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 1y7o_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPVVIEQXX XXXRSYDIYS RLLKDRIIXL TGPVEDNXAN SVIAQLLFLD DATA SEQUENCE AQDSTKDIYL YVNTPGGSVS AGLAIVDTXN FIKADVQTIV XGXAASXGTV DATA SEQUENCE IASSGAKGKR FXLPNAEYXI HQPXXXXXXX XXXXXXXXAP EHLLKTRNTL DATA SEQUENCE EKILAENSGQ SXEKVHADAE RDNWXSAQET LEYGFIDEIX ANNSL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 I N -1.107 119.472 120.570 0.016 0.000 2.913 2 I HA 0.751 4.921 4.170 -0.000 0.000 0.302 2 I C -2.878 173.169 176.117 -0.117 0.000 1.246 2 I CA -2.313 58.969 61.300 -0.029 0.000 1.010 2 I CB 2.092 40.092 38.000 -0.001 0.000 1.259 2 I HN 0.291 nan 8.210 nan 0.000 0.434 3 P HA 0.199 nan 4.420 nan 0.000 0.268 3 P C -0.561 176.686 177.300 -0.089 0.000 1.205 3 P CA -0.197 62.850 63.100 -0.088 0.000 0.771 3 P CB 0.887 32.531 31.700 -0.093 0.000 0.858 4 V N 0.935 120.821 119.914 -0.046 0.000 3.019 4 V HA 0.795 4.915 4.120 -0.000 0.000 0.317 4 V C -0.712 175.387 176.094 0.008 0.000 1.094 4 V CA -0.960 61.328 62.300 -0.020 0.000 1.000 4 V CB 2.324 34.152 31.823 0.007 0.000 1.060 4 V HN 0.198 nan 8.190 nan 0.000 0.443 5 V N 3.729 123.675 119.914 0.054 0.000 2.623 5 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 5 V C -0.130 176.031 176.094 0.112 0.000 1.054 5 V CA -0.363 61.989 62.300 0.087 0.000 0.882 5 V CB 1.375 33.278 31.823 0.134 0.000 1.002 5 V HN 0.846 nan 8.190 nan 0.000 0.424 6 I N 1.601 122.211 120.570 0.065 0.000 3.223 6 I HA 0.622 4.791 4.170 -0.000 0.000 0.317 6 I C 0.116 176.248 176.117 0.025 0.000 1.050 6 I CA -0.806 60.522 61.300 0.046 0.000 1.069 6 I CB 1.217 39.233 38.000 0.026 0.000 1.406 6 I HN 0.478 nan 8.210 nan 0.000 0.596 7 E N 1.056 121.254 120.200 -0.004 0.000 2.222 7 E HA 0.385 4.734 4.350 -0.000 0.000 0.272 7 E C -0.478 176.109 176.600 -0.022 0.000 0.982 7 E CA -0.604 55.777 56.400 -0.033 0.000 0.842 7 E CB 0.915 30.580 29.700 -0.059 0.000 1.144 7 E HN 0.346 nan 8.360 nan 0.000 0.397 15 S N 0.195 115.929 115.700 0.057 0.000 2.681 15 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 15 S C -0.465 174.224 174.600 0.148 0.000 1.209 15 S CA -0.579 57.671 58.200 0.084 0.000 0.988 15 S CB 0.487 63.726 63.200 0.064 0.000 1.006 15 S HN 0.401 nan 8.310 nan 0.000 0.558 16 Y N 2.424 122.724 120.300 -0.000 0.000 2.636 16 Y HA 0.170 4.720 4.550 -0.000 0.000 0.341 16 Y C 0.304 176.197 175.900 -0.011 0.000 1.169 16 Y CA -0.990 57.110 58.100 -0.000 0.000 1.498 16 Y CB -0.256 38.203 38.460 -0.002 0.000 1.362 16 Y HN 0.805 nan 8.280 nan 0.000 0.494 17 D N 2.535 122.899 120.400 -0.059 0.000 2.451 17 D HA -0.056 4.584 4.640 -0.000 0.000 0.259 17 D C 1.046 177.161 176.300 -0.308 0.000 1.201 17 D CA -0.453 53.462 54.000 -0.142 0.000 1.028 17 D CB 1.056 41.836 40.800 -0.033 0.000 1.095 17 D HN 0.505 nan 8.370 nan 0.000 0.539 18 I N -0.371 119.963 120.570 -0.395 0.000 2.454 18 I HA -0.218 3.951 4.170 -0.000 0.000 0.254 18 I C 1.494 177.324 176.117 -0.477 0.000 1.156 18 I CA 1.144 62.152 61.300 -0.487 0.000 1.433 18 I CB -0.439 37.230 38.000 -0.551 0.000 1.082 18 I HN 0.336 nan 8.210 nan 0.000 0.432 19 Y N -0.369 119.864 120.300 -0.112 0.000 2.337 19 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 19 Y C 2.686 178.547 175.900 -0.064 0.000 1.123 19 Y CA 1.083 59.140 58.100 -0.071 0.000 1.201 19 Y CB -1.115 37.325 38.460 -0.035 0.000 1.011 19 Y HN 0.075 nan 8.280 nan 0.000 0.545 20 S N -0.134 115.572 115.700 0.009 0.000 2.428 20 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 20 S C 1.938 176.471 174.600 -0.113 0.000 1.014 20 S CA 0.800 59.005 58.200 0.008 0.000 0.957 20 S CB -0.136 63.096 63.200 0.053 0.000 0.784 20 S HN 0.446 nan 8.310 nan 0.000 0.499 21 R N 0.737 121.015 120.500 -0.370 0.000 2.093 21 R HA 0.168 4.508 4.340 -0.000 0.000 0.224 21 R C 2.057 178.301 176.300 -0.095 0.000 1.101 21 R CA 0.739 56.626 56.100 -0.355 0.000 0.979 21 R CB -0.392 29.644 30.300 -0.440 0.000 0.877 21 R HN 0.331 nan 8.270 nan 0.000 0.441 22 L N 0.524 121.704 121.223 -0.072 0.000 2.072 22 L HA -0.136 4.203 4.340 -0.000 0.000 0.205 22 L C 2.342 179.259 176.870 0.078 0.000 1.079 22 L CA 0.558 55.395 54.840 -0.005 0.000 0.752 22 L CB -0.361 41.692 42.059 -0.010 0.000 0.906 22 L HN 0.161 nan 8.230 nan 0.000 0.436 23 L N 0.486 121.777 121.223 0.113 0.000 2.127 23 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 23 L C 2.470 179.459 176.870 0.198 0.000 1.089 23 L CA 1.752 56.697 54.840 0.176 0.000 0.757 23 L CB -0.493 41.682 42.059 0.194 0.000 0.899 23 L HN 0.107 nan 8.230 nan 0.000 0.434 24 K N -0.587 119.922 120.400 0.181 0.000 2.152 24 K HA -0.166 4.153 4.320 -0.000 0.000 0.206 24 K C 0.850 177.531 176.600 0.135 0.000 1.048 24 K CA 1.640 58.035 56.287 0.181 0.000 0.933 24 K CB -0.045 32.570 32.500 0.192 0.000 0.721 24 K HN 0.364 nan 8.250 nan 0.000 0.447 25 D N 0.592 121.061 120.400 0.115 0.000 2.352 25 D HA 0.047 4.686 4.640 -0.000 0.000 0.236 25 D C -0.370 176.042 176.300 0.186 0.000 1.148 25 D CA 0.167 54.234 54.000 0.110 0.000 0.844 25 D CB 0.175 41.006 40.800 0.052 0.000 0.933 25 D HN 0.184 nan 8.370 nan 0.000 0.507 26 R N -0.513 120.103 120.500 0.193 0.000 3.875 26 R HA -0.190 4.149 4.340 -0.000 0.000 0.321 26 R C -0.192 176.302 176.300 0.324 0.000 1.196 26 R CA 0.451 56.688 56.100 0.229 0.000 0.868 26 R CB -2.316 28.107 30.300 0.206 0.000 1.333 26 R HN 0.300 nan 8.270 nan 0.000 0.522 27 I N 1.593 122.333 120.570 0.283 0.000 2.304 27 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 27 I C 0.990 177.259 176.117 0.253 0.000 1.018 27 I CA -0.415 61.074 61.300 0.315 0.000 1.260 27 I CB 0.860 38.991 38.000 0.218 0.000 1.390 27 I HN 0.048 nan 8.210 nan 0.000 0.475 31 T N 0.979 115.525 114.554 -0.014 0.000 2.864 31 T HA 0.911 5.261 4.350 -0.000 0.000 0.299 31 T C 0.276 174.964 174.700 -0.021 0.000 1.166 31 T CA -0.026 62.069 62.100 -0.009 0.000 1.007 31 T CB 1.949 70.806 68.868 -0.019 0.000 1.219 31 T HN 1.881 nan 8.240 nan 0.000 0.506 32 G N 1.662 110.457 108.800 -0.009 0.000 2.804 32 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.230 32 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.230 32 G C -2.959 171.936 174.900 -0.008 0.000 1.386 32 G CA -0.533 44.562 45.100 -0.009 0.000 0.875 32 G HN 0.872 nan 8.290 nan 0.000 0.557 33 P HA 0.392 nan 4.420 nan 0.000 0.272 33 P C 0.180 177.470 177.300 -0.016 0.000 1.223 33 P CA -0.493 62.601 63.100 -0.010 0.000 0.784 33 P CB 0.820 32.515 31.700 -0.008 0.000 0.923 34 V N 3.106 123.008 119.914 -0.020 0.000 2.405 34 V HA 0.192 4.311 4.120 -0.000 0.000 0.264 34 V C 0.567 176.649 176.094 -0.020 0.000 1.048 34 V CA 0.412 62.699 62.300 -0.021 0.000 0.966 34 V CB -0.512 31.294 31.823 -0.027 0.000 1.015 34 V HN 0.675 nan 8.190 nan 0.000 0.477 35 E N 2.314 122.504 120.200 -0.016 0.000 2.456 35 E HA 0.469 4.819 4.350 -0.000 0.000 0.276 35 E C -0.026 176.567 176.600 -0.012 0.000 0.981 35 E CA -0.836 55.556 56.400 -0.014 0.000 0.814 35 E CB 0.707 30.399 29.700 -0.013 0.000 1.382 35 E HN 0.132 nan 8.360 nan 0.000 0.459 36 D N -0.158 120.236 120.400 -0.010 0.000 2.117 36 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 36 D C 0.124 176.419 176.300 -0.008 0.000 0.987 36 D CA 0.945 54.941 54.000 -0.008 0.000 0.829 36 D CB -0.086 40.710 40.800 -0.006 0.000 0.961 36 D HN 0.297 nan 8.370 nan 0.000 0.460 40 N N 0.516 119.217 118.700 0.002 0.000 2.250 40 N HA -0.031 4.708 4.740 -0.000 0.000 0.181 40 N C 1.820 177.337 175.510 0.011 0.000 1.017 40 N CA 1.578 54.632 53.050 0.006 0.000 0.866 40 N CB -0.029 38.459 38.487 0.001 0.000 0.985 40 N HN 0.423 nan 8.380 nan 0.000 0.429 41 S N -0.320 115.383 115.700 0.004 0.000 2.359 41 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 41 S C 1.894 176.508 174.600 0.023 0.000 1.035 41 S CA 1.044 59.248 58.200 0.006 0.000 1.018 41 S CB -0.361 62.833 63.200 -0.009 0.000 0.876 41 S HN 0.089 nan 8.310 nan 0.000 0.448 42 V N 1.668 121.595 119.914 0.022 0.000 2.307 42 V HA -0.121 3.998 4.120 -0.000 0.000 0.245 42 V C 2.252 178.379 176.094 0.056 0.000 1.045 42 V CA 1.904 64.228 62.300 0.040 0.000 1.024 42 V CB -0.597 31.244 31.823 0.031 0.000 0.651 42 V HN 0.489 nan 8.190 nan 0.000 0.449 43 I N 0.502 121.101 120.570 0.047 0.000 2.226 43 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 43 I C 2.611 178.774 176.117 0.076 0.000 1.100 43 I CA 1.511 62.845 61.300 0.058 0.000 1.374 43 I CB -0.544 37.480 38.000 0.040 0.000 1.057 43 I HN 0.267 nan 8.210 nan 0.000 0.413 44 A N -0.127 122.732 122.820 0.065 0.000 1.972 44 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 44 A C 2.254 179.914 177.584 0.127 0.000 1.169 44 A CA 1.519 53.603 52.037 0.078 0.000 0.635 44 A CB -0.503 18.521 19.000 0.040 0.000 0.810 44 A HN 0.480 nan 8.150 nan 0.000 0.446 45 Q N -0.626 119.248 119.800 0.123 0.000 2.083 45 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 45 Q C 2.054 178.181 176.000 0.211 0.000 0.969 45 Q CA 1.170 57.083 55.803 0.184 0.000 0.838 45 Q CB -0.231 28.593 28.738 0.143 0.000 0.900 45 Q HN 0.676 nan 8.270 nan 0.000 0.436 46 L N 0.249 121.559 121.223 0.145 0.000 2.027 46 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 46 L C 2.234 179.175 176.870 0.120 0.000 1.074 46 L CA 0.990 55.899 54.840 0.116 0.000 0.745 46 L CB -0.369 41.746 42.059 0.095 0.000 0.898 46 L HN 0.259 nan 8.230 nan 0.000 0.433 47 L N -1.455 119.855 121.223 0.146 0.000 2.131 47 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 47 L C 2.515 179.489 176.870 0.173 0.000 1.092 47 L CA 0.981 55.913 54.840 0.154 0.000 0.759 47 L CB -0.575 41.578 42.059 0.157 0.000 0.903 47 L HN 0.188 nan 8.230 nan 0.000 0.435 48 F N 0.977 120.959 119.950 0.053 0.000 2.060 48 F HA -0.180 4.347 4.527 -0.000 0.000 0.295 48 F C 2.169 177.996 175.800 0.044 0.000 1.120 48 F CA 1.488 59.516 58.000 0.048 0.000 1.205 48 F CB -0.432 38.598 39.000 0.050 0.000 0.986 48 F HN -0.158 nan 8.300 nan 0.000 0.470 49 L N 0.108 121.239 121.223 -0.152 0.000 2.079 49 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 49 L C 2.197 178.951 176.870 -0.193 0.000 1.081 49 L CA 1.938 56.621 54.840 -0.261 0.000 0.752 49 L CB -0.914 41.119 42.059 -0.043 0.000 0.896 49 L HN 0.221 nan 8.230 nan 0.000 0.433 50 D N 0.021 120.366 120.400 -0.091 0.000 2.117 50 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 50 D C 2.170 178.415 176.300 -0.091 0.000 0.982 50 D CA 1.217 55.171 54.000 -0.076 0.000 0.828 50 D CB 0.148 40.925 40.800 -0.037 0.000 0.967 50 D HN 0.238 nan 8.370 nan 0.000 0.464 51 A N -0.072 122.698 122.820 -0.083 0.000 1.972 51 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 51 A C 2.142 179.657 177.584 -0.115 0.000 1.169 51 A CA 1.262 53.260 52.037 -0.065 0.000 0.635 51 A CB -0.435 18.564 19.000 -0.002 0.000 0.810 51 A HN 0.302 nan 8.150 nan 0.000 0.446 52 Q N -1.312 118.355 119.800 -0.222 0.000 2.096 52 Q HA -0.017 4.323 4.340 -0.000 0.000 0.197 52 Q C -0.417 175.501 176.000 -0.136 0.000 0.964 52 Q CA 1.051 56.720 55.803 -0.223 0.000 0.838 52 Q CB 0.223 28.721 28.738 -0.400 0.000 0.906 52 Q HN 0.575 nan 8.270 nan 0.000 0.444 53 D N -0.930 119.393 120.400 -0.129 0.000 2.548 53 D HA 0.033 4.673 4.640 -0.000 0.000 0.214 53 D C -0.357 175.894 176.300 -0.082 0.000 1.345 53 D CA -0.013 53.936 54.000 -0.085 0.000 0.945 53 D CB 1.090 41.850 40.800 -0.066 0.000 1.499 53 D HN -0.019 nan 8.370 nan 0.000 0.579 54 S N 0.833 116.489 115.700 -0.074 0.000 2.605 54 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 54 S C 1.246 175.806 174.600 -0.067 0.000 0.958 54 S CA 0.544 58.698 58.200 -0.077 0.000 0.919 54 S CB -0.218 62.930 63.200 -0.087 0.000 0.780 54 S HN 0.429 nan 8.310 nan 0.000 0.507 55 T N -1.686 112.836 114.554 -0.054 0.000 3.054 55 T HA 0.348 4.698 4.350 -0.000 0.000 0.255 55 T C 0.240 174.916 174.700 -0.039 0.000 1.035 55 T CA -0.454 61.620 62.100 -0.043 0.000 0.941 55 T CB -0.070 68.779 68.868 -0.032 0.000 1.026 55 T HN 0.135 nan 8.240 nan 0.000 0.533 56 K N 2.122 122.494 120.400 -0.047 0.000 2.274 56 K HA 0.388 4.708 4.320 -0.000 0.000 0.262 56 K C -0.976 175.572 176.600 -0.087 0.000 0.961 56 K CA -0.736 55.526 56.287 -0.041 0.000 0.833 56 K CB 1.555 34.043 32.500 -0.020 0.000 1.102 56 K HN 0.154 nan 8.250 nan 0.000 0.436 57 D N 1.786 122.109 120.400 -0.128 0.000 2.364 57 D HA 0.126 4.766 4.640 -0.000 0.000 0.236 57 D C 0.200 176.245 176.300 -0.424 0.000 1.221 57 D CA 0.409 54.240 54.000 -0.282 0.000 0.891 57 D CB 0.639 41.215 40.800 -0.374 0.000 1.190 57 D HN 0.294 nan 8.370 nan 0.000 0.449 58 I N 0.595 120.882 120.570 -0.471 0.000 2.569 58 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 58 I C -0.956 174.861 176.117 -0.501 0.000 1.028 58 I CA -0.907 60.174 61.300 -0.365 0.000 1.082 58 I CB 1.449 39.381 38.000 -0.113 0.000 1.264 58 I HN 0.188 nan 8.210 nan 0.000 0.429 59 Y N 5.788 126.131 120.300 0.071 0.000 2.464 59 Y HA 0.450 5.000 4.550 -0.000 0.000 0.326 59 Y C -0.456 175.493 175.900 0.082 0.000 0.969 59 Y CA -0.802 57.325 58.100 0.045 0.000 1.270 59 Y CB 1.241 39.757 38.460 0.094 0.000 1.103 59 Y HN 0.301 nan 8.280 nan 0.000 0.491 60 L N 4.923 126.205 121.223 0.097 0.000 2.264 60 L HA 0.472 4.812 4.340 -0.000 0.000 0.287 60 L C -1.381 175.504 176.870 0.026 0.000 1.039 60 L CA -0.805 54.101 54.840 0.110 0.000 0.829 60 L CB -0.309 41.793 42.059 0.072 0.000 1.211 60 L HN 0.413 nan 8.230 nan 0.000 0.427 61 Y N 3.970 124.338 120.300 0.113 0.000 2.335 61 Y HA 0.495 5.044 4.550 -0.000 0.000 0.331 61 Y C 0.125 176.071 175.900 0.076 0.000 1.094 61 Y CA -0.202 57.957 58.100 0.097 0.000 1.253 61 Y CB 1.340 39.851 38.460 0.085 0.000 1.203 61 Y HN 0.294 nan 8.280 nan 0.000 0.508 62 V N 3.987 124.008 119.914 0.178 0.000 2.443 62 V HA 0.365 4.484 4.120 -0.000 0.000 0.293 62 V C -0.863 175.299 176.094 0.112 0.000 1.021 62 V CA -0.864 61.505 62.300 0.115 0.000 0.848 62 V CB 1.541 33.412 31.823 0.081 0.000 0.998 62 V HN 0.751 nan 8.190 nan 0.000 0.424 63 N N 2.533 121.284 118.700 0.085 0.000 2.594 63 N HA 0.495 5.235 4.740 -0.000 0.000 0.280 63 N C -1.148 174.388 175.510 0.042 0.000 1.156 63 N CA -0.027 53.065 53.050 0.070 0.000 0.831 63 N CB 1.956 40.488 38.487 0.076 0.000 1.379 63 N HN 0.709 nan 8.380 nan 0.000 0.536 64 T N 2.741 117.316 114.554 0.034 0.000 3.097 64 T HA 0.417 4.766 4.350 -0.000 0.000 0.332 64 T C -2.265 172.451 174.700 0.028 0.000 1.269 64 T CA -1.117 60.994 62.100 0.019 0.000 1.076 64 T CB 1.409 70.276 68.868 -0.000 0.000 1.209 64 T HN 0.249 nan 8.240 nan 0.000 0.474 65 P HA 0.261 nan 4.420 nan 0.000 0.226 65 P C 0.957 178.256 177.300 -0.001 0.000 1.153 65 P CA 1.374 64.507 63.100 0.055 0.000 0.777 65 P CB -0.114 31.616 31.700 0.051 0.000 0.794 66 G N -1.498 107.286 108.800 -0.028 0.000 2.342 66 G HA2 0.344 4.304 3.960 -0.000 0.000 0.220 66 G HA3 0.344 4.304 3.960 -0.000 0.000 0.220 66 G C -0.234 174.640 174.900 -0.044 0.000 1.243 66 G CA -0.101 44.964 45.100 -0.059 0.000 1.083 66 G HN 0.597 nan 8.290 nan 0.000 0.500 67 G N -1.623 107.144 108.800 -0.055 0.000 2.288 67 G HA2 0.507 4.467 3.960 -0.000 0.000 0.227 67 G HA3 0.507 4.467 3.960 -0.000 0.000 0.227 67 G C 0.343 175.214 174.900 -0.048 0.000 1.339 67 G CA 0.947 46.022 45.100 -0.043 0.000 1.057 67 G HN 2.317 nan 8.290 nan 0.000 0.470 68 S N -0.040 115.638 115.700 -0.036 0.000 2.596 68 S HA 0.243 4.713 4.470 -0.000 0.000 0.298 68 S C 1.762 176.339 174.600 -0.037 0.000 1.255 68 S CA 0.438 58.619 58.200 -0.032 0.000 1.083 68 S CB 0.769 63.956 63.200 -0.020 0.000 0.837 68 S HN 1.297 nan 8.310 nan 0.000 0.499 69 V N 5.543 125.430 119.914 -0.044 0.000 2.295 69 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 69 V C 2.682 178.758 176.094 -0.030 0.000 1.049 69 V CA 2.224 64.494 62.300 -0.049 0.000 1.024 69 V CB -1.229 30.554 31.823 -0.067 0.000 0.648 69 V HN 0.966 nan 8.190 nan 0.000 0.447 70 S N -0.232 115.458 115.700 -0.017 0.000 2.359 70 S HA -0.267 4.202 4.470 -0.000 0.000 0.223 70 S C 2.135 176.731 174.600 -0.007 0.000 1.039 70 S CA 1.983 60.180 58.200 -0.004 0.000 1.042 70 S CB -0.423 62.781 63.200 0.007 0.000 0.915 70 S HN 0.638 nan 8.310 nan 0.000 0.439 71 A N 0.624 123.438 122.820 -0.010 0.000 1.898 71 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 71 A C 2.361 179.938 177.584 -0.010 0.000 1.181 71 A CA 1.788 53.819 52.037 -0.009 0.000 0.620 71 A CB -1.568 17.426 19.000 -0.011 0.000 0.819 71 A HN 0.633 nan 8.150 nan 0.000 0.442 72 G N -0.454 108.335 108.800 -0.018 0.000 2.422 72 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 72 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 72 G C 1.318 176.210 174.900 -0.013 0.000 1.146 72 G CA 1.084 46.172 45.100 -0.020 0.000 0.769 72 G HN 0.340 nan 8.290 nan 0.000 0.547 73 L N 1.130 122.345 121.223 -0.013 0.000 2.217 73 L HA 0.212 4.552 4.340 -0.000 0.000 0.211 73 L C 3.131 180.002 176.870 0.001 0.000 1.107 73 L CA 1.220 56.057 54.840 -0.006 0.000 0.783 73 L CB -1.008 41.047 42.059 -0.007 0.000 0.919 73 L HN 0.300 nan 8.230 nan 0.000 0.442 74 A N -0.483 122.336 122.820 -0.001 0.000 1.898 74 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 74 A C 2.313 179.904 177.584 0.012 0.000 1.181 74 A CA 1.447 53.484 52.037 0.000 0.000 0.620 74 A CB -0.524 18.473 19.000 -0.004 0.000 0.819 74 A HN 0.345 nan 8.150 nan 0.000 0.442 75 I N -0.481 120.097 120.570 0.013 0.000 2.179 75 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 75 I C 2.369 178.505 176.117 0.031 0.000 1.088 75 I CA 1.187 62.501 61.300 0.024 0.000 1.357 75 I CB -0.299 37.711 38.000 0.018 0.000 1.051 75 I HN 0.155 nan 8.210 nan 0.000 0.409 76 V N 0.674 120.602 119.914 0.024 0.000 2.295 76 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 76 V C 2.048 178.168 176.094 0.043 0.000 1.049 76 V CA 2.074 64.392 62.300 0.030 0.000 1.024 76 V CB -0.680 31.155 31.823 0.021 0.000 0.648 76 V HN 0.401 nan 8.190 nan 0.000 0.447 77 D N -0.287 120.136 120.400 0.038 0.000 2.144 77 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 77 D C 1.372 177.725 176.300 0.089 0.000 0.984 77 D CA 0.935 54.965 54.000 0.051 0.000 0.834 77 D CB -0.377 40.435 40.800 0.020 0.000 0.955 77 D HN 0.417 nan 8.370 nan 0.000 0.465 81 F N 4.140 124.093 119.950 0.006 0.000 2.084 81 F HA 0.252 4.779 4.527 -0.000 0.000 0.296 81 F C 0.966 176.768 175.800 0.003 0.000 1.111 81 F CA 0.506 58.509 58.000 0.005 0.000 1.224 81 F CB -0.204 38.801 39.000 0.008 0.000 0.991 81 F HN -0.008 nan 8.300 nan 0.000 0.471 82 I N 0.173 120.688 120.570 -0.091 0.000 2.692 82 I HA 0.035 4.205 4.170 -0.000 0.000 0.284 82 I C 1.032 177.046 176.117 -0.172 0.000 1.159 82 I CA -0.288 60.888 61.300 -0.206 0.000 1.423 82 I CB 0.741 38.716 38.000 -0.042 0.000 1.380 82 I HN 0.125 nan 8.210 nan 0.000 0.580 83 K N 4.283 124.565 120.400 -0.198 0.000 2.217 83 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 83 K C 0.978 177.522 176.600 -0.094 0.000 1.051 83 K CA 0.771 56.975 56.287 -0.139 0.000 0.952 83 K CB -0.114 32.303 32.500 -0.139 0.000 0.736 83 K HN 0.855 nan 8.250 nan 0.000 0.453 84 A N 2.499 125.265 122.820 -0.090 0.000 2.511 84 A HA 0.006 4.326 4.320 -0.000 0.000 0.242 84 A C -0.462 177.079 177.584 -0.071 0.000 1.069 84 A CA -0.204 51.786 52.037 -0.079 0.000 0.763 84 A CB 0.126 19.078 19.000 -0.079 0.000 1.001 84 A HN 0.085 nan 8.150 nan 0.000 0.498 85 D N 1.090 121.445 120.400 -0.075 0.000 2.382 85 D HA 0.343 4.983 4.640 -0.000 0.000 0.245 85 D C -0.348 175.897 176.300 -0.092 0.000 1.120 85 D CA 0.309 54.268 54.000 -0.068 0.000 0.890 85 D CB 1.273 42.035 40.800 -0.062 0.000 1.201 85 D HN 0.144 nan 8.370 nan 0.000 0.433 86 V N 3.869 123.746 119.914 -0.061 0.000 2.293 86 V HA 0.112 4.232 4.120 -0.000 0.000 0.275 86 V C 0.435 176.509 176.094 -0.035 0.000 1.021 86 V CA -0.783 61.481 62.300 -0.060 0.000 0.815 86 V CB 0.765 32.578 31.823 -0.016 0.000 1.025 86 V HN 0.337 nan 8.190 nan 0.000 0.448 87 Q N 2.557 122.322 119.800 -0.058 0.000 2.392 87 Q HA 0.445 4.784 4.340 -0.000 0.000 0.262 87 Q C 0.293 176.330 176.000 0.061 0.000 1.003 87 Q CA -0.072 55.765 55.803 0.056 0.000 0.888 87 Q CB 1.046 29.872 28.738 0.146 0.000 1.260 87 Q HN 0.826 nan 8.270 nan 0.000 0.435 88 T N -1.275 113.346 114.554 0.112 0.000 2.893 88 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 88 T C -0.614 174.147 174.700 0.102 0.000 1.027 88 T CA -0.782 61.356 62.100 0.062 0.000 0.988 88 T CB 0.838 69.750 68.868 0.073 0.000 1.043 88 T HN 0.366 nan 8.240 nan 0.000 0.461 89 I N 2.559 123.102 120.570 -0.045 0.000 2.468 89 I HA 0.447 4.617 4.170 -0.000 0.000 0.285 89 I C 0.058 176.212 176.117 0.062 0.000 1.039 89 I CA -0.756 60.528 61.300 -0.026 0.000 1.074 89 I CB 2.008 39.766 38.000 -0.404 0.000 1.228 89 I HN 0.556 nan 8.210 nan 0.000 0.436 95 A N 1.755 124.475 122.820 -0.166 0.000 2.449 95 A HA 0.974 5.294 4.320 -0.000 0.000 0.302 95 A C 0.348 177.783 177.584 -0.247 0.000 1.048 95 A CA 0.286 52.177 52.037 -0.243 0.000 0.708 95 A CB 0.686 19.620 19.000 -0.111 0.000 1.274 95 A HN 2.614 nan 8.150 nan 0.000 0.410 99 T N 0.343 114.665 114.554 -0.386 0.000 2.821 99 T HA 0.014 4.364 4.350 -0.000 0.000 0.267 99 T C 2.262 176.824 174.700 -0.231 0.000 1.046 99 T CA 1.944 63.733 62.100 -0.519 0.000 1.139 99 T CB -0.349 68.013 68.868 -0.844 0.000 0.871 99 T HN 0.169 nan 8.240 nan 0.000 0.454 100 V N 1.247 121.050 119.914 -0.185 0.000 2.343 100 V HA -0.062 4.057 4.120 -0.000 0.000 0.247 100 V C 2.633 178.709 176.094 -0.030 0.000 1.051 100 V CA 1.535 63.784 62.300 -0.086 0.000 1.036 100 V CB -0.605 31.170 31.823 -0.079 0.000 0.654 100 V HN 0.482 nan 8.190 nan 0.000 0.451 101 I N 0.090 120.636 120.570 -0.040 0.000 2.193 101 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 101 I C 2.640 178.773 176.117 0.026 0.000 1.084 101 I CA 1.454 62.752 61.300 -0.004 0.000 1.365 101 I CB -0.553 37.440 38.000 -0.011 0.000 1.064 101 I HN 0.251 nan 8.210 nan 0.000 0.410 102 A N 0.498 123.338 122.820 0.032 0.000 1.902 102 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 102 A C 2.429 180.089 177.584 0.128 0.000 1.181 102 A CA 2.193 54.285 52.037 0.092 0.000 0.623 102 A CB -0.943 18.142 19.000 0.142 0.000 0.818 102 A HN 0.519 nan 8.150 nan 0.000 0.443 103 S N -0.676 115.118 115.700 0.158 0.000 2.515 103 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 103 S C 1.374 176.059 174.600 0.141 0.000 0.987 103 S CA 1.139 59.465 58.200 0.209 0.000 0.936 103 S CB -0.378 63.015 63.200 0.322 0.000 0.766 103 S HN 0.346 nan 8.310 nan 0.000 0.528 104 S N 1.442 117.198 115.700 0.093 0.000 2.671 104 S HA 0.345 4.815 4.470 -0.000 0.000 0.220 104 S C 1.067 175.696 174.600 0.049 0.000 0.951 104 S CA -0.013 58.227 58.200 0.067 0.000 0.932 104 S CB -0.274 62.958 63.200 0.053 0.000 0.777 104 S HN 0.749 nan 8.310 nan 0.000 0.508 105 G N 1.393 110.223 108.800 0.050 0.000 2.544 105 G HA2 0.476 4.435 3.960 -0.000 0.000 0.242 105 G HA3 0.476 4.435 3.960 -0.000 0.000 0.242 105 G C 0.158 175.066 174.900 0.014 0.000 1.247 105 G CA -0.384 44.735 45.100 0.032 0.000 0.840 105 G HN 0.484 nan 8.290 nan 0.000 0.578 106 A N 1.227 124.049 122.820 0.003 0.000 2.600 106 A HA 0.232 4.551 4.320 -0.000 0.000 0.244 106 A C 0.931 178.502 177.584 -0.021 0.000 1.016 106 A CA 0.430 52.462 52.037 -0.009 0.000 0.778 106 A CB -0.044 18.947 19.000 -0.015 0.000 0.920 106 A HN 0.782 nan 8.150 nan 0.000 0.513 107 K N 2.391 122.777 120.400 -0.022 0.000 2.448 107 K HA 0.399 4.719 4.320 -0.000 0.000 0.278 107 K C 1.297 177.864 176.600 -0.054 0.000 1.009 107 K CA 1.354 57.618 56.287 -0.038 0.000 0.995 107 K CB 0.066 32.550 32.500 -0.026 0.000 0.917 107 K HN 1.794 nan 8.250 nan 0.000 0.481 108 G N 3.817 112.561 108.800 -0.093 0.000 2.234 108 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 108 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 108 G C 0.115 174.903 174.900 -0.186 0.000 0.997 108 G CA 0.425 45.459 45.100 -0.110 0.000 0.623 108 G HN 0.576 nan 8.290 nan 0.000 0.514 109 K N 0.299 120.586 120.400 -0.189 0.000 2.972 109 K HA 0.283 4.603 4.320 -0.000 0.000 0.209 109 K C 0.107 176.573 176.600 -0.223 0.000 1.128 109 K CA -0.412 55.787 56.287 -0.147 0.000 1.024 109 K CB 0.966 33.525 32.500 0.098 0.000 0.754 109 K HN 0.280 nan 8.250 nan 0.000 0.454 110 R N 0.640 120.843 120.500 -0.495 0.000 2.343 110 R HA 0.474 4.814 4.340 -0.000 0.000 0.320 110 R C -0.810 175.192 176.300 -0.496 0.000 0.956 110 R CA -0.435 55.498 56.100 -0.277 0.000 0.836 110 R CB 0.782 31.021 30.300 -0.101 0.000 1.151 110 R HN -0.075 nan 8.270 nan 0.000 0.450 114 P HA -0.055 nan 4.420 nan 0.000 0.221 114 P C 0.367 177.698 177.300 0.052 0.000 1.150 114 P CA 1.144 64.280 63.100 0.059 0.000 0.800 114 P CB 0.298 32.026 31.700 0.048 0.000 0.787 115 N N -0.462 118.265 118.700 0.045 0.000 2.230 115 N HA 0.165 4.905 4.740 -0.000 0.000 0.202 115 N C 0.716 176.245 175.510 0.032 0.000 1.119 115 N CA -0.062 53.007 53.050 0.031 0.000 0.851 115 N CB 0.521 39.016 38.487 0.014 0.000 0.990 115 N HN 0.106 nan 8.380 nan 0.000 0.497 116 A N 1.101 123.958 122.820 0.061 0.000 2.429 116 A HA 0.195 4.515 4.320 -0.000 0.000 0.242 116 A C 0.376 178.026 177.584 0.110 0.000 1.088 116 A CA 0.309 52.396 52.037 0.082 0.000 0.784 116 A CB 0.601 19.677 19.000 0.126 0.000 1.038 116 A HN 0.169 nan 8.150 nan 0.000 0.501 117 E N -1.193 119.089 120.200 0.137 0.000 2.343 117 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 117 E C -1.777 175.112 176.600 0.481 0.000 0.895 117 E CA -0.352 56.204 56.400 0.260 0.000 0.767 117 E CB 2.069 31.832 29.700 0.104 0.000 1.248 117 E HN 0.631 nan 8.360 nan 0.000 0.440 121 H N 5.112 124.018 119.070 -0.273 0.000 3.094 121 H HA 0.229 4.785 4.556 -0.000 0.000 0.320 121 H C -0.351 174.856 175.328 -0.202 0.000 1.000 121 H CA 1.381 57.297 56.048 -0.219 0.000 1.413 121 H CB 0.712 30.331 29.762 -0.237 0.000 1.405 121 H HN 0.233 nan 8.280 nan 0.000 0.586 122 Q N 7.367 126.772 119.800 -0.659 0.000 2.413 122 Q HA 0.271 4.610 4.340 -0.000 0.000 0.258 122 Q C -2.140 173.437 176.000 -0.706 0.000 1.037 122 Q CA -1.952 53.530 55.803 -0.535 0.000 0.764 122 Q CB 1.349 29.915 28.738 -0.286 0.000 1.217 122 Q HN 0.689 nan 8.270 nan 0.000 0.490 140 P HA -0.053 nan 4.420 nan 0.000 0.221 140 P C 0.953 178.273 177.300 0.033 0.000 1.150 140 P CA 1.350 64.467 63.100 0.028 0.000 0.800 140 P CB 0.397 32.109 31.700 0.020 0.000 0.787 141 E N -1.748 118.481 120.200 0.049 0.000 2.106 141 E HA -0.184 4.165 4.350 -0.000 0.000 0.192 141 E C 2.034 178.682 176.600 0.081 0.000 0.984 141 E CA 0.962 57.392 56.400 0.050 0.000 0.806 141 E CB -1.082 28.647 29.700 0.047 0.000 0.750 141 E HN 0.478 nan 8.360 nan 0.000 0.458 142 H N 0.063 119.129 119.070 -0.007 0.000 2.436 142 H HA 0.075 4.631 4.556 -0.000 0.000 0.294 142 H C 1.827 177.149 175.328 -0.010 0.000 1.048 142 H CA 0.710 56.753 56.048 -0.008 0.000 1.353 142 H CB 0.175 29.931 29.762 -0.009 0.000 1.414 142 H HN 0.130 nan 8.280 nan 0.000 0.536 143 L N 0.401 121.567 121.223 -0.096 0.000 2.056 143 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 143 L C 2.724 179.524 176.870 -0.118 0.000 1.078 143 L CA 0.643 55.397 54.840 -0.143 0.000 0.749 143 L CB -0.355 41.667 42.059 -0.061 0.000 0.901 143 L HN 0.256 nan 8.230 nan 0.000 0.433 144 L N -0.180 121.007 121.223 -0.060 0.000 2.042 144 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 144 L C 2.795 179.632 176.870 -0.054 0.000 1.076 144 L CA 1.370 56.187 54.840 -0.039 0.000 0.749 144 L CB -0.446 41.605 42.059 -0.013 0.000 0.893 144 L HN 0.264 nan 8.230 nan 0.000 0.432 145 K N -0.340 120.023 120.400 -0.062 0.000 2.057 145 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 145 K C 2.161 178.708 176.600 -0.088 0.000 1.049 145 K CA 2.010 58.268 56.287 -0.048 0.000 0.931 145 K CB -0.107 32.403 32.500 0.017 0.000 0.714 145 K HN 0.422 nan 8.250 nan 0.000 0.440 146 T N -1.402 113.039 114.554 -0.189 0.000 2.904 146 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 146 T C 1.960 176.597 174.700 -0.106 0.000 1.059 146 T CA 0.780 62.779 62.100 -0.168 0.000 1.137 146 T CB -0.094 68.618 68.868 -0.259 0.000 0.879 146 T HN 0.225 nan 8.240 nan 0.000 0.467 147 R N 0.952 121.394 120.500 -0.097 0.000 2.092 147 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 147 R C 2.244 178.530 176.300 -0.025 0.000 1.119 147 R CA 1.629 57.693 56.100 -0.060 0.000 0.970 147 R CB -0.407 29.868 30.300 -0.042 0.000 0.864 147 R HN 0.624 nan 8.270 nan 0.000 0.440 148 N N -0.994 117.690 118.700 -0.027 0.000 2.166 148 N HA -0.123 4.616 4.740 -0.000 0.000 0.186 148 N C 1.390 176.896 175.510 -0.007 0.000 1.019 148 N CA 1.720 54.761 53.050 -0.017 0.000 0.856 148 N CB -0.069 38.401 38.487 -0.028 0.000 0.993 148 N HN 0.133 nan 8.380 nan 0.000 0.426 149 T N 1.355 115.899 114.554 -0.016 0.000 2.746 149 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 149 T C 1.923 176.622 174.700 -0.001 0.000 1.039 149 T CA 0.799 62.895 62.100 -0.008 0.000 1.142 149 T CB -0.187 68.671 68.868 -0.016 0.000 0.866 149 T HN 0.153 nan 8.240 nan 0.000 0.444 150 L N 0.501 121.715 121.223 -0.014 0.000 2.056 150 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 150 L C 2.684 179.563 176.870 0.015 0.000 1.078 150 L CA 1.384 56.215 54.840 -0.016 0.000 0.749 150 L CB -0.563 41.466 42.059 -0.050 0.000 0.901 150 L HN 0.304 nan 8.230 nan 0.000 0.433 151 E N 0.250 120.468 120.200 0.030 0.000 2.150 151 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 151 E C 2.105 178.755 176.600 0.084 0.000 0.985 151 E CA 0.885 57.330 56.400 0.074 0.000 0.814 151 E CB 0.065 29.826 29.700 0.101 0.000 0.752 151 E HN 0.331 nan 8.360 nan 0.000 0.466 152 K N 1.233 121.665 120.400 0.054 0.000 2.026 152 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 152 K C 2.035 178.675 176.600 0.066 0.000 1.048 152 K CA 1.123 57.441 56.287 0.052 0.000 0.929 152 K CB -0.073 32.445 32.500 0.030 0.000 0.713 152 K HN 0.020 nan 8.250 nan 0.000 0.439 153 I N 1.210 121.817 120.570 0.060 0.000 2.286 153 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 153 I C 2.175 178.366 176.117 0.124 0.000 1.115 153 I CA 1.038 62.381 61.300 0.072 0.000 1.392 153 I CB -0.157 37.872 38.000 0.049 0.000 1.065 153 I HN 0.206 nan 8.210 nan 0.000 0.418 154 L N 0.269 121.584 121.223 0.153 0.000 2.046 154 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 154 L C 2.821 179.897 176.870 0.344 0.000 1.077 154 L CA 1.392 56.413 54.840 0.301 0.000 0.747 154 L CB -0.647 41.573 42.059 0.269 0.000 0.896 154 L HN 0.252 nan 8.230 nan 0.000 0.432 155 A N -0.112 122.835 122.820 0.211 0.000 1.898 155 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 155 A C 2.123 179.757 177.584 0.083 0.000 1.181 155 A CA 1.576 53.695 52.037 0.137 0.000 0.620 155 A CB -0.441 18.619 19.000 0.100 0.000 0.819 155 A HN 0.459 nan 8.150 nan 0.000 0.442 156 E N 0.082 120.331 120.200 0.081 0.000 2.085 156 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 156 E C 1.561 178.196 176.600 0.057 0.000 0.994 156 E CA 1.320 57.754 56.400 0.056 0.000 0.801 156 E CB -0.258 29.473 29.700 0.053 0.000 0.743 156 E HN 0.541 nan 8.360 nan 0.000 0.453 157 N N 0.059 118.821 118.700 0.104 0.000 2.396 157 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 157 N C 1.737 177.283 175.510 0.060 0.000 1.028 157 N CA 1.325 54.446 53.050 0.118 0.000 0.893 157 N CB 0.079 38.700 38.487 0.223 0.000 0.967 157 N HN 0.145 nan 8.380 nan 0.000 0.440 158 S N -1.881 113.811 115.700 -0.012 0.000 2.497 158 S HA 0.292 4.762 4.470 -0.000 0.000 0.218 158 S C 1.509 176.009 174.600 -0.166 0.000 1.023 158 S CA 0.421 58.486 58.200 -0.225 0.000 0.913 158 S CB 0.396 63.255 63.200 -0.567 0.000 0.800 158 S HN 0.301 nan 8.310 nan 0.000 0.505 159 G N 1.164 109.909 108.800 -0.092 0.000 2.148 159 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 159 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 159 G C -0.141 174.694 174.900 -0.108 0.000 0.981 159 G CA 0.224 45.272 45.100 -0.087 0.000 0.670 159 G HN 0.535 nan 8.290 nan 0.000 0.528 160 Q N 0.234 119.965 119.800 -0.115 0.000 2.248 160 Q HA 0.653 4.993 4.340 -0.000 0.000 0.263 160 Q C 0.848 176.828 176.000 -0.034 0.000 1.007 160 Q CA 0.102 55.832 55.803 -0.122 0.000 0.877 160 Q CB 1.748 30.355 28.738 -0.218 0.000 1.315 160 Q HN 0.669 nan 8.270 nan 0.000 0.454 164 K N 1.417 121.876 120.400 0.098 0.000 2.103 164 K HA 0.010 4.329 4.320 -0.000 0.000 0.204 164 K C 1.893 178.600 176.600 0.179 0.000 1.052 164 K CA 1.239 57.586 56.287 0.101 0.000 0.945 164 K CB 0.221 32.739 32.500 0.031 0.000 0.722 164 K HN 0.058 nan 8.250 nan 0.000 0.443 165 V N 1.013 121.056 119.914 0.214 0.000 2.332 165 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 165 V C 2.355 178.577 176.094 0.212 0.000 1.055 165 V CA 2.338 64.807 62.300 0.281 0.000 1.038 165 V CB -0.718 31.272 31.823 0.277 0.000 0.651 165 V HN 0.505 nan 8.190 nan 0.000 0.450 166 H N 0.520 119.650 119.070 0.101 0.000 2.387 166 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 166 H C 2.106 177.476 175.328 0.069 0.000 1.090 166 H CA 1.792 57.882 56.048 0.070 0.000 1.332 166 H CB -0.214 29.577 29.762 0.048 0.000 1.386 166 H HN 0.360 nan 8.280 nan 0.000 0.516 167 A N 0.378 123.213 122.820 0.025 0.000 1.902 167 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 167 A C 1.968 179.533 177.584 -0.032 0.000 1.181 167 A CA 1.837 53.855 52.037 -0.032 0.000 0.623 167 A CB -0.325 18.702 19.000 0.046 0.000 0.818 167 A HN 0.538 nan 8.150 nan 0.000 0.443 168 D N -0.151 120.281 120.400 0.052 0.000 2.234 168 D HA 0.100 4.740 4.640 -0.000 0.000 0.205 168 D C 2.034 178.336 176.300 0.004 0.000 0.962 168 D CA 1.204 55.244 54.000 0.067 0.000 0.855 168 D CB -0.328 40.590 40.800 0.196 0.000 0.951 168 D HN 0.424 nan 8.370 nan 0.000 0.500 169 A N 0.718 123.537 122.820 -0.002 0.000 2.066 169 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 169 A C 1.897 179.502 177.584 0.034 0.000 1.157 169 A CA 0.728 52.767 52.037 0.003 0.000 0.670 169 A CB -0.345 18.661 19.000 0.010 0.000 0.804 169 A HN 0.084 nan 8.150 nan 0.000 0.453 170 E N -0.125 120.024 120.200 -0.085 0.000 2.512 170 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 170 E C -0.131 176.375 176.600 -0.157 0.000 1.083 170 E CA 0.055 56.385 56.400 -0.116 0.000 0.873 170 E CB 0.047 29.615 29.700 -0.219 0.000 0.897 170 E HN 0.579 nan 8.360 nan 0.000 0.514 171 R N -0.366 120.037 120.500 -0.162 0.000 2.854 171 R HA 0.277 4.617 4.340 -0.000 0.000 0.271 171 R C -0.843 175.296 176.300 -0.269 0.000 0.994 171 R CA -0.750 55.236 56.100 -0.192 0.000 0.945 171 R CB 0.963 31.202 30.300 -0.102 0.000 1.194 171 R HN -0.167 nan 8.270 nan 0.000 0.476 172 D N 1.106 121.345 120.400 -0.268 0.000 2.894 172 D HA 0.062 4.702 4.640 -0.000 0.000 0.248 172 D C -0.755 175.413 176.300 -0.220 0.000 1.291 172 D CA -0.145 53.673 54.000 -0.304 0.000 0.840 172 D CB -0.136 40.501 40.800 -0.271 0.000 1.044 172 D HN 0.444 nan 8.370 nan 0.000 0.484 173 N N -0.958 117.639 118.700 -0.172 0.000 2.438 173 N HA 0.299 5.039 4.740 -0.000 0.000 0.282 173 N C -0.304 175.141 175.510 -0.108 0.000 1.037 173 N CA -0.746 52.265 53.050 -0.065 0.000 0.942 173 N CB 0.936 39.427 38.487 0.007 0.000 1.136 173 N HN -0.034 nan 8.380 nan 0.000 0.481 177 A N 0.582 123.449 122.820 0.079 0.000 1.978 177 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 177 A C 2.088 179.692 177.584 0.032 0.000 1.170 177 A CA 2.488 54.556 52.037 0.051 0.000 0.636 177 A CB -1.096 17.940 19.000 0.060 0.000 0.810 177 A HN 0.872 nan 8.150 nan 0.000 0.448 178 Q N 0.015 119.841 119.800 0.043 0.000 2.079 178 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 178 Q C 1.827 177.853 176.000 0.045 0.000 0.974 178 Q CA 2.159 57.984 55.803 0.037 0.000 0.840 178 Q CB -0.343 28.417 28.738 0.038 0.000 0.898 178 Q HN 0.752 nan 8.270 nan 0.000 0.430 179 E N -1.170 119.070 120.200 0.066 0.000 2.153 179 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 179 E C 1.762 178.431 176.600 0.114 0.000 0.988 179 E CA 1.528 57.987 56.400 0.099 0.000 0.811 179 E CB 0.045 29.817 29.700 0.121 0.000 0.746 179 E HN 0.384 nan 8.360 nan 0.000 0.466 180 T N 1.227 115.810 114.554 0.048 0.000 2.857 180 T HA -0.101 4.248 4.350 -0.000 0.000 0.266 180 T C 1.826 176.517 174.700 -0.015 0.000 1.048 180 T CA 0.649 62.731 62.100 -0.029 0.000 1.139 180 T CB -0.113 68.595 68.868 -0.266 0.000 0.874 180 T HN 0.067 nan 8.240 nan 0.000 0.455 181 L N 1.337 122.549 121.223 -0.018 0.000 2.056 181 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 181 L C 2.250 179.108 176.870 -0.021 0.000 1.078 181 L CA 1.799 56.622 54.840 -0.028 0.000 0.749 181 L CB -0.474 41.572 42.059 -0.020 0.000 0.901 181 L HN 0.171 nan 8.230 nan 0.000 0.433 182 E N -1.496 118.707 120.200 0.005 0.000 2.110 182 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 182 E C 2.020 178.599 176.600 -0.035 0.000 0.988 182 E CA 1.583 57.976 56.400 -0.010 0.000 0.804 182 E CB -0.302 29.404 29.700 0.010 0.000 0.745 182 E HN 0.610 nan 8.360 nan 0.000 0.458 183 Y N -0.376 119.856 120.300 -0.113 0.000 2.293 183 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 183 Y C 1.638 177.312 175.900 -0.376 0.000 1.137 183 Y CA 1.506 59.485 58.100 -0.202 0.000 1.202 183 Y CB 0.418 38.796 38.460 -0.137 0.000 0.990 183 Y HN 0.165 nan 8.280 nan 0.000 0.537 184 G N -2.258 106.461 108.800 -0.135 0.000 2.184 184 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.206 184 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.206 184 G C 0.783 175.560 174.900 -0.205 0.000 0.995 184 G CA 0.112 45.090 45.100 -0.203 0.000 0.651 184 G HN 0.410 nan 8.290 nan 0.000 0.511 185 F N 1.132 121.079 119.950 -0.006 0.000 2.259 185 F HA 0.303 4.830 4.527 -0.000 0.000 0.298 185 F C 1.862 177.592 175.800 -0.118 0.000 1.088 185 F CA 1.139 59.097 58.000 -0.071 0.000 1.358 185 F CB 0.044 38.928 39.000 -0.193 0.000 1.040 185 F HN 0.448 nan 8.300 nan 0.000 0.505 186 I N -3.814 116.747 120.570 -0.016 0.000 3.133 186 I HA 0.421 4.591 4.170 -0.000 0.000 0.311 186 I C 0.001 176.052 176.117 -0.111 0.000 1.072 186 I CA -0.811 60.446 61.300 -0.072 0.000 1.015 186 I CB 1.618 39.566 38.000 -0.086 0.000 1.233 186 I HN -0.279 nan 8.210 nan 0.000 0.473 187 D N 0.425 120.710 120.400 -0.191 0.000 2.455 187 D HA 0.222 4.862 4.640 -0.000 0.000 0.228 187 D C -0.312 175.880 176.300 -0.180 0.000 1.070 187 D CA 0.664 54.541 54.000 -0.205 0.000 0.881 187 D CB 0.903 41.533 40.800 -0.283 0.000 1.087 187 D HN 0.629 nan 8.370 nan 0.000 0.498 188 E N 0.206 120.289 120.200 -0.195 0.000 2.352 188 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 188 E C -0.619 176.023 176.600 0.070 0.000 0.930 188 E CA -0.464 55.914 56.400 -0.037 0.000 0.765 188 E CB 2.739 32.464 29.700 0.041 0.000 1.219 188 E HN -0.120 nan 8.360 nan 0.000 0.434 192 N N 1.442 120.158 118.700 0.027 0.000 2.415 192 N HA 0.156 4.896 4.740 -0.000 0.000 0.246 192 N C -0.312 175.208 175.510 0.015 0.000 1.078 192 N CA -0.126 52.936 53.050 0.020 0.000 0.942 192 N CB 0.276 38.774 38.487 0.019 0.000 1.140 192 N HN 0.510 nan 8.380 nan 0.000 0.501 193 N N 1.350 120.057 118.700 0.012 0.000 2.322 193 N HA 0.049 4.789 4.740 -0.000 0.000 0.194 193 N C -0.140 175.372 175.510 0.005 0.000 1.126 193 N CA 0.134 53.188 53.050 0.008 0.000 0.845 193 N CB 0.357 38.847 38.487 0.005 0.000 0.976 193 N HN 0.398 nan 8.380 nan 0.000 0.475 194 S N 0.160 115.863 115.700 0.005 0.000 2.679 194 S HA 0.258 4.727 4.470 -0.000 0.000 0.233 194 S C 0.802 175.404 174.600 0.004 0.000 0.951 194 S CA -0.073 58.129 58.200 0.003 0.000 0.973 194 S CB 0.383 63.584 63.200 0.002 0.000 0.778 194 S HN 0.184 nan 8.310 nan 0.000 0.477 195 L N 0.000 121.227 121.223 0.006 0.000 2.949 195 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 195 L CA 0.000 54.844 54.840 0.006 0.000 0.813 195 L CB 0.000 42.064 42.059 0.009 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502