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 3aj1_1_E DATA FIRST_RESID 2 DATA SEQUENCE TIFEKKPDFT LFLQTLSWEI DDQVGIEVRN ELLREVGRGX GTRIXPPPCQ DATA SEQUENCE TVDKLQIELN ALLALIGWGT VTLELLSEDQ SLRIVHENLP QVGSAGEPSG DATA SEQUENCE TWLAPVLEGL YGRWVTSQAG AFGDYVVTRD VDAEDLNAVP RQTIIXYXRV DATA SEQUENCE RSSAT 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.604 174.700 -0.160 0.000 1.109 2 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 3 I N 4.887 125.316 120.570 -0.236 0.000 2.581 3 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 3 I C 0.650 176.560 176.117 -0.344 0.000 1.047 3 I CA -1.060 59.949 61.300 -0.484 0.000 1.374 3 I CB 0.499 38.238 38.000 -0.435 0.000 1.423 3 I HN 0.495 nan 8.210 nan 0.000 0.549 4 F N 1.850 121.796 119.950 -0.006 0.000 2.471 4 F HA 0.383 4.910 4.527 -0.000 0.000 0.353 4 F C 0.933 176.727 175.800 -0.010 0.000 1.113 4 F CA -0.672 57.322 58.000 -0.010 0.000 1.262 4 F CB 0.071 39.063 39.000 -0.013 0.000 1.146 4 F HN 0.404 nan 8.300 nan 0.000 0.578 5 E N 0.896 121.200 120.200 0.173 0.000 2.057 5 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 5 E C 0.257 176.920 176.600 0.107 0.000 0.959 5 E CA 0.570 57.028 56.400 0.096 0.000 0.828 5 E CB 0.002 29.730 29.700 0.046 0.000 0.800 5 E HN 0.605 nan 8.360 nan 0.000 0.460 6 K N 1.318 121.766 120.400 0.080 0.000 2.368 6 K HA 0.030 4.350 4.320 -0.000 0.000 0.282 6 K C -0.394 176.229 176.600 0.038 0.000 1.035 6 K CA -0.216 56.096 56.287 0.041 0.000 0.973 6 K CB 0.497 33.000 32.500 0.005 0.000 0.957 6 K HN -0.259 nan 8.250 nan 0.000 0.474 7 K N 4.706 125.121 120.400 0.026 0.000 2.350 7 K HA 0.178 4.498 4.320 -0.000 0.000 0.279 7 K C -2.390 174.151 176.600 -0.098 0.000 1.027 7 K CA -1.505 54.781 56.287 -0.001 0.000 0.969 7 K CB 0.660 33.180 32.500 0.034 0.000 0.954 7 K HN 0.379 nan 8.250 nan 0.000 0.474 8 P HA 0.019 nan 4.420 nan 0.000 0.268 8 P C -1.118 175.875 177.300 -0.511 0.000 1.205 8 P CA -0.134 62.720 63.100 -0.411 0.000 0.771 8 P CB 0.531 31.872 31.700 -0.598 0.000 0.858 9 D N 1.199 121.325 120.400 -0.457 0.000 2.193 9 D HA 0.224 4.864 4.640 -0.000 0.000 0.244 9 D C -0.322 175.719 176.300 -0.433 0.000 1.064 9 D CA -0.373 53.432 54.000 -0.325 0.000 0.845 9 D CB 0.443 41.160 40.800 -0.139 0.000 1.148 9 D HN 0.143 nan 8.370 nan 0.000 0.464 10 F N 1.105 121.090 119.950 0.058 0.000 2.695 10 F HA 0.084 4.611 4.527 0.000 0.000 0.303 10 F C 2.301 178.188 175.800 0.145 0.000 1.091 10 F CA -0.141 57.929 58.000 0.118 0.000 1.300 10 F CB -0.083 39.002 39.000 0.142 0.000 1.071 10 F HN 0.306 nan 8.300 nan 0.000 0.578 11 T N 1.664 116.334 114.554 0.192 0.000 2.592 11 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 11 T C 2.209 176.954 174.700 0.076 0.000 1.060 11 T CA 1.613 63.777 62.100 0.107 0.000 1.167 11 T CB -0.505 68.388 68.868 0.042 0.000 0.863 11 T HN 0.208 nan 8.240 nan 0.000 0.431 12 L N 0.123 121.385 121.223 0.064 0.000 2.017 12 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 12 L C 2.325 179.227 176.870 0.054 0.000 1.073 12 L CA 1.946 56.801 54.840 0.024 0.000 0.745 12 L CB -0.779 41.288 42.059 0.013 0.000 0.894 12 L HN 0.307 nan 8.230 nan 0.000 0.432 13 F N 0.305 120.265 119.950 0.018 0.000 2.171 13 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 13 F C 2.123 177.927 175.800 0.007 0.000 1.090 13 F CA 1.363 59.386 58.000 0.039 0.000 1.293 13 F CB -0.230 38.853 39.000 0.139 0.000 1.013 13 F HN 0.034 nan 8.300 nan 0.000 0.486 14 L N 0.502 121.687 121.223 -0.064 0.000 2.141 14 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 14 L C 2.414 179.083 176.870 -0.334 0.000 1.094 14 L CA 1.560 56.264 54.840 -0.228 0.000 0.763 14 L CB -1.106 40.958 42.059 0.009 0.000 0.908 14 L HN 0.256 nan 8.230 nan 0.000 0.437 15 Q N -1.342 118.327 119.800 -0.218 0.000 2.079 15 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 15 Q C 2.093 177.934 176.000 -0.264 0.000 0.974 15 Q CA 2.143 57.812 55.803 -0.222 0.000 0.840 15 Q CB -0.159 28.473 28.738 -0.177 0.000 0.898 15 Q HN 0.683 nan 8.270 nan 0.000 0.430 16 T N -0.711 113.673 114.554 -0.284 0.000 2.851 16 T HA -0.083 4.267 4.350 -0.000 0.000 0.262 16 T C 1.841 176.389 174.700 -0.253 0.000 1.043 16 T CA 0.666 62.615 62.100 -0.251 0.000 1.140 16 T CB -0.359 68.390 68.868 -0.198 0.000 0.872 16 T HN 0.156 nan 8.240 nan 0.000 0.446 17 L N 2.651 123.602 121.223 -0.455 0.000 2.042 17 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 17 L C 2.713 179.379 176.870 -0.340 0.000 1.076 17 L CA 2.363 56.941 54.840 -0.437 0.000 0.749 17 L CB -0.877 40.776 42.059 -0.676 0.000 0.893 17 L HN 0.529 nan 8.230 nan 0.000 0.432 18 S N -1.882 113.474 115.700 -0.574 0.000 2.383 18 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 18 S C 1.777 176.176 174.600 -0.335 0.000 1.026 18 S CA 0.924 58.571 58.200 -0.923 0.000 0.981 18 S CB -1.221 60.896 63.200 -1.805 0.000 0.818 18 S HN 0.595 nan 8.310 nan 0.000 0.472 19 W N 2.054 123.131 121.300 -0.373 0.000 2.354 19 W HA 0.110 4.770 4.660 -0.000 0.000 0.315 19 W C 2.803 179.251 176.519 -0.117 0.000 1.206 19 W CA 1.152 58.379 57.345 -0.198 0.000 1.290 19 W CB -0.856 28.505 29.460 -0.166 0.000 1.152 19 W HN 0.347 nan 8.180 nan 0.000 0.489 20 E N 0.343 120.602 120.200 0.097 0.000 2.077 20 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 20 E C 1.957 178.583 176.600 0.043 0.000 0.989 20 E CA 1.623 58.056 56.400 0.056 0.000 0.800 20 E CB -0.643 29.070 29.700 0.021 0.000 0.746 20 E HN 0.254 nan 8.360 nan 0.000 0.452 21 I N 0.799 121.400 120.570 0.051 0.000 2.179 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 21 I C 1.690 177.864 176.117 0.095 0.000 1.088 21 I CA 1.468 62.828 61.300 0.100 0.000 1.357 21 I CB -0.370 37.749 38.000 0.200 0.000 1.051 21 I HN 0.078 nan 8.210 nan 0.000 0.409 22 D N 0.722 121.181 120.400 0.098 0.000 2.149 22 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 22 D C 1.783 178.075 176.300 -0.014 0.000 0.990 22 D CA 1.312 55.339 54.000 0.046 0.000 0.839 22 D CB -0.451 40.340 40.800 -0.014 0.000 0.948 22 D HN 0.255 nan 8.370 nan 0.000 0.460 23 D N -0.032 120.356 120.400 -0.020 0.000 2.144 23 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 23 D C 1.920 178.223 176.300 0.006 0.000 0.984 23 D CA 0.809 54.801 54.000 -0.013 0.000 0.834 23 D CB 0.081 40.892 40.800 0.017 0.000 0.955 23 D HN 0.277 nan 8.370 nan 0.000 0.465 24 Q N -0.656 119.156 119.800 0.020 0.000 2.250 24 Q HA 0.079 4.419 4.340 -0.000 0.000 0.200 24 Q C 0.601 176.612 176.000 0.018 0.000 0.941 24 Q CA 0.395 56.211 55.803 0.022 0.000 0.872 24 Q CB 1.083 29.839 28.738 0.030 0.000 0.965 24 Q HN 0.227 nan 8.270 nan 0.000 0.480 25 V N -3.774 116.154 119.914 0.023 0.000 3.102 25 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 25 V C 0.048 176.149 176.094 0.012 0.000 1.135 25 V CA -0.895 61.415 62.300 0.017 0.000 1.022 25 V CB 1.273 33.110 31.823 0.022 0.000 1.056 25 V HN 0.092 nan 8.190 nan 0.000 0.436 26 G N 0.154 108.955 108.800 0.001 0.000 2.580 26 G HA2 0.457 4.417 3.960 -0.000 0.000 0.278 26 G HA3 0.457 4.417 3.960 -0.000 0.000 0.278 26 G C 0.522 175.418 174.900 -0.007 0.000 1.212 26 G CA -0.338 44.758 45.100 -0.006 0.000 0.939 26 G HN 0.867 nan 8.290 nan 0.000 0.513 27 I N -0.559 120.002 120.570 -0.015 0.000 2.181 27 I HA -0.240 3.930 4.170 -0.000 0.000 0.247 27 I C 2.653 178.745 176.117 -0.041 0.000 1.081 27 I CA 1.709 62.994 61.300 -0.026 0.000 1.340 27 I CB -0.079 37.904 38.000 -0.028 0.000 1.036 27 I HN 0.553 nan 8.210 nan 0.000 0.417 28 E N -0.136 120.045 120.200 -0.032 0.000 2.046 28 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 28 E C 2.311 178.888 176.600 -0.039 0.000 0.982 28 E CA 1.112 57.491 56.400 -0.036 0.000 0.800 28 E CB -0.232 29.453 29.700 -0.026 0.000 0.756 28 E HN 0.258 nan 8.360 nan 0.000 0.449 29 V N 1.065 120.963 119.914 -0.027 0.000 2.427 29 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 29 V C 2.521 178.594 176.094 -0.034 0.000 1.051 29 V CA 1.990 64.276 62.300 -0.024 0.000 1.048 29 V CB -0.522 31.295 31.823 -0.009 0.000 0.666 29 V HN 0.265 nan 8.190 nan 0.000 0.456 30 R N 0.522 121.000 120.500 -0.036 0.000 2.081 30 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 30 R C 2.091 178.297 176.300 -0.157 0.000 1.131 30 R CA 2.051 58.113 56.100 -0.063 0.000 0.960 30 R CB -0.322 29.965 30.300 -0.022 0.000 0.856 30 R HN 0.482 nan 8.270 nan 0.000 0.436 31 N N 0.800 119.410 118.700 -0.150 0.000 2.188 31 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 31 N C 1.549 176.980 175.510 -0.132 0.000 1.018 31 N CA 1.294 54.241 53.050 -0.172 0.000 0.858 31 N CB -0.240 38.169 38.487 -0.130 0.000 0.989 31 N HN 0.305 nan 8.380 nan 0.000 0.426 32 E N 0.888 121.034 120.200 -0.091 0.000 2.208 32 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 32 E C 1.797 178.353 176.600 -0.073 0.000 0.988 32 E CA 0.166 56.524 56.400 -0.071 0.000 0.828 32 E CB -0.292 29.379 29.700 -0.048 0.000 0.763 32 E HN 0.221 nan 8.360 nan 0.000 0.478 33 L N -0.079 121.098 121.223 -0.078 0.000 2.027 33 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 33 L C 1.659 178.469 176.870 -0.099 0.000 1.074 33 L CA 1.323 56.123 54.840 -0.068 0.000 0.745 33 L CB -0.443 41.589 42.059 -0.045 0.000 0.898 33 L HN 0.246 nan 8.230 nan 0.000 0.433 34 L N 0.204 121.327 121.223 -0.167 0.000 2.156 34 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 34 L C 2.850 179.631 176.870 -0.148 0.000 1.095 34 L CA 1.421 56.138 54.840 -0.205 0.000 0.770 34 L CB -0.936 40.898 42.059 -0.375 0.000 0.914 34 L HN 0.249 nan 8.230 nan 0.000 0.439 35 R N -0.789 119.634 120.500 -0.128 0.000 2.115 35 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 35 R C 1.977 178.218 176.300 -0.098 0.000 1.111 35 R CA 0.954 56.991 56.100 -0.105 0.000 0.976 35 R CB -0.064 30.185 30.300 -0.084 0.000 0.870 35 R HN 0.239 nan 8.270 nan 0.000 0.445 36 E N 0.401 120.551 120.200 -0.084 0.000 2.158 36 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 36 E C 1.815 178.368 176.600 -0.080 0.000 0.982 36 E CA 0.516 56.873 56.400 -0.072 0.000 0.823 36 E CB 0.192 29.860 29.700 -0.053 0.000 0.766 36 E HN -0.004 nan 8.360 nan 0.000 0.468 37 V N 0.074 119.940 119.914 -0.081 0.000 2.307 37 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 37 V C 2.286 178.302 176.094 -0.129 0.000 1.045 37 V CA 1.872 64.124 62.300 -0.081 0.000 1.024 37 V CB -1.214 30.579 31.823 -0.051 0.000 0.651 37 V HN 0.462 nan 8.190 nan 0.000 0.449 38 G N 0.229 108.938 108.800 -0.151 0.000 2.553 38 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 38 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 38 G C 1.703 176.448 174.900 -0.258 0.000 1.195 38 G CA 1.244 46.207 45.100 -0.228 0.000 0.779 38 G HN 0.455 nan 8.290 nan 0.000 0.577 39 R N 0.621 121.009 120.500 -0.186 0.000 2.105 39 R HA -0.012 4.328 4.340 -0.000 0.000 0.239 39 R C 2.027 178.244 176.300 -0.138 0.000 1.135 39 R CA 0.453 56.458 56.100 -0.159 0.000 0.967 39 R CB -0.626 29.614 30.300 -0.101 0.000 0.861 39 R HN 0.372 nan 8.270 nan 0.000 0.442 43 T N -1.688 112.853 114.554 -0.022 0.000 3.107 43 T HA 0.316 4.666 4.350 -0.000 0.000 0.249 43 T C 1.835 176.542 174.700 0.013 0.000 1.096 43 T CA 0.532 62.636 62.100 0.007 0.000 1.012 43 T CB 0.213 69.073 68.868 -0.013 0.000 0.977 43 T HN 0.262 nan 8.240 nan 0.000 0.527 44 R N 0.185 120.692 120.500 0.012 0.000 2.342 44 R HA 0.466 4.806 4.340 -0.000 0.000 0.204 44 R C 0.714 177.031 176.300 0.029 0.000 0.882 44 R CA 0.238 56.342 56.100 0.007 0.000 1.041 44 R CB 0.459 30.747 30.300 -0.021 0.000 1.188 44 R HN 0.512 nan 8.270 nan 0.000 0.598 48 P HA 0.293 nan 4.420 nan 0.000 0.274 48 P C -2.562 174.702 177.300 -0.060 0.000 1.260 48 P CA -1.000 62.058 63.100 -0.070 0.000 0.793 48 P CB -0.718 30.946 31.700 -0.060 0.000 1.048 49 P HA 0.132 nan 4.420 nan 0.000 0.275 49 P C -0.449 176.838 177.300 -0.022 0.000 1.276 49 P CA -0.104 62.982 63.100 -0.023 0.000 0.782 49 P CB -0.049 31.643 31.700 -0.014 0.000 0.851 50 C N 3.645 122.932 119.300 -0.021 0.000 2.405 50 C HA 0.244 4.704 4.460 -0.000 0.000 0.365 50 C C 1.980 176.969 174.990 -0.002 0.000 1.233 50 C CA -0.453 58.555 59.018 -0.018 0.000 2.230 50 C CB 0.958 28.682 27.740 -0.027 0.000 2.443 50 C HN 0.538 nan 8.230 nan 0.000 0.556 51 Q N 0.496 120.296 119.800 0.001 0.000 2.408 51 Q HA 0.078 4.418 4.340 -0.000 0.000 0.205 51 Q C 0.865 176.874 176.000 0.014 0.000 0.919 51 Q CA 0.624 56.433 55.803 0.011 0.000 0.932 51 Q CB 0.180 28.924 28.738 0.010 0.000 1.058 51 Q HN 0.982 nan 8.270 nan 0.000 0.517 52 T N -4.513 110.044 114.554 0.006 0.000 2.865 52 T HA 0.412 4.762 4.350 -0.000 0.000 0.294 52 T C 1.060 175.761 174.700 0.001 0.000 1.119 52 T CA -0.664 61.440 62.100 0.007 0.000 1.007 52 T CB 1.417 70.288 68.868 0.005 0.000 1.225 52 T HN -0.245 nan 8.240 nan 0.000 0.515 53 V N 0.895 120.809 119.914 0.000 0.000 2.343 53 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 53 V C 2.508 178.598 176.094 -0.007 0.000 1.051 53 V CA 2.494 64.790 62.300 -0.006 0.000 1.036 53 V CB -0.934 30.884 31.823 -0.009 0.000 0.654 53 V HN 1.089 nan 8.190 nan 0.000 0.451 54 D N 0.048 120.445 120.400 -0.006 0.000 2.117 54 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 54 D C 2.208 178.501 176.300 -0.012 0.000 0.987 54 D CA 1.447 55.442 54.000 -0.007 0.000 0.829 54 D CB -0.101 40.696 40.800 -0.005 0.000 0.961 54 D HN 0.341 nan 8.370 nan 0.000 0.460 55 K N -0.597 119.795 120.400 -0.013 0.000 2.097 55 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 55 K C 2.024 178.605 176.600 -0.031 0.000 1.049 55 K CA 0.688 56.963 56.287 -0.020 0.000 0.933 55 K CB -0.179 32.310 32.500 -0.018 0.000 0.717 55 K HN 0.179 nan 8.250 nan 0.000 0.442 56 L N 1.645 122.852 121.223 -0.027 0.000 2.056 56 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 56 L C 2.427 179.277 176.870 -0.033 0.000 1.078 56 L CA 1.632 56.449 54.840 -0.037 0.000 0.749 56 L CB -0.450 41.599 42.059 -0.016 0.000 0.901 56 L HN 0.173 nan 8.230 nan 0.000 0.433 57 Q N -0.364 119.429 119.800 -0.011 0.000 2.061 57 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 57 Q C 2.258 178.251 176.000 -0.012 0.000 0.984 57 Q CA 2.629 58.434 55.803 0.002 0.000 0.846 57 Q CB -0.247 28.492 28.738 0.001 0.000 0.902 57 Q HN 0.653 nan 8.270 nan 0.000 0.421 58 I N 0.786 121.342 120.570 -0.024 0.000 2.208 58 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 58 I C 2.241 178.324 176.117 -0.056 0.000 1.097 58 I CA 1.023 62.304 61.300 -0.031 0.000 1.363 58 I CB -0.327 37.657 38.000 -0.027 0.000 1.051 58 I HN 0.230 nan 8.210 nan 0.000 0.413 59 E N 0.792 120.942 120.200 -0.084 0.000 2.106 59 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 59 E C 2.367 178.838 176.600 -0.214 0.000 0.984 59 E CA 1.115 57.431 56.400 -0.139 0.000 0.806 59 E CB -0.235 29.372 29.700 -0.156 0.000 0.750 59 E HN 0.522 nan 8.360 nan 0.000 0.458 60 L N 1.117 122.215 121.223 -0.208 0.000 2.056 60 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 60 L C 2.118 178.934 176.870 -0.089 0.000 1.078 60 L CA 0.818 55.496 54.840 -0.270 0.000 0.749 60 L CB -0.560 41.449 42.059 -0.084 0.000 0.901 60 L HN 0.077 nan 8.230 nan 0.000 0.433 61 N N 0.495 119.188 118.700 -0.012 0.000 2.272 61 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 61 N C 1.813 177.328 175.510 0.008 0.000 1.014 61 N CA 1.526 54.592 53.050 0.025 0.000 0.870 61 N CB -0.045 38.454 38.487 0.019 0.000 0.975 61 N HN 0.344 nan 8.380 nan 0.000 0.433 62 A N 0.833 123.631 122.820 -0.035 0.000 1.929 62 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 62 A C 2.157 179.719 177.584 -0.037 0.000 1.176 62 A CA 0.677 52.694 52.037 -0.034 0.000 0.628 62 A CB -0.355 18.613 19.000 -0.054 0.000 0.816 62 A HN 0.061 nan 8.150 nan 0.000 0.444 63 L N -0.090 121.077 121.223 -0.094 0.000 1.994 63 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 63 L C 2.507 179.407 176.870 0.049 0.000 1.071 63 L CA 1.574 56.371 54.840 -0.072 0.000 0.745 63 L CB -1.203 40.703 42.059 -0.255 0.000 0.892 63 L HN 0.378 nan 8.230 nan 0.000 0.431 64 L N -1.067 120.223 121.223 0.112 0.000 2.127 64 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 64 L C 2.562 179.538 176.870 0.177 0.000 1.089 64 L CA 1.119 56.086 54.840 0.212 0.000 0.757 64 L CB -0.778 41.452 42.059 0.285 0.000 0.899 64 L HN 0.276 nan 8.230 nan 0.000 0.434 65 A N -0.110 122.775 122.820 0.109 0.000 1.969 65 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 65 A C 2.280 179.920 177.584 0.094 0.000 1.169 65 A CA 1.064 53.159 52.037 0.095 0.000 0.635 65 A CB -0.524 18.511 19.000 0.057 0.000 0.810 65 A HN 0.345 nan 8.150 nan 0.000 0.445 66 L N -0.309 120.958 121.223 0.072 0.000 2.079 66 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 66 L C 2.252 179.177 176.870 0.091 0.000 1.081 66 L CA 1.826 56.704 54.840 0.063 0.000 0.752 66 L CB -0.335 41.745 42.059 0.035 0.000 0.896 66 L HN 0.703 nan 8.230 nan 0.000 0.433 67 I N -4.224 116.416 120.570 0.116 0.000 3.956 67 I HA 0.360 4.530 4.170 -0.000 0.000 0.333 67 I C 1.099 177.435 176.117 0.365 0.000 1.302 67 I CA 0.343 61.747 61.300 0.173 0.000 1.122 67 I CB -0.030 37.968 38.000 -0.004 0.000 1.013 67 I HN 0.172 nan 8.210 nan 0.000 0.405 68 G N 1.370 110.346 108.800 0.294 0.000 2.314 68 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 68 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 68 G C -0.241 174.888 174.900 0.380 0.000 1.059 68 G CA 0.342 45.611 45.100 0.281 0.000 0.982 68 G HN 0.647 nan 8.290 nan 0.000 0.505 69 W N 0.178 121.557 121.300 0.131 0.000 3.123 69 W HA 0.506 5.166 4.660 0.000 0.000 0.383 69 W C 1.367 178.028 176.519 0.237 0.000 1.102 69 W CA 0.669 58.126 57.345 0.186 0.000 1.865 69 W CB 0.244 29.824 29.460 0.200 0.000 1.111 69 W HN 1.273 nan 8.180 nan 0.000 0.621 70 G N 0.325 109.289 108.800 0.272 0.000 2.384 70 G HA2 0.098 4.058 3.960 -0.000 0.000 0.204 70 G HA3 0.098 4.058 3.960 -0.000 0.000 0.204 70 G C -0.331 174.559 174.900 -0.017 0.000 1.237 70 G CA -0.428 44.714 45.100 0.070 0.000 1.060 70 G HN 0.249 nan 8.290 nan 0.000 0.514 71 T N -3.270 111.162 114.554 -0.204 0.000 2.896 71 T HA 0.820 5.170 4.350 -0.000 0.000 0.297 71 T C -1.005 173.567 174.700 -0.214 0.000 1.108 71 T CA -0.092 61.932 62.100 -0.126 0.000 1.004 71 T CB 2.104 70.934 68.868 -0.064 0.000 1.159 71 T HN 2.055 nan 8.240 nan 0.000 0.499 72 V N 1.591 121.481 119.914 -0.040 0.000 2.841 72 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 72 V C -0.705 175.390 176.094 0.003 0.000 1.090 72 V CA -0.302 62.006 62.300 0.013 0.000 0.930 72 V CB 2.436 34.388 31.823 0.215 0.000 1.014 72 V HN 1.453 nan 8.190 nan 0.000 0.425 73 T N 4.606 119.145 114.554 -0.026 0.000 2.863 73 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 73 T C -0.916 173.754 174.700 -0.050 0.000 1.009 73 T CA -0.686 61.397 62.100 -0.029 0.000 0.989 73 T CB 1.485 70.333 68.868 -0.033 0.000 1.004 73 T HN 0.540 nan 8.240 nan 0.000 0.455 74 L N 1.759 122.960 121.223 -0.037 0.000 2.346 74 L HA 0.689 5.029 4.340 -0.000 0.000 0.276 74 L C 0.014 176.859 176.870 -0.041 0.000 1.006 74 L CA -0.798 54.011 54.840 -0.051 0.000 0.817 74 L CB 1.996 44.037 42.059 -0.031 0.000 1.272 74 L HN 0.762 nan 8.230 nan 0.000 0.421 75 E N 2.637 122.808 120.200 -0.049 0.000 2.281 75 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 75 E C -1.625 174.968 176.600 -0.012 0.000 0.893 75 E CA -0.887 55.498 56.400 -0.025 0.000 0.798 75 E CB 2.403 32.092 29.700 -0.019 0.000 1.245 75 E HN 0.338 nan 8.360 nan 0.000 0.410 76 L N 4.919 126.140 121.223 -0.004 0.000 2.360 76 L HA 0.220 4.560 4.340 -0.000 0.000 0.276 76 L C -1.211 175.674 176.870 0.024 0.000 1.121 76 L CA -0.041 54.803 54.840 0.006 0.000 0.845 76 L CB 0.540 42.601 42.059 0.004 0.000 1.143 76 L HN 0.483 nan 8.230 nan 0.000 0.452 77 L N 4.221 125.469 121.223 0.042 0.000 2.298 77 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 77 L C 1.209 178.103 176.870 0.040 0.000 1.013 77 L CA 0.230 55.099 54.840 0.048 0.000 0.824 77 L CB 1.214 43.319 42.059 0.077 0.000 1.221 77 L HN 0.821 nan 8.230 nan 0.000 0.418 78 S N 1.524 117.242 115.700 0.030 0.000 2.395 78 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 78 S C 1.193 175.807 174.600 0.022 0.000 1.027 78 S CA 0.230 58.446 58.200 0.026 0.000 0.965 78 S CB 0.093 63.306 63.200 0.020 0.000 0.812 78 S HN 0.592 nan 8.310 nan 0.000 0.482 79 E N 1.851 122.062 120.200 0.018 0.000 2.112 79 E HA 0.127 4.477 4.350 -0.000 0.000 0.190 79 E C 0.001 176.606 176.600 0.008 0.000 0.979 79 E CA 0.592 56.999 56.400 0.011 0.000 0.814 79 E CB -0.488 29.217 29.700 0.007 0.000 0.762 79 E HN 0.501 nan 8.360 nan 0.000 0.460 80 D N 1.163 121.568 120.400 0.009 0.000 2.377 80 D HA 0.051 4.691 4.640 -0.000 0.000 0.245 80 D C 0.409 176.723 176.300 0.024 0.000 1.196 80 D CA -0.067 53.935 54.000 0.002 0.000 0.962 80 D CB 0.509 41.301 40.800 -0.013 0.000 1.127 80 D HN -0.046 nan 8.370 nan 0.000 0.471 81 Q N -0.731 119.086 119.800 0.029 0.000 3.041 81 Q HA 0.379 4.719 4.340 -0.000 0.000 0.372 81 Q C -0.816 175.235 176.000 0.085 0.000 1.241 81 Q CA -0.569 55.270 55.803 0.060 0.000 1.010 81 Q CB 0.005 28.780 28.738 0.061 0.000 1.467 81 Q HN 0.227 nan 8.270 nan 0.000 0.462 82 S N -0.103 115.646 115.700 0.080 0.000 2.607 82 S HA 0.710 5.180 4.470 -0.000 0.000 0.273 82 S C -1.389 173.264 174.600 0.088 0.000 1.148 82 S CA -1.157 57.107 58.200 0.107 0.000 0.833 82 S CB 1.299 64.592 63.200 0.156 0.000 1.130 82 S HN 0.404 nan 8.310 nan 0.000 0.470 83 L N 1.517 122.780 121.223 0.066 0.000 2.319 83 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 83 L C -0.003 176.861 176.870 -0.010 0.000 1.005 83 L CA -0.537 54.306 54.840 0.005 0.000 0.828 83 L CB 1.400 43.412 42.059 -0.079 0.000 1.227 83 L HN 0.876 nan 8.230 nan 0.000 0.415 84 R N 5.356 125.824 120.500 -0.053 0.000 2.347 84 R HA 0.457 4.797 4.340 -0.000 0.000 0.304 84 R C -1.062 175.071 176.300 -0.279 0.000 1.072 84 R CA -0.149 55.762 56.100 -0.315 0.000 0.980 84 R CB 0.355 30.511 30.300 -0.240 0.000 0.986 84 R HN 0.729 nan 8.270 nan 0.000 0.448 85 I N 5.348 125.695 120.570 -0.371 0.000 2.390 85 I HA 0.200 4.370 4.170 -0.000 0.000 0.283 85 I C -0.614 175.335 176.117 -0.280 0.000 1.016 85 I CA -0.900 60.214 61.300 -0.310 0.000 1.151 85 I CB 1.878 39.635 38.000 -0.406 0.000 1.293 85 I HN 0.258 nan 8.210 nan 0.000 0.458 86 V N 5.607 125.412 119.914 -0.183 0.000 2.333 86 V HA 0.203 4.323 4.120 -0.000 0.000 0.274 86 V C -0.296 175.779 176.094 -0.033 0.000 1.028 86 V CA -0.554 61.681 62.300 -0.107 0.000 0.851 86 V CB 0.836 32.609 31.823 -0.084 0.000 1.000 86 V HN 0.624 nan 8.190 nan 0.000 0.456 87 H N 3.649 122.672 119.070 -0.080 0.000 2.541 87 H HA 0.499 5.055 4.556 -0.000 0.000 0.316 87 H C -0.166 175.185 175.328 0.038 0.000 1.043 87 H CA -0.356 55.700 56.048 0.013 0.000 1.232 87 H CB 0.910 30.715 29.762 0.072 0.000 1.406 87 H HN 0.709 nan 8.280 nan 0.000 0.469 88 E N 3.731 123.830 120.200 -0.169 0.000 2.231 88 E HA 0.175 4.525 4.350 -0.000 0.000 0.277 88 E C -0.245 176.317 176.600 -0.063 0.000 0.999 88 E CA -0.798 55.566 56.400 -0.060 0.000 0.827 88 E CB 0.798 30.467 29.700 -0.052 0.000 1.101 88 E HN 0.759 nan 8.360 nan 0.000 0.393 89 N N 1.669 120.399 118.700 0.050 0.000 2.780 89 N HA -0.195 4.545 4.740 -0.000 0.000 0.247 89 N C -0.745 174.846 175.510 0.135 0.000 1.076 89 N CA 0.153 53.240 53.050 0.061 0.000 0.688 89 N CB -1.179 37.322 38.487 0.025 0.000 0.957 89 N HN 0.366 nan 8.380 nan 0.000 0.551 90 L N 1.428 122.778 121.223 0.212 0.000 2.601 90 L HA 0.136 4.476 4.340 -0.000 0.000 0.277 90 L C -1.652 175.177 176.870 -0.068 0.000 1.219 90 L CA -0.164 54.742 54.840 0.110 0.000 0.915 90 L CB 0.145 42.234 42.059 0.049 0.000 1.160 90 L HN 0.029 nan 8.230 nan 0.000 0.494 91 P HA -0.022 nan 4.420 nan 0.000 0.262 91 P C -1.368 175.827 177.300 -0.174 0.000 1.182 91 P CA 0.177 63.101 63.100 -0.293 0.000 0.761 91 P CB 0.355 31.687 31.700 -0.613 0.000 0.795 92 Q N 2.324 122.073 119.800 -0.085 0.000 2.257 92 Q HA 0.377 4.717 4.340 -0.000 0.000 0.255 92 Q C -0.849 175.139 176.000 -0.020 0.000 0.920 92 Q CA -0.495 55.290 55.803 -0.029 0.000 0.927 92 Q CB 0.915 29.648 28.738 -0.008 0.000 1.229 92 Q HN 0.176 nan 8.270 nan 0.000 0.433 93 V N 4.753 124.670 119.914 0.006 0.000 2.666 93 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 93 V C 0.176 176.251 176.094 -0.031 0.000 1.156 93 V CA 0.873 63.166 62.300 -0.011 0.000 1.274 93 V CB 0.033 31.861 31.823 0.008 0.000 1.536 93 V HN 1.065 nan 8.190 nan 0.000 0.640 94 G N 1.922 110.720 108.800 -0.003 0.000 2.545 94 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 94 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 94 G C 0.563 175.509 174.900 0.076 0.000 1.314 94 G CA 0.218 45.333 45.100 0.025 0.000 0.906 94 G HN 1.293 nan 8.290 nan 0.000 0.563 95 S N -0.172 115.622 115.700 0.157 0.000 2.554 95 S HA 0.681 5.151 4.470 -0.000 0.000 0.226 95 S C 1.058 175.719 174.600 0.102 0.000 0.980 95 S CA 1.290 59.575 58.200 0.142 0.000 0.939 95 S CB 0.317 63.619 63.200 0.170 0.000 0.832 95 S HN 2.233 nan 8.310 nan 0.000 0.486 96 A N 0.929 123.795 122.820 0.076 0.000 2.386 96 A HA 0.734 5.054 4.320 -0.000 0.000 0.248 96 A C 1.012 178.705 177.584 0.182 0.000 1.082 96 A CA 0.250 52.289 52.037 0.003 0.000 0.789 96 A CB -0.490 18.386 19.000 -0.207 0.000 1.025 96 A HN 1.721 nan 8.150 nan 0.000 0.490 97 G N 0.449 109.374 108.800 0.208 0.000 2.479 97 G HA2 0.314 4.274 3.960 -0.000 0.000 0.686 97 G HA3 0.314 4.274 3.960 -0.000 0.000 0.686 97 G C -1.272 173.669 174.900 0.068 0.000 1.295 97 G CA -0.513 44.693 45.100 0.176 0.000 0.922 97 G HN 0.933 nan 8.290 nan 0.000 0.582 98 E N 1.486 121.708 120.200 0.037 0.000 2.235 98 E HA 0.529 4.879 4.350 -0.000 0.000 0.252 98 E C -1.920 174.689 176.600 0.015 0.000 0.886 98 E CA -1.382 55.028 56.400 0.016 0.000 0.767 98 E CB 2.049 31.749 29.700 0.001 0.000 1.205 98 E HN 0.546 nan 8.360 nan 0.000 0.421 99 P HA 0.073 nan 4.420 nan 0.000 0.274 99 P C -0.425 176.897 177.300 0.037 0.000 1.260 99 P CA -0.547 62.567 63.100 0.024 0.000 0.793 99 P CB 0.597 32.311 31.700 0.023 0.000 1.048 100 S N -0.562 115.159 115.700 0.036 0.000 2.544 100 S HA 0.341 4.811 4.470 -0.000 0.000 0.290 100 S C 1.410 176.046 174.600 0.059 0.000 1.276 100 S CA 0.849 59.078 58.200 0.049 0.000 1.075 100 S CB -0.494 62.731 63.200 0.043 0.000 0.849 100 S HN 0.968 nan 8.310 nan 0.000 0.494 101 G N 2.178 111.027 108.800 0.082 0.000 2.201 101 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.212 101 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.212 101 G C 0.563 175.515 174.900 0.087 0.000 0.994 101 G CA 0.190 45.336 45.100 0.076 0.000 0.644 101 G HN 1.076 nan 8.290 nan 0.000 0.508 102 T N -3.241 111.373 114.554 0.099 0.000 3.243 102 T HA 0.272 4.622 4.350 -0.000 0.000 0.264 102 T C 1.334 176.101 174.700 0.112 0.000 1.000 102 T CA 0.606 62.753 62.100 0.078 0.000 0.901 102 T CB -0.197 68.696 68.868 0.041 0.000 1.083 102 T HN 0.486 nan 8.240 nan 0.000 0.559 103 W N 1.113 122.398 121.300 -0.026 0.000 2.325 103 W HA -0.004 4.656 4.660 0.000 0.000 0.299 103 W C 1.129 177.637 176.519 -0.019 0.000 1.215 103 W CA 0.557 57.888 57.345 -0.023 0.000 1.244 103 W CB -0.176 29.275 29.460 -0.015 0.000 1.140 103 W HN 0.305 nan 8.180 nan 0.000 0.523 104 L N 0.880 122.187 121.223 0.141 0.000 2.552 104 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 104 L C 2.442 179.281 176.870 -0.053 0.000 1.146 104 L CA 1.306 56.154 54.840 0.013 0.000 0.858 104 L CB -1.635 40.435 42.059 0.019 0.000 0.969 104 L HN 0.112 nan 8.230 nan 0.000 0.451 105 A N 0.660 123.439 122.820 -0.068 0.000 1.917 105 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 105 A C -0.054 177.485 177.584 -0.075 0.000 1.182 105 A CA 1.662 53.664 52.037 -0.058 0.000 0.633 105 A CB -1.691 17.282 19.000 -0.044 0.000 0.819 105 A HN 0.327 nan 8.150 nan 0.000 0.448 106 P HA -0.070 nan 4.420 nan 0.000 0.220 106 P C 1.479 178.714 177.300 -0.109 0.000 1.148 106 P CA 0.916 63.940 63.100 -0.126 0.000 0.803 106 P CB -0.145 31.443 31.700 -0.187 0.000 0.782 107 V N -0.772 119.082 119.914 -0.099 0.000 2.453 107 V HA -0.238 3.882 4.120 -0.000 0.000 0.252 107 V C 2.269 178.306 176.094 -0.095 0.000 1.068 107 V CA 1.585 63.843 62.300 -0.070 0.000 1.070 107 V CB -1.095 30.763 31.823 0.058 0.000 0.664 107 V HN 0.072 nan 8.190 nan 0.000 0.461 108 L N -0.245 120.958 121.223 -0.033 0.000 2.056 108 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 108 L C 2.422 179.329 176.870 0.062 0.000 1.078 108 L CA 1.699 56.541 54.840 0.003 0.000 0.749 108 L CB -0.892 41.198 42.059 0.052 0.000 0.901 108 L HN 0.389 nan 8.230 nan 0.000 0.433 109 E N -0.912 119.297 120.200 0.015 0.000 2.038 109 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 109 E C 2.150 178.735 176.600 -0.025 0.000 1.000 109 E CA 1.168 57.578 56.400 0.017 0.000 0.803 109 E CB -0.546 29.146 29.700 -0.014 0.000 0.750 109 E HN 0.573 nan 8.360 nan 0.000 0.448 110 G N 1.560 110.308 108.800 -0.088 0.000 2.440 110 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 110 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 110 G C 1.539 176.296 174.900 -0.239 0.000 1.154 110 G CA 0.441 45.460 45.100 -0.135 0.000 0.767 110 G HN 0.119 nan 8.290 nan 0.000 0.552 111 L N -1.029 119.972 121.223 -0.370 0.000 2.005 111 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 111 L C 2.783 179.150 176.870 -0.838 0.000 1.072 111 L CA 1.471 55.848 54.840 -0.772 0.000 0.744 111 L CB -0.322 41.138 42.059 -0.998 0.000 0.895 111 L HN 0.296 nan 8.230 nan 0.000 0.433 112 Y N -0.026 120.051 120.300 -0.371 0.000 2.224 112 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 112 Y C 2.537 178.419 175.900 -0.029 0.000 1.146 112 Y CA 1.170 59.208 58.100 -0.104 0.000 1.182 112 Y CB -1.165 37.296 38.460 0.002 0.000 0.983 112 Y HN 0.228 nan 8.280 nan 0.000 0.524 113 G N 0.049 108.889 108.800 0.067 0.000 2.529 113 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.219 113 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.219 113 G C 1.754 176.681 174.900 0.045 0.000 1.177 113 G CA 1.504 46.637 45.100 0.055 0.000 0.773 113 G HN 0.224 nan 8.290 nan 0.000 0.573 114 R N -0.350 120.120 120.500 -0.050 0.000 2.073 114 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 114 R C 2.268 178.651 176.300 0.139 0.000 1.134 114 R CA 1.506 57.597 56.100 -0.014 0.000 0.952 114 R CB -0.856 29.373 30.300 -0.117 0.000 0.850 114 R HN 0.502 nan 8.270 nan 0.000 0.433 115 W N -0.403 120.891 121.300 -0.011 0.000 2.358 115 W HA -0.029 4.631 4.660 -0.000 0.000 0.303 115 W C 2.229 178.769 176.519 0.035 0.000 1.208 115 W CA 0.612 57.953 57.345 -0.005 0.000 1.274 115 W CB -1.028 28.414 29.460 -0.030 0.000 1.138 115 W HN -0.003 nan 8.180 nan 0.000 0.515 116 V N -0.008 120.092 119.914 0.310 0.000 2.453 116 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 116 V C 2.178 178.386 176.094 0.190 0.000 1.048 116 V CA 2.244 64.665 62.300 0.203 0.000 1.049 116 V CB -0.868 31.056 31.823 0.169 0.000 0.672 116 V HN 0.090 nan 8.190 nan 0.000 0.457 117 T N 0.200 114.870 114.554 0.193 0.000 2.759 117 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 117 T C 1.929 176.712 174.700 0.138 0.000 1.042 117 T CA 1.868 64.075 62.100 0.177 0.000 1.140 117 T CB -0.299 68.643 68.868 0.123 0.000 0.864 117 T HN 0.723 nan 8.240 nan 0.000 0.455 118 S N 0.302 116.081 115.700 0.132 0.000 2.522 118 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 118 S C 1.696 176.342 174.600 0.077 0.000 0.986 118 S CA 0.428 58.685 58.200 0.094 0.000 0.929 118 S CB -0.094 63.166 63.200 0.100 0.000 0.769 118 S HN 0.186 nan 8.310 nan 0.000 0.529 119 Q N 0.105 119.965 119.800 0.100 0.000 2.219 119 Q HA 0.547 4.887 4.340 -0.000 0.000 0.209 119 Q C 1.389 177.453 176.000 0.106 0.000 0.854 119 Q CA 0.473 56.323 55.803 0.079 0.000 0.960 119 Q CB 0.344 29.124 28.738 0.070 0.000 1.116 119 Q HN 0.654 nan 8.270 nan 0.000 0.500 120 A N -0.957 121.952 122.820 0.148 0.000 2.267 120 A HA 0.556 4.876 4.320 -0.000 0.000 0.213 120 A C 1.104 178.777 177.584 0.148 0.000 1.192 120 A CA 0.611 52.800 52.037 0.253 0.000 0.851 120 A CB -0.256 18.942 19.000 0.329 0.000 0.881 120 A HN 0.348 nan 8.150 nan 0.000 0.494 121 G N -1.223 107.603 108.800 0.043 0.000 2.645 121 G HA2 0.061 4.021 3.960 -0.000 0.000 0.246 121 G HA3 0.061 4.021 3.960 -0.000 0.000 0.246 121 G C 1.047 175.833 174.900 -0.190 0.000 1.322 121 G CA 0.185 45.244 45.100 -0.069 0.000 0.898 121 G HN 1.384 nan 8.290 nan 0.000 0.573 122 A N -1.557 120.975 122.820 -0.479 0.000 2.067 122 A HA 0.477 4.797 4.320 -0.000 0.000 0.217 122 A C 1.964 179.245 177.584 -0.504 0.000 1.156 122 A CA 2.283 53.961 52.037 -0.599 0.000 0.683 122 A CB -0.263 18.204 19.000 -0.888 0.000 0.808 122 A HN 0.873 nan 8.150 nan 0.000 0.455 123 F N -0.031 119.915 119.950 -0.007 0.000 2.622 123 F HA 0.291 4.818 4.527 -0.000 0.000 0.288 123 F C 1.666 177.401 175.800 -0.109 0.000 1.120 123 F CA -0.468 57.511 58.000 -0.035 0.000 1.423 123 F CB -0.831 38.162 39.000 -0.011 0.000 1.127 123 F HN 0.134 nan 8.300 nan 0.000 0.588 124 G N 0.329 109.129 108.800 -0.001 0.000 2.442 124 G HA2 0.336 4.296 3.960 -0.000 0.000 0.249 124 G HA3 0.336 4.296 3.960 -0.000 0.000 0.249 124 G C -1.191 173.441 174.900 -0.448 0.000 1.263 124 G CA 0.061 44.930 45.100 -0.385 0.000 0.846 124 G HN 0.073 nan 8.290 nan 0.000 0.555 125 D N 0.972 120.932 120.400 -0.734 0.000 2.381 125 D HA 0.251 4.891 4.640 -0.000 0.000 0.245 125 D C -1.243 174.853 176.300 -0.340 0.000 1.297 125 D CA -0.434 53.352 54.000 -0.357 0.000 0.931 125 D CB 0.328 41.021 40.800 -0.178 0.000 1.334 125 D HN 0.233 nan 8.370 nan 0.000 0.535 126 Y N 0.359 120.687 120.300 0.047 0.000 2.457 126 Y HA 0.582 5.132 4.550 0.000 0.000 0.333 126 Y C 0.631 176.558 175.900 0.044 0.000 1.119 126 Y CA -1.065 57.066 58.100 0.051 0.000 1.143 126 Y CB 1.790 40.288 38.460 0.062 0.000 1.230 126 Y HN 0.070 nan 8.280 nan 0.000 0.469 127 V N 0.128 120.172 119.914 0.217 0.000 2.769 127 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 127 V C -0.742 175.431 176.094 0.131 0.000 1.061 127 V CA -1.120 61.262 62.300 0.137 0.000 0.931 127 V CB 1.346 33.221 31.823 0.087 0.000 1.010 127 V HN 0.676 nan 8.190 nan 0.000 0.433 128 V N 1.366 121.339 119.914 0.098 0.000 2.448 128 V HA 0.885 5.005 4.120 -0.000 0.000 0.295 128 V C -0.268 175.863 176.094 0.062 0.000 1.025 128 V CA 0.417 62.766 62.300 0.081 0.000 0.859 128 V CB 1.238 33.104 31.823 0.072 0.000 0.988 128 V HN 1.380 nan 8.190 nan 0.000 0.431 129 T N 5.135 119.732 114.554 0.071 0.000 2.893 129 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 129 T C -0.360 174.378 174.700 0.064 0.000 1.028 129 T CA -0.800 61.334 62.100 0.058 0.000 0.995 129 T CB 1.574 70.477 68.868 0.059 0.000 1.051 129 T HN 1.092 nan 8.240 nan 0.000 0.470 130 R N 2.595 123.117 120.500 0.037 0.000 2.401 130 R HA 0.226 4.566 4.340 -0.000 0.000 0.299 130 R C -0.754 175.586 176.300 0.066 0.000 1.064 130 R CA -0.240 55.880 56.100 0.033 0.000 1.000 130 R CB 0.256 30.560 30.300 0.006 0.000 0.973 130 R HN 0.667 nan 8.270 nan 0.000 0.438 131 D N 4.822 125.286 120.400 0.107 0.000 2.467 131 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 131 D C 0.874 177.224 176.300 0.083 0.000 1.103 131 D CA -0.460 53.621 54.000 0.135 0.000 0.886 131 D CB 1.444 42.431 40.800 0.311 0.000 1.025 131 D HN 0.317 nan 8.370 nan 0.000 0.514 132 V N 3.136 123.080 119.914 0.049 0.000 2.323 132 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 132 V C 1.074 177.189 176.094 0.035 0.000 1.041 132 V CA 1.578 63.898 62.300 0.032 0.000 1.025 132 V CB -0.264 31.569 31.823 0.017 0.000 0.656 132 V HN 0.593 nan 8.190 nan 0.000 0.451 133 D N -0.517 119.903 120.400 0.033 0.000 2.663 133 D HA 0.342 4.982 4.640 -0.000 0.000 0.243 133 D C 0.832 177.154 176.300 0.037 0.000 1.218 133 D CA 0.793 54.809 54.000 0.027 0.000 0.846 133 D CB 0.619 41.428 40.800 0.015 0.000 1.014 133 D HN 0.626 nan 8.370 nan 0.000 0.476 134 A N -0.300 122.554 122.820 0.057 0.000 2.334 134 A HA 0.082 4.402 4.320 -0.000 0.000 0.184 134 A C 1.684 179.305 177.584 0.061 0.000 1.594 134 A CA -0.237 51.842 52.037 0.070 0.000 1.162 134 A CB 0.368 19.442 19.000 0.123 0.000 1.426 134 A HN 0.088 nan 8.150 nan 0.000 0.494 135 E N 1.191 121.423 120.200 0.052 0.000 2.058 135 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 135 E C 0.958 177.575 176.600 0.028 0.000 0.997 135 E CA 1.439 57.859 56.400 0.034 0.000 0.801 135 E CB -0.131 29.586 29.700 0.028 0.000 0.746 135 E HN 0.759 nan 8.360 nan 0.000 0.450 136 D N 0.469 120.885 120.400 0.027 0.000 2.342 136 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 136 D C 1.691 178.003 176.300 0.020 0.000 1.101 136 D CA -0.063 53.950 54.000 0.021 0.000 0.837 136 D CB 0.177 40.987 40.800 0.017 0.000 0.938 136 D HN 0.181 nan 8.370 nan 0.000 0.508 137 L N 0.794 122.032 121.223 0.025 0.000 2.044 137 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 137 L C -0.058 176.824 176.870 0.020 0.000 1.075 137 L CA 1.213 56.067 54.840 0.022 0.000 0.747 137 L CB -0.033 42.043 42.059 0.027 0.000 0.903 137 L HN 0.151 nan 8.230 nan 0.000 0.435 138 N N -2.172 116.541 118.700 0.022 0.000 2.664 138 N HA 0.443 5.183 4.740 -0.000 0.000 0.268 138 N C -0.123 175.397 175.510 0.018 0.000 1.222 138 N CA 0.019 53.080 53.050 0.018 0.000 0.805 138 N CB 1.628 40.125 38.487 0.017 0.000 1.399 138 N HN 0.142 nan 8.380 nan 0.000 0.547 139 A N 0.022 122.851 122.820 0.016 0.000 2.905 139 A HA -0.173 4.147 4.320 -0.000 0.000 0.260 139 A C 0.416 178.009 177.584 0.014 0.000 1.398 139 A CA 0.736 52.782 52.037 0.014 0.000 0.840 139 A CB -2.564 16.443 19.000 0.012 0.000 1.059 139 A HN 1.553 nan 8.150 nan 0.000 0.647 140 V N -2.339 117.585 119.914 0.016 0.000 2.649 140 V HA 0.677 4.797 4.120 -0.000 0.000 0.292 140 V C -1.233 174.871 176.094 0.017 0.000 1.055 140 V CA -1.680 60.629 62.300 0.015 0.000 1.023 140 V CB 0.186 32.018 31.823 0.015 0.000 0.992 140 V HN 0.335 nan 8.190 nan 0.000 0.480 141 P HA 0.085 nan 4.420 nan 0.000 0.267 141 P C 0.865 178.180 177.300 0.024 0.000 1.195 141 P CA 0.085 63.196 63.100 0.019 0.000 0.773 141 P CB 0.347 32.058 31.700 0.018 0.000 0.837 142 R N 1.864 122.378 120.500 0.023 0.000 2.119 142 R HA -0.234 4.106 4.340 -0.000 0.000 0.246 142 R C 1.189 177.508 176.300 0.032 0.000 1.146 142 R CA 1.690 57.806 56.100 0.026 0.000 0.962 142 R CB -0.118 30.197 30.300 0.025 0.000 0.863 142 R HN 0.437 nan 8.270 nan 0.000 0.442 143 Q N -0.204 119.618 119.800 0.036 0.000 2.280 143 Q HA 0.116 4.456 4.340 -0.000 0.000 0.201 143 Q C -0.351 175.695 176.000 0.078 0.000 0.890 143 Q CA 0.350 56.182 55.803 0.049 0.000 0.947 143 Q CB 1.320 30.083 28.738 0.041 0.000 1.081 143 Q HN 0.167 nan 8.270 nan 0.000 0.502 144 T N 2.138 116.729 114.554 0.062 0.000 2.771 144 T HA 0.392 4.742 4.350 -0.000 0.000 0.291 144 T C 0.093 174.831 174.700 0.062 0.000 0.954 144 T CA -0.251 61.890 62.100 0.069 0.000 1.045 144 T CB 0.886 69.776 68.868 0.036 0.000 0.917 144 T HN -0.044 nan 8.240 nan 0.000 0.484 145 I N 4.897 125.518 120.570 0.086 0.000 2.378 145 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 145 I C 0.103 176.217 176.117 -0.006 0.000 0.992 145 I CA -0.924 60.399 61.300 0.039 0.000 1.154 145 I CB 1.213 39.231 38.000 0.030 0.000 1.315 145 I HN 0.427 nan 8.210 nan 0.000 0.448 151 V N 2.196 122.247 119.914 0.227 0.000 2.352 151 V HA 0.374 4.494 4.120 -0.000 0.000 0.253 151 V C 0.039 176.160 176.094 0.045 0.000 1.083 151 V CA 0.140 62.514 62.300 0.123 0.000 0.993 151 V CB -0.366 31.497 31.823 0.068 0.000 1.111 151 V HN 0.609 nan 8.190 nan 0.000 0.490 152 R N 2.673 123.192 120.500 0.033 0.000 2.824 152 R HA 0.307 4.647 4.340 -0.000 0.000 0.267 152 R C -0.475 175.832 176.300 0.011 0.000 1.035 152 R CA -0.243 55.862 56.100 0.009 0.000 0.887 152 R CB 1.282 31.593 30.300 0.018 0.000 1.262 152 R HN 0.546 nan 8.270 nan 0.000 0.487 153 S N 0.637 116.335 115.700 -0.002 0.000 2.558 153 S HA 0.016 4.486 4.470 -0.000 0.000 0.291 153 S C 0.695 175.303 174.600 0.013 0.000 1.306 153 S CA 0.574 58.773 58.200 -0.001 0.000 1.056 153 S CB 0.431 63.627 63.200 -0.006 0.000 0.836 153 S HN 0.576 nan 8.310 nan 0.000 0.504 154 S N 3.469 119.179 115.700 0.016 0.000 2.383 154 S HA 0.084 4.554 4.470 -0.000 0.000 0.227 154 S C 0.831 175.439 174.600 0.013 0.000 1.026 154 S CA 0.773 58.988 58.200 0.025 0.000 0.981 154 S CB -0.282 62.935 63.200 0.028 0.000 0.818 154 S HN 0.920 nan 8.310 nan 0.000 0.472 155 A N 0.427 123.250 122.820 0.006 0.000 2.303 155 A HA 0.728 5.048 4.320 -0.000 0.000 0.317 155 A C 0.274 177.856 177.584 -0.002 0.000 1.149 155 A CA -0.261 51.776 52.037 -0.000 0.000 0.822 155 A CB 1.081 20.079 19.000 -0.003 0.000 1.131 155 A HN 0.197 nan 8.150 nan 0.000 0.493 156 T N 0.000 114.551 114.554 -0.006 0.000 3.816 156 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 156 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 156 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658