0.073 0.000 1.264 87 L HN 0.595 nan 8.230 nan 0.000 0.439 88 L N 0.968 122.202 121.223 0.018 0.000 2.296 88 L HA 0.616 4.956 4.340 0.000 0.000 0.286 88 L C -0.137 176.736 176.870 0.004 0.000 1.023 88 L CA 0.364 55.219 54.840 0.025 0.000 0.812 88 L CB 1.646 43.751 42.059 0.076 0.000 1.223 88 L HN 0.557 nan 8.230 nan 0.000 0.421 89 S N 3.405 119.115 115.700 0.017 0.000 2.541 89 S HA 0.791 5.261 4.470 0.000 0.000 0.283 89 S C -0.855 173.756 174.600 0.018 0.000 1.196 89 S CA -0.570 57.665 58.200 0.058 0.000 1.062 89 S CB 1.038 64.338 63.200 0.167 0.000 1.009 89 S HN 0.474 nan 8.310 nan 0.000 0.502 90 V N 5.859 125.816 119.914 0.072 0.000 2.540 90 V HA 0.569 4.689 4.120 0.000 0.000 0.302 90 V C -0.317 175.976 176.094 0.332 0.000 1.035 90 V CA -0.667 61.750 62.300 0.196 0.000 0.873 90 V CB 1.365 33.403 31.823 0.358 0.000 0.992 90 V HN 0.788 nan 8.190 nan 0.000 0.428 91 L N 2.439 123.751 121.223 0.148 0.000 2.323 91 L HA 0.802 5.142 4.340 0.000 0.000 0.265 91 L C 0.968 177.782 176.870 -0.094 0.000 1.012 91 L CA -0.550 54.310 54.840 0.034 0.000 0.820 91 L CB 2.175 44.170 42.059 -0.106 0.000 1.334 91 L HN 0.827 nan 8.230 nan 0.000 0.427 92 G N -0.156 108.489 108.800 -0.257 0.000 2.664 92 G HA2 0.009 3.969 3.960 0.000 0.000 0.242 92 G HA3 0.009 3.969 3.960 0.000 0.000 0.242 92 G C -0.061 174.636 174.900 -0.337 0.000 1.225 92 G CA -0.114 44.733 45.100 -0.422 0.000 0.849 92 G HN 0.827 nan 8.290 nan 0.000 0.581 93 N N -0.967 117.480 118.700 -0.422 0.000 2.547 93 N HA 0.039 4.779 4.740 0.000 0.000 0.285 93 N C -0.192 175.055 175.510 -0.438 0.000 1.600 93 N CA -0.512 52.270 53.050 -0.447 0.000 0.872 93 N CB -0.034 38.314 38.487 -0.232 0.000 1.412 93 N HN 0.687 nan 8.380 nan 0.000 0.489 94 H N -0.664 118.328 119.070 -0.129 0.000 2.992 94 H HA -0.140 4.416 4.556 0.000 0.000 0.266 94 H C -0.162 175.072 175.328 -0.156 0.000 1.200 94 H CA 0.863 56.834 56.048 -0.127 0.000 1.135 94 H CB -1.573 28.134 29.762 -0.093 0.000 1.282 94 H HN 0.654 nan 8.280 nan 0.000 0.351 95 Q N -0.294 119.403 119.800 -0.172 0.000 2.155 95 Q HA 0.340 4.680 4.340 0.000 0.000 0.220 95 Q C 1.734 177.559 176.000 -0.292 0.000 0.819 95 Q CA 0.370 56.080 55.803 -0.154 0.000 1.032 95 Q CB 1.488 30.160 28.738 -0.110 0.000 1.151 95 Q HN 0.617 nan 8.270 nan 0.000 0.487 96 G N 1.700 110.270 108.800 -0.383 0.000 2.640 96 G HA2 -0.376 3.584 3.960 0.000 0.000 0.226 96 G HA3 -0.376 3.584 3.960 0.000 0.000 0.226 96 G C 0.457 174.964 174.900 -0.655 0.000 1.222 96 G CA -0.071 44.730 45.100 -0.498 0.000 0.729 96 G HN 0.553 nan 8.290 nan 0.000 0.516 97 A N 1.107 123.524 122.820 -0.672 0.000 2.454 97 A HA 0.701 5.021 4.320 0.000 0.000 0.260 97 A C 0.812 177.921 177.584 -0.792 0.000 1.106 97 A CA 1.460 53.105 52.037 -0.654 0.000 0.780 97 A CB 0.426 19.201 19.000 -0.376 0.000 1.044 97 A HN 2.085 nan 8.150 nan 0.000 0.498 98 G N 0.196 108.480 108.800 -0.860 0.000 2.708 98 G HA2 0.513 4.473 3.960 0.000 0.000 0.289 98 G HA3 0.513 4.473 3.960 0.000 0.000 0.289 98 G C -0.063 174.488 174.900 -0.582 0.000 1.416 98 G CA -0.631 43.898 45.100 -0.953 0.000 0.829 98 G HN 0.345 nan 8.290 nan 0.000 0.480 99 F N 0.603 120.500 119.950 -0.089 0.000 2.202 99 F HA 0.048 4.575 4.527 0.000 0.000 0.301 99 F C 2.610 178.511 175.800 0.169 0.000 1.082 99 F CA 1.285 59.346 58.000 0.102 0.000 1.313 99 F CB -0.259 38.719 39.000 -0.037 0.000 1.024 99 F HN 0.409 nan 8.300 nan 0.000 0.495 100 A N -0.766 122.184 122.820 0.217 0.000 2.532 100 A HA 0.183 4.503 4.320 0.000 0.000 0.273 100 A C 1.364 178.967 177.584 0.032 0.000 1.342 100 A CA -0.046 52.039 52.037 0.081 0.000 0.929 100 A CB -0.952 17.956 19.000 -0.153 0.000 1.051 100 A HN 0.453 nan 8.150 nan 0.000 0.521 101 N N -1.291 117.440 118.700 0.052 0.000 2.193 101 N HA 0.198 4.938 4.740 0.000 0.000 0.210 101 N C -0.831 174.590 175.510 -0.148 0.000 1.215 101 N CA -0.178 52.832 53.050 -0.067 0.000 0.901 101 N CB 0.394 38.805 38.487 -0.126 0.000 1.060 101 N HN 0.422 nan 8.380 nan 0.000 0.508 102 F N 1.861 121.841 119.950 0.050 0.000 2.578 102 F HA 0.109 4.636 4.527 0.000 0.000 0.376 102 F C -1.415 174.423 175.800 0.063 0.000 1.085 102 F CA -1.292 56.750 58.000 0.069 0.000 1.260 102 F CB 0.693 39.758 39.000 0.109 0.000 1.095 102 F HN 0.032 nan 8.300 nan 0.000 0.573 103 P HA 0.004 nan 4.420 nan 0.000 0.241 103 P C -0.610 176.776 177.300 0.143 0.000 1.191 103 P CA 0.553 63.735 63.100 0.136 0.000 0.771 103 P CB 0.312 32.077 31.700 0.107 0.000 0.929 104 S N -2.821 112.993 115.700 0.190 0.000 2.552 104 S HA 0.203 4.673 4.470 0.000 0.000 0.272 104 S C 0.738 175.378 174.600 0.067 0.000 1.150 104 S CA -0.731 57.538 58.200 0.116 0.000 0.849 104 S CB 1.384 64.627 63.200 0.072 0.000 1.113 104 S HN -0.199 nan 8.310 nan 0.000 0.458 105 Q N 0.715 120.410 119.800 -0.175 0.000 2.077 105 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 105 Q C 1.598 177.494 176.000 -0.175 0.000 0.989 105 Q CA 2.389 57.898 55.803 -0.491 0.000 0.853 105 Q CB -0.524 27.789 28.738 -0.708 0.000 0.907 105 Q HN 0.818 nan 8.270 nan 0.000 0.418 106 Q N -0.132 119.611 119.800 -0.094 0.000 2.135 106 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 106 Q C 1.869 177.871 176.000 0.004 0.000 0.981 106 Q CA 2.072 57.853 55.803 -0.036 0.000 0.856 106 Q CB -0.560 28.173 28.738 -0.008 0.000 0.902 106 Q HN 0.490 nan 8.270 nan 0.000 0.425 107 A N -0.295 122.559 122.820 0.056 0.000 1.897 107 A HA 0.018 4.338 4.320 0.000 0.000 0.215 107 A C 2.200 179.740 177.584 -0.074 0.000 1.181 107 A CA 1.535 53.656 52.037 0.141 0.000 0.620 107 A CB -0.899 18.295 19.000 0.323 0.000 0.821 107 A HN 0.394 nan 8.150 nan 0.000 0.443 108 A N 0.539 123.173 122.820 -0.310 0.000 1.902 108 A HA -0.099 4.221 4.320 0.000 0.000 0.217 108 A C 2.455 179.814 177.584 -0.375 0.000 1.181 108 A CA 2.289 53.791 52.037 -0.893 0.000 0.623 108 A CB -0.991 17.779 19.000 -0.383 0.000 0.818 108 A HN 0.912 nan 8.150 nan 0.000 0.443 109 S N 0.164 115.771 115.700 -0.155 0.000 2.447 109 S HA 0.090 4.560 4.470 0.000 0.000 0.233 109 S C 1.973 176.561 174.600 -0.019 0.000 1.006 109 S CA 1.106 59.267 58.200 -0.066 0.000 0.957 109 S CB -0.511 62.657 63.200 -0.053 0.000 0.773 109 S HN 0.819 nan 8.310 nan 0.000 0.507 110 A N 1.262 124.086 122.820 0.007 0.000 1.898 110 A HA 0.136 4.456 4.320 0.000 0.000 0.216 110 A C 1.884 179.543 177.584 0.124 0.000 1.181 110 A CA 1.130 53.211 52.037 0.073 0.000 0.620 110 A CB -0.947 18.124 19.000 0.117 0.000 0.819 110 A HN 0.517 nan 8.150 nan 0.000 0.442 111 F N 0.908 120.846 119.950 -0.019 0.000 2.234 111 F HA 0.029 4.556 4.527 0.000 0.000 0.299 111 F C 2.467 178.314 175.800 0.079 0.000 1.087 111 F CA 0.755 58.802 58.000 0.078 0.000 1.340 111 F CB -0.297 38.754 39.000 0.085 0.000 1.031 111 F HN 0.245 nan 8.300 nan 0.000 0.500 112 A N 0.175 123.033 122.820 0.064 0.000 1.902 112 A HA -0.240 4.080 4.320 0.000 0.000 0.217 112 A C 2.157 179.724 177.584 -0.029 0.000 1.181 112 A CA 1.976 54.032 52.037 0.030 0.000 0.623 112 A CB -0.745 18.268 19.000 0.022 0.000 0.818 112 A HN 0.388 nan 8.150 nan 0.000 0.443 113 K N 0.087 120.474 120.400 -0.021 0.000 2.026 113 K HA -0.162 4.158 4.320 0.000 0.000 0.208 113 K C 2.097 178.676 176.600 -0.035 0.000 1.048 113 K CA 2.029 58.304 56.287 -0.019 0.000 0.929 113 K CB -0.458 32.043 32.500 0.001 0.000 0.713 113 K HN 0.585 nan 8.250 nan 0.000 0.439 114 Q N 0.113 119.881 119.800 -0.054 0.000 2.135 114 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 114 Q C 2.178 178.129 176.000 -0.083 0.000 0.981 114 Q CA 1.739 57.510 55.803 -0.054 0.000 0.856 114 Q CB -0.212 28.480 28.738 -0.077 0.000 0.902 114 Q HN 0.329 nan 8.270 nan 0.000 0.425 115 L N 0.337 121.452 121.223 -0.178 0.000 2.005 115 L HA -0.182 4.158 4.340 0.000 0.000 0.207 115 L C 2.724 179.571 176.870 -0.037 0.000 1.072 115 L CA 1.431 56.196 54.840 -0.126 0.000 0.744 115 L CB -0.600 41.368 42.059 -0.152 0.000 0.895 115 L HN 0.271 nan 8.230 nan 0.000 0.433 116 S N -0.932 114.747 115.700 -0.035 0.000 2.368 116 S HA -0.206 4.264 4.470 0.000 0.000 0.225 116 S C 1.604 176.191 174.600 -0.022 0.000 1.030 116 S CA 1.387 59.574 58.200 -0.022 0.000 0.999 116 S CB -0.535 62.651 63.200 -0.022 0.000 0.844 116 S HN 0.349 nan 8.310 nan 0.000 0.459 117 D N 2.241 122.626 120.400 -0.025 0.000 2.218 117 D HA 0.120 4.760 4.640 0.000 0.000 0.204 117 D C 2.160 178.422 176.300 -0.063 0.000 0.976 117 D CA 1.228 55.202 54.000 -0.042 0.000 0.853 117 D CB -0.533 40.248 40.800 -0.032 0.000 0.939 117 D HN 0.567 nan 8.370 nan 0.000 0.481 118 A N 0.327 123.153 122.820 0.010 0.000 1.897 118 A HA -0.085 4.235 4.320 0.000 0.000 0.215 118 A C 2.472 180.097 177.584 0.068 0.000 1.181 118 A CA 0.803 52.887 52.037 0.079 0.000 0.620 118 A CB -0.640 18.546 19.000 0.310 0.000 0.821 118 A HN 0.127 nan 8.150 nan 0.000 0.443 119 V N -0.030 119.921 119.914 0.061 0.000 2.407 119 V HA -0.249 3.871 4.120 0.000 0.000 0.248 119 V C 3.009 179.105 176.094 0.004 0.000 1.055 119 V CA 1.914 64.247 62.300 0.054 0.000 1.049 119 V CB -1.060 30.781 31.823 0.031 0.000 0.662 119 V HN 0.615 nan 8.190 nan 0.000 0.455 120 A N -0.298 122.495 122.820 -0.044 0.000 1.873 120 A HA -0.229 4.091 4.320 0.000 0.000 0.215 120 A C 2.351 179.858 177.584 -0.129 0.000 1.186 120 A CA 2.028 54.023 52.037 -0.070 0.000 0.616 120 A CB -0.458 18.500 19.000 -0.069 0.000 0.823 120 A HN 0.495 nan 8.150 nan 0.000 0.442 121 K N -1.736 118.510 120.400 -0.257 0.000 2.097 121 K HA -0.143 4.177 4.320 0.000 0.000 0.205 121 K C 0.944 177.259 176.600 -0.476 0.000 1.050 121 K CA 1.498 57.515 56.287 -0.449 0.000 0.938 121 K CB -0.211 31.840 32.500 -0.748 0.000 0.718 121 K HN 0.535 nan 8.250 nan 0.000 0.442 122 Y N -0.057 120.215 120.300 -0.046 0.000 2.468 122 Y HA 0.280 4.830 4.550 0.000 0.000 0.268 122 Y C 1.015 176.898 175.900 -0.028 0.000 1.177 122 Y CA -0.074 57.997 58.100 -0.049 0.000 1.265 122 Y CB 0.402 38.820 38.460 -0.070 0.000 1.103 122 Y HN 0.263 nan 8.280 nan 0.000 0.522 123 G N 1.162 109.995 108.800 0.055 0.000 2.305 123 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 123 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 123 G C 0.183 175.117 174.900 0.057 0.000 1.036 123 G CA 0.301 45.426 45.100 0.041 0.000 0.887 123 G HN 0.336 nan 8.290 nan 0.000 0.505 124 L N -1.156 120.111 121.223 0.073 0.000 2.482 124 L HA 0.371 4.711 4.340 0.000 0.000 0.242 124 L C 1.085 177.986 176.870 0.052 0.000 1.210 124 L CA -0.472 54.408 54.840 0.067 0.000 0.819 124 L CB 0.257 42.366 42.059 0.082 0.000 1.203 124 L HN -0.002 nan 8.230 nan 0.000 0.495 125 D N -0.406 120.027 120.400 0.056 0.000 2.433 125 D HA 0.287 4.927 4.640 0.000 0.000 0.211 125 D C 0.467 176.806 176.300 0.065 0.000 1.114 125 D CA 0.380 54.416 54.000 0.059 0.000 0.837 125 D CB 1.491 42.335 40.800 0.072 0.000 0.984 125 D HN 0.706 nan 8.370 nan 0.000 0.505 126 G N -0.328 108.506 108.800 0.057 0.000 2.327 126 G HA2 0.293 4.253 3.960 0.000 0.000 0.291 126 G HA3 0.293 4.253 3.960 0.000 0.000 0.291 126 G C -1.884 173.031 174.900 0.025 0.000 1.290 126 G CA -0.591 44.539 45.100 0.049 0.000 0.857 126 G HN -0.040 nan 8.290 nan 0.000 0.520 127 V N 0.094 120.003 119.914 -0.010 0.000 2.914 127 V HA 0.743 4.863 4.120 0.000 0.000 0.314 127 V C -1.109 174.924 176.094 -0.102 0.000 1.084 127 V CA -0.399 61.834 62.300 -0.111 0.000 0.963 127 V CB 2.163 33.832 31.823 -0.256 0.000 1.025 127 V HN 0.997 nan 8.190 nan 0.000 0.432 128 D N 1.336 121.658 120.400 -0.131 0.000 2.787 128 D HA 0.523 5.163 4.640 0.000 0.000 0.246 128 D C -1.379 174.872 176.300 -0.081 0.000 1.150 128 D CA -0.242 53.789 54.000 0.052 0.000 0.864 128 D CB 1.328 42.318 40.800 0.317 0.000 1.481 128 D HN 0.267 nan 8.370 nan 0.000 0.509 129 F N 2.933 123.003 119.950 0.199 0.000 2.404 129 F HA 0.371 4.898 4.527 0.000 0.000 0.354 129 F C 0.554 176.475 175.800 0.201 0.000 1.122 129 F CA -0.821 57.185 58.000 0.010 0.000 1.080 129 F CB 1.239 40.175 39.000 -0.107 0.000 1.131 129 F HN 0.254 nan 8.300 nan 0.000 0.471 130 N N 2.830 121.792 118.700 0.438 0.000 2.623 130 N HA 0.067 4.807 4.740 0.000 0.000 0.256 130 N C -1.250 174.439 175.510 0.298 0.000 1.045 130 N CA -0.503 52.743 53.050 0.327 0.000 0.863 130 N CB 0.539 39.113 38.487 0.145 0.000 1.182 130 N HN 0.419 nan 8.380 nan 0.000 0.523 131 D N 2.429 122.969 120.400 0.234 0.000 2.545 131 D HA 0.140 4.780 4.640 0.000 0.000 0.227 131 D C -0.730 175.490 176.300 -0.134 0.000 1.150 131 D CA 0.444 54.535 54.000 0.151 0.000 1.046 131 D CB 0.039 40.919 40.800 0.133 0.000 1.098 131 D HN 0.458 nan 8.370 nan 0.000 0.502 132 Q N 1.256 120.861 119.800 -0.326 0.000 2.389 132 Q HA 0.256 4.596 4.340 0.000 0.000 0.277 132 Q C -0.138 175.442 176.000 -0.700 0.000 1.082 132 Q CA -1.038 54.365 55.803 -0.666 0.000 0.810 132 Q CB 2.126 30.186 28.738 -1.131 0.000 1.374 132 Q HN 0.452 nan 8.270 nan 0.000 0.422 133 Y N -1.346 118.852 120.300 -0.171 0.000 4.798 133 Y HA -0.360 4.190 4.550 0.000 0.000 0.237 133 Y C 1.236 176.884 175.900 -0.419 0.000 1.017 133 Y CA 0.096 58.042 58.100 -0.257 0.000 2.010 133 Y CB -1.911 36.344 38.460 -0.342 0.000 1.582 133 Y HN 0.787 nan 8.280 nan 0.000 0.621 134 A N 0.619 123.219 122.820 -0.366 0.000 1.930 134 A HA -0.117 4.203 4.320 0.000 0.000 0.217 134 A C 1.199 178.476 177.584 -0.512 0.000 1.175 134 A CA 1.568 53.242 52.037 -0.606 0.000 0.627 134 A CB -0.324 18.042 19.000 -1.057 0.000 0.815 134 A HN 0.585 nan 8.150 nan 0.000 0.443 135 E N -1.806 118.195 120.200 -0.330 0.000 2.287 135 E HA -0.212 4.138 4.350 0.000 0.000 0.229 135 E C -1.258 175.213 176.600 -0.216 0.000 1.194 135 E CA 0.250 56.549 56.400 -0.169 0.000 0.704 135 E CB -2.096 27.557 29.700 -0.079 0.000 1.216 135 E HN 0.715 nan 8.360 nan 0.000 0.381 136 Y N 0.322 120.514 120.300 -0.181 0.000 2.904 136 Y HA 0.003 4.553 4.550 0.000 0.000 0.336 136 Y C 1.951 177.750 175.900 -0.167 0.000 1.263 136 Y CA 1.790 59.766 58.100 -0.207 0.000 1.547 136 Y CB 0.403 38.750 38.460 -0.188 0.000 1.272 136 Y HN 0.426 nan 8.280 nan 0.000 0.596 137 G N 1.279 110.048 108.800 -0.053 0.000 2.313 137 G HA2 -0.289 3.671 3.960 0.000 0.000 0.215 137 G HA3 -0.289 3.671 3.960 0.000 0.000 0.215 137 G C 0.145 174.980 174.900 -0.108 0.000 1.023 137 G CA -0.283 44.777 45.100 -0.067 0.000 0.626 137 G HN 0.565 nan 8.290 nan 0.000 0.503 138 N N 1.309 119.926 118.700 -0.139 0.000 2.416 138 N HA 0.319 5.059 4.740 0.000 0.000 0.246 138 N C 0.949 176.350 175.510 -0.181 0.000 1.260 138 N CA 0.871 53.840 53.050 -0.134 0.000 0.897 138 N CB -0.135 38.268 38.487 -0.139 0.000 1.110 138 N HN 0.602 nan 8.380 nan 0.000 0.439 139 N N -0.035 118.608 118.700 -0.094 0.000 2.714 139 N HA -0.228 4.512 4.740 0.000 0.000 0.250 139 N C 0.441 175.935 175.510 -0.027 0.000 1.117 139 N CA 0.498 53.529 53.050 -0.031 0.000 0.719 139 N CB -1.127 37.374 38.487 0.024 0.000 1.081 139 N HN 0.890 nan 8.380 nan 0.000 0.557 140 G N -1.122 107.646 108.800 -0.054 0.000 2.155 140 G HA2 -0.369 3.591 3.960 0.000 0.000 0.257 140 G HA3 -0.369 3.591 3.960 0.000 0.000 0.257 140 G C 0.336 175.185 174.900 -0.085 0.000 0.983 140 G CA 0.812 45.892 45.100 -0.033 0.000 0.676 140 G HN 0.902 nan 8.290 nan 0.000 0.528 141 T N -1.474 112.954 114.554 -0.209 0.000 2.828 141 T HA 0.735 5.085 4.350 0.000 0.000 0.290 141 T C 0.801 175.422 174.700 -0.132 0.000 1.019 141 T CA 0.450 62.395 62.100 -0.258 0.000 1.031 141 T CB 1.923 70.495 68.868 -0.493 0.000 1.001 141 T HN 1.711 nan 8.240 nan 0.000 0.531 142 A N 1.778 124.536 122.820 -0.102 0.000 2.304 142 A HA 0.501 4.821 4.320 0.000 0.000 0.271 142 A C 0.649 178.205 177.584 -0.046 0.000 1.091 142 A CA -0.786 51.214 52.037 -0.061 0.000 0.812 142 A CB 0.126 19.097 19.000 -0.049 0.000 1.056 142 A HN 0.836 nan 8.150 nan 0.000 0.489 143 Q N -0.137 119.624 119.800 -0.065 0.000 2.407 143 Q HA 0.281 4.621 4.340 0.000 0.000 0.214 143 Q C -2.272 173.600 176.000 -0.214 0.000 1.043 143 Q CA -1.799 53.937 55.803 -0.113 0.000 0.983 143 Q CB -0.619 28.052 28.738 -0.112 0.000 1.211 143 Q HN 0.401 nan 8.270 nan 0.000 0.564 144 P HA -0.049 nan 4.420 nan 0.000 0.264 144 P C -0.642 176.515 177.300 -0.239 0.000 1.193 144 P CA 0.256 63.069 63.100 -0.478 0.000 0.763 144 P CB 0.347 31.646 31.700 -0.668 0.000 0.810 145 N N 1.127 119.724 118.700 -0.172 0.000 2.471 145 N HA 0.227 4.967 4.740 0.000 0.000 0.288 145 N C 0.235 175.669 175.510 -0.127 0.000 1.220 145 N CA -0.526 52.449 53.050 -0.125 0.000 0.893 145 N CB 0.469 38.897 38.487 -0.098 0.000 1.256 145 N HN 0.083 nan 8.380 nan 0.000 0.534 146 D N -0.625 119.699 120.400 -0.127 0.000 2.123 146 D HA -0.128 4.512 4.640 0.000 0.000 0.200 146 D C 1.524 177.669 176.300 -0.260 0.000 0.976 146 D CA 1.851 55.788 54.000 -0.105 0.000 0.831 146 D CB -0.278 40.528 40.800 0.010 0.000 0.974 146 D HN 0.684 nan 8.370 nan 0.000 0.469 147 S N -0.074 115.245 115.700 -0.635 0.000 2.395 147 S HA -0.073 4.397 4.470 0.000 0.000 0.225 147 S C 2.085 176.263 174.600 -0.703 0.000 1.027 147 S CA 0.976 58.459 58.200 -1.196 0.000 0.965 147 S CB -0.039 62.188 63.200 -1.622 0.000 0.812 147 S HN 0.057 nan 8.310 nan 0.000 0.482 148 S N 1.324 116.865 115.700 -0.265 0.000 2.401 148 S HA -0.210 4.260 4.470 0.000 0.000 0.236 148 S C 1.484 176.188 174.600 0.173 0.000 1.058 148 S CA 1.859 60.104 58.200 0.075 0.000 1.151 148 S CB -0.841 62.469 63.200 0.183 0.000 1.049 148 S HN 0.549 nan 8.310 nan 0.000 0.432 149 F N 1.821 121.758 119.950 -0.021 0.000 2.171 149 F HA -0.018 4.509 4.527 0.000 0.000 0.300 149 F C 2.299 178.061 175.800 -0.064 0.000 1.090 149 F CA 0.967 58.957 58.000 -0.016 0.000 1.293 149 F CB -0.961 38.030 39.000 -0.014 0.000 1.013 149 F HN 0.074 nan 8.300 nan 0.000 0.486 150 V N -0.045 119.812 119.914 -0.093 0.000 2.287 150 V HA -0.342 3.779 4.120 0.000 0.000 0.248 150 V C 2.587 178.609 176.094 -0.120 0.000 1.053 150 V CA 2.239 64.438 62.300 -0.168 0.000 1.027 150 V CB -0.852 30.934 31.823 -0.061 0.000 0.646 150 V HN 0.322 nan 8.190 nan 0.000 0.447 151 H N -0.767 118.280 119.070 -0.038 0.000 2.319 151 H HA -0.146 4.410 4.556 0.000 0.000 0.299 151 H C 2.078 177.343 175.328 -0.105 0.000 1.092 151 H CA 2.009 58.029 56.048 -0.048 0.000 1.302 151 H CB -0.650 29.095 29.762 -0.028 0.000 1.373 151 H HN 0.346 nan 8.280 nan 0.000 0.497 152 L N 0.475 121.702 121.223 0.007 0.000 1.989 152 L HA -0.131 4.209 4.340 0.000 0.000 0.211 152 L C 2.379 179.175 176.870 -0.123 0.000 1.071 152 L CA 1.301 56.108 54.840 -0.056 0.000 0.749 152 L CB -0.853 41.224 42.059 0.030 0.000 0.890 152 L HN 0.024 nan 8.230 nan 0.000 0.431 153 V N -0.583 119.117 119.914 -0.356 0.000 2.261 153 V HA -0.293 3.827 4.120 0.000 0.000 0.246 153 V C 2.492 178.419 176.094 -0.279 0.000 1.047 153 V CA 2.201 64.237 62.300 -0.441 0.000 1.015 153 V CB -1.198 30.111 31.823 -0.858 0.000 0.642 153 V HN 0.565 nan 8.190 nan 0.000 0.446 154 T N 0.656 115.074 114.554 -0.226 0.000 2.624 154 T HA -0.299 4.051 4.350 0.000 0.000 0.268 154 T C 2.023 176.668 174.700 -0.091 0.000 1.041 154 T CA 2.156 64.176 62.100 -0.133 0.000 1.159 154 T CB -0.541 68.299 68.868 -0.047 0.000 0.863 154 T HN 0.596 nan 8.240 nan 0.000 0.434 155 A N 0.883 123.667 122.820 -0.061 0.000 1.873 155 A HA 0.024 4.344 4.320 0.000 0.000 0.215 155 A C 2.268 179.829 177.584 -0.039 0.000 1.186 155 A CA 1.378 53.389 52.037 -0.042 0.000 0.616 155 A CB -0.827 18.154 19.000 -0.033 0.000 0.823 155 A HN 0.407 nan 8.150 nan 0.000 0.442 156 L N -0.043 121.164 121.223 -0.028 0.000 2.042 156 L HA -0.138 4.202 4.340 0.000 0.000 0.210 156 L C 2.425 179.272 176.870 -0.037 0.000 1.076 156 L CA 2.584 57.421 54.840 -0.005 0.000 0.749 156 L CB -0.647 41.453 42.059 0.068 0.000 0.893 156 L HN 0.440 nan 8.230 nan 0.000 0.432 157 R N -0.040 120.413 120.500 -0.079 0.000 2.105 157 R HA -0.103 4.237 4.340 0.000 0.000 0.239 157 R C 2.105 178.362 176.300 -0.070 0.000 1.135 157 R CA 1.653 57.695 56.100 -0.097 0.000 0.967 157 R CB -0.708 29.496 30.300 -0.160 0.000 0.861 157 R HN 0.490 nan 8.270 nan 0.000 0.442 158 A N 0.228 123.010 122.820 -0.062 0.000 1.930 158 A HA -0.123 4.197 4.320 0.000 0.000 0.217 158 A C 1.848 179.410 177.584 -0.037 0.000 1.175 158 A CA 1.619 53.627 52.037 -0.047 0.000 0.627 158 A CB -0.648 18.326 19.000 -0.042 0.000 0.815 158 A HN 0.600 nan 8.150 nan 0.000 0.443 159 N N -0.362 118.317 118.700 -0.033 0.000 2.084 159 N HA -0.067 4.673 4.740 0.000 0.000 0.190 159 N C 0.592 176.086 175.510 -0.025 0.000 1.030 159 N CA 1.472 54.506 53.050 -0.027 0.000 0.849 159 N CB -0.165 38.308 38.487 -0.023 0.000 1.012 159 N HN 0.653 nan 8.380 nan 0.000 0.423 160 M N -0.895 118.689 119.600 -0.027 0.000 1.998 160 M HA 0.432 4.912 4.480 0.000 0.000 0.289 160 M C -2.742 173.541 176.300 -0.028 0.000 0.886 160 M CA -1.828 53.458 55.300 -0.023 0.000 0.853 160 M CB 2.066 34.656 32.600 -0.017 0.000 1.462 160 M HN -0.260 nan 8.290 nan 0.000 0.375 161 P HA -0.103 nan 4.420 nan 0.000 0.222 161 P C 0.386 177.669 177.300 -0.028 0.000 1.153 161 P CA 1.224 64.304 63.100 -0.034 0.000 0.798 161 P CB 0.089 31.770 31.700 -0.030 0.000 0.796 162 D N -2.218 118.171 120.400 -0.018 0.000 2.388 162 D HA 0.102 4.742 4.640 0.000 0.000 0.221 162 D C 0.400 176.699 176.300 -0.001 0.000 1.133 162 D CA 0.140 54.134 54.000 -0.010 0.000 0.831 162 D CB 0.149 40.946 40.800 -0.005 0.000 0.962 162 D HN -0.023 nan 8.370 nan 0.000 0.502 163 K N 0.090 120.488 120.400 -0.004 0.000 2.306 163 K HA 0.556 4.876 4.320 0.000 0.000 0.236 163 K C -0.221 176.385 176.600 0.011 0.000 1.013 163 K CA -0.901 55.392 56.287 0.011 0.000 0.857 163 K CB 1.968 34.474 32.500 0.010 0.000 1.214 163 K HN -0.067 nan 8.250 nan 0.000 0.449 164 I N 2.274 122.869 120.570 0.042 0.000 2.428 164 I HA 0.307 4.477 4.170 0.000 0.000 0.289 164 I C -0.232 175.924 176.117 0.066 0.000 1.019 164 I CA -0.210 61.126 61.300 0.060 0.000 1.351 164 I CB 0.524 38.617 38.000 0.155 0.000 1.412 164 I HN 0.252 nan 8.210 nan 0.000 0.513 165 I N 5.697 126.310 120.570 0.071 0.000 2.500 165 I HA 0.295 4.465 4.170 0.000 0.000 0.286 165 I C -0.360 175.920 176.117 0.272 0.000 1.063 165 I CA -0.163 61.222 61.300 0.141 0.000 1.062 165 I CB 1.795 39.848 38.000 0.089 0.000 1.223 165 I HN 0.603 nan 8.210 nan 0.000 0.435 166 S N 6.987 122.850 115.700 0.272 0.000 2.704 166 S HA 0.957 5.427 4.470 0.000 0.000 0.296 166 S C -0.742 173.932 174.600 0.123 0.000 1.138 166 S CA -0.846 57.414 58.200 0.100 0.000 0.875 166 S CB 2.639 65.804 63.200 -0.059 0.000 1.151 166 S HN 0.655 nan 8.310 nan 0.000 0.500 167 L N -2.190 118.891 121.223 -0.238 0.000 2.540 167 L HA 0.690 5.030 4.340 0.000 0.000 0.256 167 L C -1.968 174.793 176.870 -0.183 0.000 1.001 167 L CA -1.307 53.505 54.840 -0.046 0.000 0.843 167 L CB 1.164 43.111 42.059 -0.187 0.000 1.436 167 L HN 0.741 nan 8.230 nan 0.000 0.410 168 Y N 1.210 121.557 120.300 0.079 0.000 2.316 168 Y HA 0.189 4.739 4.550 0.000 0.000 0.331 168 Y C 1.015 176.859 175.900 -0.092 0.000 1.083 168 Y CA 0.290 58.448 58.100 0.097 0.000 1.206 168 Y CB 1.073 39.571 38.460 0.062 0.000 1.195 168 Y HN 0.679 nan 8.280 nan 0.000 0.497 169 N N 6.059 124.755 118.700 -0.006 0.000 2.744 169 N HA 0.145 4.885 4.740 0.000 0.000 0.290 169 N C -1.060 174.415 175.510 -0.059 0.000 1.206 169 N CA 0.261 53.266 53.050 -0.074 0.000 1.119 169 N CB -0.266 38.161 38.487 -0.100 0.000 1.449 169 N HN 0.626 nan 8.380 nan 0.000 0.514 170 I N 0.510 121.050 120.570 -0.050 0.000 2.947 170 I HA 0.388 4.558 4.170 0.000 0.000 0.301 170 I C -0.116 175.954 176.117 -0.077 0.000 1.453 170 I CA -0.147 61.108 61.300 -0.075 0.000 0.984 170 I CB 1.805 39.710 38.000 -0.158 0.000 1.333 170 I HN 0.544 nan 8.210 nan 0.000 0.475 171 G N 5.240 113.999 108.800 -0.068 0.000 2.828 171 G HA2 -0.169 3.791 3.960 0.000 0.000 0.463 171 G HA3 -0.169 3.791 3.960 0.000 0.000 0.463 171 G C -2.598 172.247 174.900 -0.092 0.000 1.394 171 G CA -0.250 44.812 45.100 -0.064 0.000 0.862 171 G HN 0.500 nan 8.290 nan 0.000 0.540 172 P HA -0.106 nan 4.420 nan 0.000 0.215 172 P C 2.428 179.608 177.300 -0.199 0.000 1.163 172 P CA 3.282 66.262 63.100 -0.201 0.000 0.894 172 P CB -0.177 31.286 31.700 -0.395 0.000 0.791 173 A N -0.005 122.651 122.820 -0.272 0.000 1.927 173 A HA -0.244 4.076 4.320 0.000 0.000 0.220 173 A C 2.340 179.744 177.584 -0.301 0.000 1.185 173 A CA 2.505 54.234 52.037 -0.512 0.000 0.639 173 A CB -1.737 16.541 19.000 -1.204 0.000 0.820 173 A HN 0.221 nan 8.150 nan 0.000 0.451 174 A N -0.138 122.555 122.820 -0.213 0.000 2.024 174 A HA -0.044 4.276 4.320 0.000 0.000 0.220 174 A C 2.072 179.645 177.584 -0.018 0.000 1.164 174 A CA 2.045 54.032 52.037 -0.084 0.000 0.643 174 A CB -0.665 18.282 19.000 -0.089 0.000 0.806 174 A HN 1.021 nan 8.150 nan 0.000 0.451 175 S N -1.807 113.875 115.700 -0.030 0.000 2.575 175 S HA 0.370 4.841 4.470 0.000 0.000 0.237 175 S C 0.555 175.167 174.600 0.020 0.000 0.975 175 S CA -0.487 57.710 58.200 -0.005 0.000 0.960 175 S CB 0.133 63.318 63.200 -0.026 0.000 0.822 175 S HN 0.494 nan 8.310 nan 0.000 0.472 176 R N 0.910 121.446 120.500 0.061 0.000 2.795 176 R HA 0.423 4.763 4.340 0.000 0.000 0.320 176 R C -0.003 176.422 176.300 0.209 0.000 1.223 176 R CA -0.051 56.108 56.100 0.098 0.000 1.305 176 R CB 0.188 30.519 30.300 0.051 0.000 1.318 176 R HN 0.305 nan 8.270 nan 0.000 0.636 177 L N -0.779 120.556 121.223 0.186 0.000 2.567 177 L HA 0.212 4.552 4.340 0.000 0.000 0.225 177 L C 0.724 177.660 176.870 0.110 0.000 1.119 177 L CA 0.497 55.456 54.840 0.197 0.000 0.871 177 L CB 0.511 42.692 42.059 0.203 0.000 1.036 177 L HN 0.063 nan 8.230 nan 0.000 0.459 178 S N -0.507 115.252 115.700 0.099 0.000 2.532 178 S HA 0.561 5.031 4.470 0.000 0.000 0.299 178 S C -1.629 173.046 174.600 0.125 0.000 1.105 178 S CA -0.344 57.900 58.200 0.074 0.000 1.018 178 S CB 1.209 64.434 63.200 0.042 0.000 1.021 178 S HN 0.138 nan 8.310 nan 0.000 0.483 179 Y N 3.677 123.956 120.300 -0.034 0.000 2.348 179 Y HA 0.503 5.053 4.550 0.000 0.000 0.321 179 Y C 0.087 175.973 175.900 -0.024 0.000 1.163 179 Y CA 0.496 58.569 58.100 -0.044 0.000 1.070 179 Y CB 0.754 39.149 38.460 -0.107 0.000 1.250 179 Y HN 1.173 nan 8.280 nan 0.000 0.425 180 G N 3.010 111.345 108.800 -0.775 0.000 2.598 180 G HA2 -0.175 3.785 3.960 0.000 0.000 0.244 180 G HA3 -0.175 3.785 3.960 0.000 0.000 0.244 180 G C 0.864 175.628 174.900 -0.227 0.000 1.302 180 G CA -0.069 44.714 45.100 -0.528 0.000 0.903 180 G HN 1.695 nan 8.290 nan 0.000 0.575 181 G N -0.977 107.738 108.800 -0.142 0.000 2.848 181 G HA2 0.416 4.376 3.960 0.000 0.000 0.208 181 G HA3 0.416 4.376 3.960 0.000 0.000 0.208 181 G C 0.427 175.292 174.900 -0.058 0.000 1.152 181 G CA 1.316 46.366 45.100 -0.083 0.000 0.789 181 G HN 1.303 nan 8.290 nan 0.000 0.531 182 V N 0.897 120.778 119.914 -0.055 0.000 2.384 182 V HA 0.306 4.426 4.120 0.000 0.000 0.287 182 V C -1.016 175.067 176.094 -0.019 0.000 1.020 182 V CA -1.192 61.090 62.300 -0.031 0.000 0.850 182 V CB 1.942 33.755 31.823 -0.015 0.000 0.987 182 V HN 0.126 nan 8.190 nan 0.000 0.436 183 D N 3.745 124.133 120.400 -0.020 0.000 2.349 183 D HA 0.255 4.895 4.640 0.000 0.000 0.232 183 D C 0.645 176.931 176.300 -0.024 0.000 1.071 183 D CA -0.368 53.631 54.000 -0.002 0.000 0.832 183 D CB 2.254 43.058 40.800 0.007 0.000 1.086 183 D HN 0.417 nan 8.370 nan 0.000 0.504 184 V N 1.610 121.503 119.914 -0.035 0.000 3.633 184 V HA 0.044 4.164 4.120 0.000 0.000 0.283 184 V C 1.739 177.781 176.094 -0.086 0.000 1.305 184 V CA 0.153 62.367 62.300 -0.143 0.000 1.153 184 V CB -0.288 31.354 31.823 -0.302 0.000 0.950 184 V HN 0.337 nan 8.190 nan 0.000 0.432 185 S N 2.722 118.486 115.700 0.105 0.000 2.365 185 S HA -0.252 4.218 4.470 0.000 0.000 0.225 185 S C 1.650 176.353 174.600 0.173 0.000 1.039 185 S CA 2.147 60.500 58.200 0.255 0.000 1.033 185 S CB -0.573 62.712 63.200 0.141 0.000 0.887 185 S HN 0.950 nan 8.310 nan 0.000 0.447 186 D N 1.003 121.423 120.400 0.034 0.000 2.392 186 D HA -0.084 4.556 4.640 0.000 0.000 0.228 186 D C 1.053 177.310 176.300 -0.071 0.000 1.003 186 D CA 0.610 54.604 54.000 -0.011 0.000 0.917 186 D CB -0.136 40.648 40.800 -0.026 0.000 0.890 186 D HN 0.398 nan 8.370 nan 0.000 0.532 187 K N -0.442 119.859 120.400 -0.166 0.000 2.367 187 K HA 0.148 4.468 4.320 0.000 0.000 0.194 187 K C 0.118 176.529 176.600 -0.315 0.000 1.027 187 K CA -0.087 56.032 56.287 -0.281 0.000 1.075 187 K CB 0.404 32.659 32.500 -0.408 0.000 0.845 187 K HN 0.061 nan 8.250 nan 0.000 0.529 188 F N 0.418 120.309 119.950 -0.098 0.000 2.397 188 F HA 0.099 4.626 4.527 0.000 0.000 0.331 188 F C 1.087 176.772 175.800 -0.191 0.000 1.090 188 F CA -0.683 57.247 58.000 -0.116 0.000 1.065 188 F CB 1.360 40.300 39.000 -0.099 0.000 1.184 188 F HN -0.147 nan 8.300 nan 0.000 0.499 189 D N 0.247 120.600 120.400 -0.079 0.000 2.259 189 D HA 0.047 4.687 4.640 0.000 0.000 0.216 189 D C -0.870 174.989 176.300 -0.735 0.000 0.961 189 D CA 1.434 55.162 54.000 -0.453 0.000 0.878 189 D CB 0.233 40.675 40.800 -0.596 0.000 1.009 189 D HN 0.356 nan 8.370 nan 0.000 0.490 190 Y N -1.244 118.962 120.300 -0.157 0.000 2.625 190 Y HA 0.684 5.234 4.550 0.000 0.000 0.338 190 Y C -0.783 174.707 175.900 -0.683 0.000 1.123 190 Y CA -1.674 56.195 58.100 -0.386 0.000 1.046 190 Y CB 1.961 40.078 38.460 -0.572 0.000 1.299 190 Y HN -0.231 nan 8.280 nan 0.000 0.464 191 A N 0.948 123.453 122.820 -0.526 0.000 2.455 191 A HA 0.841 5.161 4.320 0.000 0.000 0.300 191 A C -2.257 175.007 177.584 -0.533 0.000 1.040 191 A CA -0.758 50.880 52.037 -0.664 0.000 0.697 191 A CB 0.727 19.503 19.000 -0.374 0.000 1.265 191 A HN 0.730 nan 8.150 nan 0.000 0.407 192 W N 0.535 121.700 121.300 -0.225 0.000 2.962 192 W HA 0.661 5.321 4.660 0.000 0.000 0.341 192 W C -0.291 176.036 176.519 -0.321 0.000 1.155 192 W CA -1.369 55.797 57.345 -0.299 0.000 1.165 192 W CB 0.658 29.880 29.460 -0.397 0.000 1.435 192 W HN 0.650 nan 8.180 nan 0.000 0.546 193 N N 2.846 121.509 118.700 -0.061 0.000 2.483 193 N HA 0.177 4.917 4.740 0.000 0.000 0.264 193 N C -1.271 174.113 175.510 -0.209 0.000 1.197 193 N CA -1.696 51.261 53.050 -0.156 0.000 0.927 193 N CB 1.167 39.533 38.487 -0.200 0.000 1.065 193 N HN 0.237 nan 8.380 nan 0.000 0.461 194 P HA 0.024 nan 4.420 nan 0.000 0.245 194 P C -0.738 175.860 177.300 -1.171 0.000 1.203 194 P CA 0.543 63.269 63.100 -0.624 0.000 0.792 194 P CB 0.044 31.322 31.700 -0.703 0.000 0.997 195 Y N 0.200 120.244 120.300 -0.427 0.000 2.518 195 Y HA 0.289 4.839 4.550 0.000 0.000 0.344 195 Y C 0.748 176.471 175.900 -0.294 0.000 0.982 195 Y CA -1.312 56.548 58.100 -0.400 0.000 1.234 195 Y CB -0.311 38.031 38.460 -0.198 0.000 1.114 195 Y HN -0.142 nan 8.280 nan 0.000 0.515 196 Y N 1.176 121.461 120.300 -0.025 0.000 2.610 196 Y HA 0.245 4.795 4.550 0.000 0.000 0.332 196 Y C 1.489 177.402 175.900 0.021 0.000 1.201 196 Y CA 0.532 58.603 58.100 -0.049 0.000 1.465 196 Y CB 0.579 38.989 38.460 -0.083 0.000 1.283 196 Y HN 0.941 nan 8.280 nan 0.000 0.563 197 G N 1.303 110.211 108.800 0.179 0.000 2.157 197 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 197 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 197 G C -0.004 174.971 174.900 0.125 0.000 0.979 197 G CA 0.184 45.365 45.100 0.134 0.000 0.650 197 G HN 0.979 nan 8.290 nan 0.000 0.529 198 T N -3.595 111.036 114.554 0.128 0.000 2.864 198 T HA 0.645 4.995 4.350 0.000 0.000 0.289 198 T C -0.923 173.886 174.700 0.183 0.000 1.082 198 T CA -0.504 61.682 62.100 0.143 0.000 1.009 198 T CB 2.591 71.526 68.868 0.110 0.000 1.234 198 T HN 1.018 nan 8.240 nan 0.000 0.526 199 W N 2.129 123.435 121.300 0.010 0.000 2.424 199 W HA 0.529 5.189 4.660 0.000 0.000 0.318 199 W C -1.497 175.009 176.519 -0.022 0.000 1.016 199 W CA -0.628 56.708 57.345 -0.015 0.000 1.268 199 W CB 1.148 30.598 29.460 -0.016 0.000 1.297 199 W HN 0.901 nan 8.180 nan 0.000 0.428 200 Q N 5.817 125.357 119.800 -0.432 0.000 2.350 200 Q HA 0.187 4.527 4.340 0.000 0.000 0.255 200 Q C -1.457 174.250 176.000 -0.488 0.000 0.951 200 Q CA -0.289 55.331 55.803 -0.305 0.000 0.751 200 Q CB 2.335 31.034 28.738 -0.065 0.000 1.296 200 Q HN 0.304 nan 8.270 nan 0.000 0.453 201 V N 6.145 125.754 119.914 -0.509 0.000 2.458 201 V HA 0.098 4.218 4.120 0.000 0.000 0.287 201 V C -2.035 173.929 176.094 -0.216 0.000 1.009 201 V CA -0.670 61.359 62.300 -0.451 0.000 1.091 201 V CB 0.485 32.157 31.823 -0.250 0.000 0.960 201 V HN 0.665 nan 8.190 nan 0.000 0.476 202 P HA 0.106 nan 4.420 nan 0.000 0.266 202 P C 0.632 177.897 177.300 -0.059 0.000 1.215 202 P CA 0.157 63.187 63.100 -0.116 0.000 0.763 202 P CB 0.571 32.191 31.700 -0.135 0.000 0.806 203 G N 4.112 112.888 108.800 -0.040 0.000 3.353 203 G HA2 0.255 4.215 3.960 0.000 0.000 0.247 203 G HA3 0.255 4.215 3.960 0.000 0.000 0.247 203 G C 0.002 174.896 174.900 -0.010 0.000 1.025 203 G CA 0.017 45.109 45.100 -0.012 0.000 1.863 203 G HN 0.551 nan 8.290 nan 0.000 0.635 204 I N -0.563 119.998 120.570 -0.016 0.000 2.608 204 I HA 0.667 4.837 4.170 0.000 0.000 0.295 204 I C 0.413 176.538 176.117 0.012 0.000 1.049 204 I CA -1.510 59.784 61.300 -0.011 0.000 1.063 204 I CB 2.138 40.102 38.000 -0.060 0.000 1.248 204 I HN 0.052 nan 8.210 nan 0.000 0.424 205 A N 8.313 131.151 122.820 0.029 0.000 3.065 205 A HA 0.395 4.715 4.320 0.000 0.000 0.262 205 A C -0.465 177.139 177.584 0.033 0.000 1.901 205 A CA 0.171 52.228 52.037 0.033 0.000 1.475 205 A CB -1.173 17.847 19.000 0.034 0.000 0.984 205 A HN 0.614 nan 8.150 nan 0.000 0.618 206 L N 0.747 121.988 121.223 0.029 0.000 2.370 206 L HA 0.436 4.776 4.340 0.000 0.000 0.266 206 L C -2.356 174.533 176.870 0.032 0.000 1.002 206 L CA -2.387 52.468 54.840 0.025 0.000 0.818 206 L CB 2.452 44.519 42.059 0.013 0.000 1.325 206 L HN 0.187 nan 8.230 nan 0.000 0.418 207 P HA 0.073 nan 4.420 nan 0.000 0.268 207 P C 0.041 177.355 177.300 0.023 0.000 1.208 207 P CA -0.167 62.939 63.100 0.011 0.000 0.777 207 P CB 0.599 32.303 31.700 0.007 0.000 0.875 208 K N 1.481 121.849 120.400 -0.053 0.000 2.211 208 K HA -0.161 4.159 4.320 0.000 0.000 0.204 208 K C 1.789 178.383 176.600 -0.010 0.000 1.047 208 K CA 1.608 57.787 56.287 -0.180 0.000 0.935 208 K CB -0.450 31.679 32.500 -0.619 0.000 0.728 208 K HN 0.457 nan 8.250 nan 0.000 0.452 209 A N 1.775 124.609 122.820 0.024 0.000 2.067 209 A HA -0.166 4.154 4.320 0.000 0.000 0.219 209 A C 1.613 179.319 177.584 0.202 0.000 1.158 209 A CA 1.133 53.234 52.037 0.106 0.000 0.661 209 A CB -0.169 18.880 19.000 0.082 0.000 0.801 209 A HN 0.438 nan 8.150 nan 0.000 0.452 210 Q N -0.697 119.215 119.800 0.187 0.000 2.157 210 Q HA 0.506 4.846 4.340 0.000 0.000 0.229 210 Q C -0.662 175.482 176.000 0.241 0.000 0.827 210 Q CA -0.115 55.854 55.803 0.277 0.000 1.055 210 Q CB 0.059 28.852 28.738 0.092 0.000 1.157 210 Q HN 0.479 nan 8.270 nan 0.000 0.482 211 L N 0.920 122.285 121.223 0.237 0.000 2.365 211 L HA 0.490 4.830 4.340 0.000 0.000 0.273 211 L C -0.577 176.406 176.870 0.189 0.000 1.000 211 L CA -0.829 54.116 54.840 0.174 0.000 0.819 211 L CB 2.354 44.550 42.059 0.227 0.000 1.284 211 L HN 0.000 nan 8.230 nan 0.000 0.418 212 S N 3.118 118.861 115.700 0.071 0.000 2.622 212 S HA 0.419 4.889 4.470 0.000 0.000 0.283 212 S C -2.098 172.356 174.600 -0.244 0.000 1.197 212 S CA -1.377 56.833 58.200 0.016 0.000 1.146 212 S CB 1.113 64.419 63.200 0.177 0.000 1.007 212 S HN 0.325 nan 8.310 nan 0.000 0.478 213 P HA 0.141 nan 4.420 nan 0.000 0.222 213 P C -0.056 176.734 177.300 -0.851 0.000 1.153 213 P CA 0.445 62.889 63.100 -1.092 0.000 0.798 213 P CB 0.198 30.530 31.700 -2.279 0.000 0.796 214 A N -0.041 122.487 122.820 -0.487 0.000 2.309 214 A HA 0.667 4.987 4.320 0.000 0.000 0.298 214 A C -0.147 177.312 177.584 -0.208 0.000 1.165 214 A CA -0.176 51.805 52.037 -0.094 0.000 0.821 214 A CB 0.272 19.415 19.000 0.238 0.000 1.102 214 A HN 0.127 nan 8.150 nan 0.000 0.500 215 A N 1.746 124.481 122.820 -0.141 0.000 2.408 215 A HA 0.661 4.981 4.320 0.000 0.000 0.295 215 A C -0.524 177.064 177.584 0.005 0.000 1.040 215 A CA -0.014 51.953 52.037 -0.116 0.000 0.707 215 A CB 1.074 20.025 19.000 -0.083 0.000 1.235 215 A HN 2.266 nan 8.150 nan 0.000 0.418 216 V N -0.286 119.580 119.914 -0.081 0.000 2.962 216 V HA 0.838 4.958 4.120 0.000 0.000 0.313 216 V C -0.579 175.456 176.094 -0.099 0.000 1.099 216 V CA -0.724 61.561 62.300 -0.024 0.000 0.971 216 V CB 1.829 33.622 31.823 -0.049 0.000 1.028 216 V HN 0.953 nan 8.190 nan 0.000 0.430 217 E N 3.346 123.508 120.200 -0.063 0.000 2.114 217 E HA 0.439 4.789 4.350 0.000 0.000 0.266 217 E C -0.705 175.863 176.600 -0.054 0.000 0.896 217 E CA -0.893 55.432 56.400 -0.124 0.000 0.750 217 E CB 1.308 30.958 29.700 -0.084 0.000 1.121 217 E HN 0.734 nan 8.360 nan 0.000 0.413 218 I N 4.473 124.999 120.570 -0.073 0.000 2.662 218 I HA 0.066 4.236 4.170 0.000 0.000 0.285 218 I C 1.456 177.554 176.117 -0.031 0.000 1.161 218 I CA 1.375 62.665 61.300 -0.017 0.000 1.415 218 I CB 0.047 38.044 38.000 -0.005 0.000 1.385 218 I HN 1.027 nan 8.210 nan 0.000 0.552 219 G N 6.296 115.098 108.800 0.004 0.000 2.194 219 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 219 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 219 G C 1.223 176.126 174.900 0.006 0.000 0.987 219 G CA 0.095 45.195 45.100 0.001 0.000 0.635 219 G HN 0.573 nan 8.290 nan 0.000 0.520 220 R N -0.071 120.435 120.500 0.011 0.000 2.302 220 R HA 0.160 4.500 4.340 0.000 0.000 0.187 220 R C 1.236 177.562 176.300 0.043 0.000 0.904 220 R CA 0.958 57.074 56.100 0.027 0.000 1.105 220 R CB -0.003 30.317 30.300 0.034 0.000 1.239 220 R HN 0.527 nan 8.270 nan 0.000 0.620 221 T N -0.218 114.365 114.554 0.049 0.000 2.919 221 T HA 0.156 4.506 4.350 0.000 0.000 0.302 221 T C 0.425 175.163 174.700 0.064 0.000 1.031 221 T CA -0.292 61.847 62.100 0.066 0.000 1.127 221 T CB 1.775 70.691 68.868 0.079 0.000 0.952 221 T HN -0.087 nan 8.240 nan 0.000 0.540 222 S N 0.476 116.214 115.700 0.064 0.000 2.572 222 S HA 0.134 4.604 4.470 0.000 0.000 0.279 222 S C 1.437 176.076 174.600 0.066 0.000 1.341 222 S CA -0.641 57.593 58.200 0.056 0.000 1.043 222 S CB 0.419 63.648 63.200 0.049 0.000 0.887 222 S HN 0.824 nan 8.310 nan 0.000 0.516 223 R N 1.721 122.255 120.500 0.056 0.000 2.189 223 R HA -0.044 4.296 4.340 0.000 0.000 0.223 223 R C 2.290 178.623 176.300 0.055 0.000 1.092 223 R CA 1.660 57.795 56.100 0.059 0.000 0.989 223 R CB -0.226 30.099 30.300 0.041 0.000 0.876 223 R HN 0.743 nan 8.270 nan 0.000 0.457 224 S N -2.048 113.680 115.700 0.046 0.000 2.425 224 S HA -0.028 4.442 4.470 0.000 0.000 0.225 224 S C 1.716 176.346 174.600 0.050 0.000 1.024 224 S CA 1.060 59.282 58.200 0.037 0.000 0.951 224 S CB 0.029 63.245 63.200 0.026 0.000 0.796 224 S HN 0.200 nan 8.310 nan 0.000 0.498 225 T N 2.431 117.025 114.554 0.066 0.000 2.812 225 T HA 0.053 4.404 4.350 0.000 0.000 0.264 225 T C 1.906 176.680 174.700 0.124 0.000 1.042 225 T CA 1.203 63.354 62.100 0.084 0.000 1.140 225 T CB -0.561 68.359 68.868 0.087 0.000 0.870 225 T HN 0.242 nan 8.240 nan 0.000 0.445 226 V N 1.798 121.796 119.914 0.140 0.000 2.332 226 V HA -0.190 3.930 4.120 0.000 0.000 0.248 226 V C 2.887 179.093 176.094 0.186 0.000 1.055 226 V CA 1.795 64.223 62.300 0.214 0.000 1.038 226 V CB -1.147 30.808 31.823 0.219 0.000 0.651 226 V HN 0.543 nan 8.190 nan 0.000 0.450 227 A N -0.136 122.745 122.820 0.102 0.000 1.873 227 A HA -0.270 4.050 4.320 0.000 0.000 0.215 227 A C 2.053 179.654 177.584 0.029 0.000 1.186 227 A CA 2.072 54.135 52.037 0.043 0.000 0.616 227 A CB -0.680 18.330 19.000 0.016 0.000 0.823 227 A HN 0.588 nan 8.150 nan 0.000 0.442 228 D N -0.206 120.219 120.400 0.041 0.000 2.117 228 D HA -0.110 4.530 4.640 0.000 0.000 0.197 228 D C 1.803 178.123 176.300 0.033 0.000 0.987 228 D CA 1.222 55.232 54.000 0.017 0.000 0.829 228 D CB -0.193 40.616 40.800 0.015 0.000 0.961 228 D HN 0.397 nan 8.370 nan 0.000 0.460 229 L N -0.156 121.148 121.223 0.136 0.000 2.141 229 L HA -0.031 4.309 4.340 0.000 0.000 0.209 229 L C 2.467 179.514 176.870 0.294 0.000 1.094 229 L CA 0.972 55.973 54.840 0.268 0.000 0.763 229 L CB -0.355 41.943 42.059 0.398 0.000 0.908 229 L HN 0.081 nan 8.230 nan 0.000 0.437 230 A N -0.039 122.860 122.820 0.132 0.000 1.968 230 A HA -0.179 4.141 4.320 0.000 0.000 0.217 230 A C 2.342 179.882 177.584 -0.073 0.000 1.169 230 A CA 1.320 53.275 52.037 -0.137 0.000 0.638 230 A CB -0.318 18.470 19.000 -0.354 0.000 0.812 230 A HN 0.271 nan 8.150 nan 0.000 0.446 231 R N 0.065 120.536 120.500 -0.047 0.000 2.073 231 R HA 0.013 4.353 4.340 0.000 0.000 0.229 231 R C 2.228 178.490 176.300 -0.062 0.000 1.120 231 R CA 1.721 57.787 56.100 -0.056 0.000 0.967 231 R CB -0.477 29.789 30.300 -0.057 0.000 0.862 231 R HN 0.474 nan 8.270 nan 0.000 0.436 232 R N -0.683 119.747 120.500 -0.117 0.000 2.148 232 R HA -0.049 4.291 4.340 0.000 0.000 0.227 232 R C 1.337 177.530 176.300 -0.179 0.000 1.103 232 R CA 1.751 57.668 56.100 -0.305 0.000 0.983 232 R CB -0.164 29.740 30.300 -0.661 0.000 0.874 232 R HN 0.245 nan 8.270 nan 0.000 0.451 233 T N 0.168 114.828 114.554 0.176 0.000 2.708 233 T HA -0.098 4.252 4.350 0.000 0.000 0.266 233 T C 1.736 176.652 174.700 0.360 0.000 1.037 233 T CA 1.614 64.026 62.100 0.520 0.000 1.146 233 T CB -0.065 69.071 68.868 0.447 0.000 0.865 233 T HN 0.050 nan 8.240 nan 0.000 0.435 234 V N 1.857 121.872 119.914 0.168 0.000 2.453 234 V HA -0.107 4.013 4.120 0.000 0.000 0.247 234 V C 2.269 178.421 176.094 0.096 0.000 1.048 234 V CA 1.471 63.840 62.300 0.114 0.000 1.049 234 V CB -0.561 31.286 31.823 0.040 0.000 0.672 234 V HN 0.371 nan 8.190 nan 0.000 0.457 235 D N 0.203 120.638 120.400 0.058 0.000 2.144 235 D HA -0.131 4.509 4.640 0.000 0.000 0.199 235 D C 2.161 178.504 176.300 0.071 0.000 0.984 235 D CA 1.093 55.111 54.000 0.029 0.000 0.834 235 D CB -0.118 40.663 40.800 -0.031 0.000 0.955 235 D HN 0.511 nan 8.370 nan 0.000 0.465 236 E N -0.437 119.859 120.200 0.160 0.000 2.435 236 E HA 0.127 4.477 4.350 0.000 0.000 0.195 236 E C 0.957 177.685 176.600 0.215 0.000 1.029 236 E CA 0.454 57.029 56.400 0.290 0.000 0.865 236 E CB 0.453 30.510 29.700 0.595 0.000 0.833 236 E HN 0.278 nan 8.360 nan 0.000 0.510 237 G N 1.214 110.106 108.800 0.153 0.000 2.142 237 G HA2 -0.269 3.691 3.960 0.000 0.000 0.225 237 G HA3 -0.269 3.691 3.960 0.000 0.000 0.225 237 G C -0.323 174.487 174.900 -0.149 0.000 1.015 237 G CA -0.108 44.984 45.100 -0.015 0.000 0.716 237 G HN 0.183 nan 8.290 nan 0.000 0.508 238 Y N -0.670 119.743 120.300 0.188 0.000 2.335 238 Y HA 0.509 5.059 4.550 0.000 0.000 0.323 238 Y C 1.614 177.616 175.900 0.169 0.000 1.224 238 Y CA 0.598 58.807 58.100 0.183 0.000 1.241 238 Y CB 1.831 40.429 38.460 0.229 0.000 1.235 238 Y HN 0.085 nan 8.280 nan 0.000 0.492 239 G N 0.454 109.426 108.800 0.287 0.000 3.192 239 G HA2 0.344 4.304 3.960 0.000 0.000 0.239 239 G HA3 0.344 4.304 3.960 0.000 0.000 0.239 239 G C -0.821 174.234 174.900 0.258 0.000 1.084 239 G CA 0.042 45.286 45.100 0.239 0.000 0.784 239 G HN 0.333 nan 8.290 nan 0.000 0.540 240 V N 0.140 120.220 119.914 0.278 0.000 2.735 240 V HA 0.521 4.641 4.120 0.000 0.000 0.310 240 V C -1.578 174.671 176.094 0.258 0.000 1.061 240 V CA -1.115 61.327 62.300 0.236 0.000 0.913 240 V CB 2.036 34.002 31.823 0.239 0.000 1.005 240 V HN 0.178 nan 8.190 nan 0.000 0.428 241 Y N 4.726 125.053 120.300 0.045 0.000 2.402 241 Y HA 0.656 5.206 4.550 0.000 0.000 0.325 241 Y C -0.770 175.052 175.900 -0.131 0.000 1.009 241 Y CA -0.930 57.140 58.100 -0.050 0.000 1.278 241 Y CB 1.559 39.942 38.460 -0.127 0.000 1.105 241 Y HN 0.647 nan 8.280 nan 0.000 0.476 242 L N 5.619 126.567 121.223 -0.458 0.000 2.331 242 L HA 0.551 4.891 4.340 0.000 0.000 0.278 242 L C -0.345 176.177 176.870 -0.580 0.000 1.106 242 L CA 0.746 55.289 54.840 -0.494 0.000 0.824 242 L CB 0.982 42.742 42.059 -0.499 0.000 1.142 242 L HN 0.679 nan 8.230 nan 0.000 0.443 243 T N 4.570 118.914 114.554 -0.350 0.000 2.908 243 T HA 0.519 4.869 4.350 0.000 0.000 0.290 243 T C -1.824 172.809 174.700 -0.112 0.000 1.034 243 T CA -0.209 61.754 62.100 -0.228 0.000 1.010 243 T CB 1.118 69.973 68.868 -0.021 0.000 1.068 243 T HN 0.505 nan 8.240 nan 0.000 0.481 244 Y N 2.683 122.777 120.300 -0.343 0.000 2.479 244 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 244 Y C 0.088 175.763 175.900 -0.376 0.000 1.055 244 Y CA -0.758 57.080 58.100 -0.436 0.000 1.023 244 Y CB 1.184 39.096 38.460 -0.913 0.000 1.287 244 Y HN 0.678 nan 8.280 nan 0.000 0.447 245 N N 3.296 121.409 118.700 -0.978 0.000 2.861 245 N HA -0.197 4.543 4.740 0.000 0.000 0.247 245 N C -1.310 173.963 175.510 -0.395 0.000 1.117 245 N CA 0.756 53.290 53.050 -0.859 0.000 0.703 245 N CB -1.025 36.920 38.487 -0.903 0.000 1.052 245 N HN 0.753 nan 8.380 nan 0.000 0.555 246 L N 1.567 122.615 121.223 -0.292 0.000 2.540 246 L HA 0.128 4.468 4.340 0.000 0.000 0.276 246 L C 1.008 177.804 176.870 -0.123 0.000 1.212 246 L CA 0.496 55.244 54.840 -0.154 0.000 0.893 246 L CB 0.428 42.373 42.059 -0.191 0.000 1.138 246 L HN 0.288 nan 8.230 nan 0.000 0.491 247 D N 2.682 123.050 120.400 -0.054 0.000 2.607 247 D HA 0.381 5.021 4.640 0.000 0.000 0.253 247 D C 0.724 177.032 176.300 0.012 0.000 1.171 247 D CA 0.064 54.040 54.000 -0.040 0.000 1.084 247 D CB 0.250 41.024 40.800 -0.043 0.000 1.203 247 D HN 0.432 nan 8.370 nan 0.000 0.629 248 G N -1.673 107.131 108.800 0.007 0.000 3.189 248 G HA2 0.406 4.366 3.960 0.000 0.000 0.225 248 G HA3 0.406 4.366 3.960 0.000 0.000 0.225 248 G C 0.645 175.562 174.900 0.029 0.000 1.159 248 G CA 0.028 45.137 45.100 0.015 0.000 0.763 248 G HN 0.588 nan 8.290 nan 0.000 0.549 249 G N -0.345 108.483 108.800 0.046 0.000 2.504 249 G HA2 0.371 4.331 3.960 0.000 0.000 0.288 249 G HA3 0.371 4.331 3.960 0.000 0.000 0.288 249 G C -0.845 174.115 174.900 0.099 0.000 1.182 249 G CA -0.445 44.687 45.100 0.054 0.000 0.894 249 G HN -0.007 nan 8.290 nan 0.000 0.521 250 D N -0.391 120.060 120.400 0.085 0.000 2.357 250 D HA 0.080 4.720 4.640 0.000 0.000 0.265 250 D C 1.028 177.426 176.300 0.163 0.000 1.334 250 D CA 0.014 54.086 54.000 0.120 0.000 0.984 250 D CB 0.449 41.292 40.800 0.073 0.000 1.077 250 D HN 0.222 nan 8.370 nan 0.000 0.514 251 R N 1.383 122.054 120.500 0.286 0.000 2.515 251 R HA 0.126 4.466 4.340 0.000 0.000 0.294 251 R C 1.713 178.081 176.300 0.113 0.000 1.021 251 R CA 0.021 56.229 56.100 0.180 0.000 1.081 251 R CB 0.186 30.565 30.300 0.132 0.000 1.263 251 R HN 0.289 nan 8.270 nan 0.000 0.557 252 T N -0.415 114.283 114.554 0.240 0.000 2.685 252 T HA -0.285 4.065 4.350 0.000 0.000 0.268 252 T C 1.924 176.629 174.700 0.009 0.000 1.034 252 T CA 1.765 63.971 62.100 0.176 0.000 1.149 252 T CB -0.172 68.798 68.868 0.170 0.000 0.860 252 T HN 0.393 nan 8.240 nan 0.000 0.449 253 A N 1.698 124.527 122.820 0.015 0.000 1.969 253 A HA -0.114 4.206 4.320 0.000 0.000 0.218 253 A C 2.176 179.742 177.584 -0.030 0.000 1.169 253 A CA 1.402 53.431 52.037 -0.013 0.000 0.635 253 A CB -0.460 18.544 19.000 0.007 0.000 0.810 253 A HN 0.430 nan 8.150 nan 0.000 0.445 254 D N -0.130 120.264 120.400 -0.010 0.000 2.117 254 D HA -0.091 4.549 4.640 0.000 0.000 0.198 254 D C 2.070 178.377 176.300 0.011 0.000 0.982 254 D CA 1.563 55.583 54.000 0.034 0.000 0.828 254 D CB -0.070 40.771 40.800 0.068 0.000 0.967 254 D HN 0.274 nan 8.370 nan 0.000 0.464 255 V N 1.106 120.926 119.914 -0.156 0.000 2.307 255 V HA -0.182 3.938 4.120 0.000 0.000 0.245 255 V C 2.580 178.233 176.094 -0.734 0.000 1.045 255 V CA 1.380 63.372 62.300 -0.514 0.000 1.024 255 V CB -0.580 30.867 31.823 -0.627 0.000 0.651 255 V HN 0.091 nan 8.190 nan 0.000 0.449 256 S N 0.428 115.902 115.700 -0.376 0.000 2.383 256 S HA -0.197 4.274 4.470 0.000 0.000 0.229 256 S C 2.271 176.706 174.600 -0.275 0.000 1.030 256 S CA 1.413 59.434 58.200 -0.299 0.000 1.002 256 S CB -0.593 62.520 63.200 -0.145 0.000 0.829 256 S HN 0.652 nan 8.310 nan 0.000 0.467 257 A N 1.473 124.188 122.820 -0.175 0.000 1.927 257 A HA -0.162 4.158 4.320 0.000 0.000 0.220 257 A C 1.969 179.507 177.584 -0.078 0.000 1.185 257 A CA 2.087 54.079 52.037 -0.076 0.000 0.639 257 A CB -0.839 18.170 19.000 0.015 0.000 0.820 257 A HN 0.710 nan 8.150 nan 0.000 0.451 258 F N 0.239 120.094 119.950 -0.159 0.000 2.374 258 F HA 0.068 4.595 4.527 0.000 0.000 0.291 258 F C 2.238 177.792 175.800 -0.410 0.000 1.084 258 F CA 1.503 59.309 58.000 -0.324 0.000 1.413 258 F CB -1.255 37.499 39.000 -0.411 0.000 1.099 258 F HN 0.152 nan 8.300 nan 0.000 0.534 259 T N 0.270 114.293 114.554 -0.884 0.000 2.833 259 T HA -0.231 4.119 4.350 0.000 0.000 0.269 259 T C 1.990 176.509 174.700 -0.303 0.000 1.054 259 T CA 1.489 63.250 62.100 -0.565 0.000 1.135 259 T CB -0.816 67.817 68.868 -0.392 0.000 0.869 259 T HN 0.614 nan 8.240 nan 0.000 0.466 260 R N 1.281 121.638 120.500 -0.239 0.000 2.148 260 R HA -0.002 4.339 4.340 0.000 0.000 0.227 260 R C 1.988 178.210 176.300 -0.132 0.000 1.103 260 R CA 1.266 57.284 56.100 -0.136 0.000 0.983 260 R CB -0.254 29.982 30.300 -0.106 0.000 0.874 260 R HN 0.336 nan 8.270 nan 0.000 0.451 261 E N 1.320 121.412 120.200 -0.181 0.000 2.075 261 E HA -0.001 4.349 4.350 0.000 0.000 0.190 261 E C 2.243 178.722 176.600 -0.202 0.000 0.969 261 E CA 0.791 57.097 56.400 -0.156 0.000 0.815 261 E CB -0.123 29.492 29.700 -0.143 0.000 0.776 261 E HN 0.382 nan 8.360 nan 0.000 0.457 262 L N -0.374 120.618 121.223 -0.386 0.000 2.109 262 L HA -0.094 4.246 4.340 0.000 0.000 0.207 262 L C 1.709 178.350 176.870 -0.382 0.000 1.086 262 L CA 1.068 55.593 54.840 -0.524 0.000 0.760 262 L CB -0.245 41.193 42.059 -1.034 0.000 0.910 262 L HN 0.105 nan 8.230 nan 0.000 0.437 263 Y N -1.063 119.218 120.300 -0.032 0.000 2.453 263 Y HA 0.404 4.954 4.550 0.000 0.000 0.247 263 Y C 1.723 177.603 175.900 -0.034 0.000 1.124 263 Y CA -0.378 57.706 58.100 -0.027 0.000 1.243 263 Y CB -0.025 38.411 38.460 -0.040 0.000 1.213 263 Y HN 0.141 nan 8.280 nan 0.000 0.523 264 G N 0.543 109.373 108.800 0.049 0.000 2.148 264 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 264 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 264 G C 0.246 175.158 174.900 0.020 0.000 0.981 264 G CA 0.604 45.717 45.100 0.021 0.000 0.670 264 G HN 0.456 nan 8.290 nan 0.000 0.528 265 S N -1.012 114.707 115.700 0.031 0.000 2.599 265 S HA 0.676 5.146 4.470 0.000 0.000 0.287 265 S C -0.202 174.378 174.600 -0.032 0.000 1.105 265 S CA -0.447 57.759 58.200 0.009 0.000 0.899 265 S CB 1.774 64.991 63.200 0.029 0.000 1.100 265 S HN 0.333 nan 8.310 nan 0.000 0.482 266 E N 0.673 120.847 120.200 -0.043 0.000 2.280 266 E HA 0.654 5.004 4.350 0.000 0.000 0.261 266 E C -0.453 176.107 176.600 -0.067 0.000 1.088 266 E CA -0.773 55.583 56.400 -0.073 0.000 0.915 266 E CB 1.559 31.228 29.700 -0.051 0.000 1.141 266 E HN 0.681 nan 8.360 nan 0.000 0.433 267 A N 0.721 123.489 122.820 -0.087 0.000 2.337 267 A HA 0.588 4.908 4.320 0.000 0.000 0.331 267 A C -0.687 176.916 177.584 0.031 0.000 1.137 267 A CA -0.684 51.330 52.037 -0.038 0.000 0.807 267 A CB 1.110 20.053 19.000 -0.095 0.000 1.250 267 A HN 0.340 nan 8.150 nan 0.000 0.468 268 V N -0.445 119.511 119.914 0.069 0.000 2.531 268 V HA 0.764 4.884 4.120 0.000 0.000 0.301 268 V C -0.314 175.828 176.094 0.080 0.000 1.034 268 V CA -0.862 61.478 62.300 0.066 0.000 0.865 268 V CB 1.282 33.119 31.823 0.024 0.000 0.995 268 V HN 1.045 nan 8.190 nan 0.000 0.424 269 R N 2.676 123.205 120.500 0.049 0.000 2.598 269 R HA 0.614 4.954 4.340 0.000 0.000 0.279 269 R C 0.168 176.399 176.300 -0.115 0.000 0.984 269 R CA -0.348 55.668 56.100 -0.141 0.000 0.999 269 R CB 1.930 32.091 30.300 -0.233 0.000 1.114 269 R HN 0.923 nan 8.270 nan 0.000 0.493 270 T N 0.000 114.457 114.554 -0.161 0.000 3.816 270 T HA 0.000 4.350 4.350 0.000 0.000 0.228 270 T CA 0.000 62.042 62.100 -0.097 0.000 1.349 270 T CB 0.000 68.812 68.868 -0.094 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658