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 1eqw_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTLTVKMSGT GENIGEITVS ETPYGLLFTP HLNGLTPGIH GFHVHTNPSc DATA SEQUENCE MVPALMAGGH LDPEKTKHLG PYNDKGHLGD LPGLVVNADG TATYPLLAPR DATA SEQUENCE LXXKSLSELK GHSLMIHKGG DNYSXXXXDK PAPLGGGGAR FAcGVIEK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.494 175.510 -0.026 0.000 1.280 2 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 2 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 3 T N -1.459 113.082 114.554 -0.023 0.000 2.804 3 T HA 0.831 5.182 4.350 0.003 0.000 0.290 3 T C -1.081 173.604 174.700 -0.025 0.000 1.099 3 T CA -0.762 61.321 62.100 -0.029 0.000 1.011 3 T CB 2.322 71.182 68.868 -0.013 0.000 1.291 3 T HN 0.242 nan 8.240 nan 0.000 0.523 4 L N 0.339 121.545 121.223 -0.028 0.000 2.464 4 L HA 0.660 5.002 4.340 0.003 0.000 0.266 4 L C -0.937 175.938 176.870 0.009 0.000 0.965 4 L CA -0.169 54.663 54.840 -0.013 0.000 0.833 4 L CB 2.534 44.579 42.059 -0.024 0.000 1.296 4 L HN 0.964 nan 8.230 nan 0.000 0.405 5 T N 4.019 118.588 114.554 0.026 0.000 2.770 5 T HA 0.508 4.860 4.350 0.003 0.000 0.297 5 T C -0.702 174.033 174.700 0.057 0.000 0.997 5 T CA -0.293 61.835 62.100 0.048 0.000 0.949 5 T CB 0.997 69.891 68.868 0.042 0.000 0.941 5 T HN 0.265 nan 8.240 nan 0.000 0.457 6 V N 5.481 125.444 119.914 0.082 0.000 2.293 6 V HA 0.298 4.420 4.120 0.003 0.000 0.275 6 V C 0.494 176.640 176.094 0.088 0.000 1.021 6 V CA -1.026 61.329 62.300 0.091 0.000 0.815 6 V CB 0.638 32.541 31.823 0.133 0.000 1.025 6 V HN 0.730 nan 8.190 nan 0.000 0.448 7 K N 5.094 125.531 120.400 0.063 0.000 2.382 7 K HA 0.411 4.733 4.320 0.003 0.000 0.275 7 K C -0.389 176.239 176.600 0.048 0.000 1.009 7 K CA -0.080 56.237 56.287 0.051 0.000 0.970 7 K CB 0.520 33.040 32.500 0.033 0.000 0.934 7 K HN 0.434 nan 8.250 nan 0.000 0.479 8 M N 1.307 120.931 119.600 0.041 0.000 2.456 8 M HA 0.132 4.614 4.480 0.003 0.000 0.324 8 M C 0.938 177.239 176.300 0.001 0.000 1.124 8 M CA -0.351 54.966 55.300 0.029 0.000 0.959 8 M CB 1.322 33.946 32.600 0.039 0.000 1.692 8 M HN 0.696 nan 8.290 nan 0.000 0.444 9 S N 1.099 116.784 115.700 -0.024 0.000 2.434 9 S HA -0.249 4.223 4.470 0.003 0.000 0.303 9 S C 0.806 175.391 174.600 -0.024 0.000 1.373 9 S CA 2.003 60.191 58.200 -0.020 0.000 1.298 9 S CB -0.831 62.358 63.200 -0.019 0.000 1.581 9 S HN 1.212 nan 8.310 nan 0.000 0.788 10 G N -1.324 107.456 108.800 -0.033 0.000 2.398 10 G HA2 0.362 4.324 3.960 0.003 0.000 0.251 10 G HA3 0.362 4.324 3.960 0.003 0.000 0.251 10 G C -1.209 173.661 174.900 -0.051 0.000 1.277 10 G CA -0.202 44.876 45.100 -0.036 0.000 0.927 10 G HN 0.319 nan 8.290 nan 0.000 0.477 11 T N 1.134 115.659 114.554 -0.048 0.000 2.771 11 T HA 0.598 4.950 4.350 0.003 0.000 0.291 11 T C 1.006 175.668 174.700 -0.064 0.000 0.954 11 T CA 0.542 62.606 62.100 -0.060 0.000 1.045 11 T CB 1.176 70.016 68.868 -0.047 0.000 0.917 11 T HN 1.087 nan 8.240 nan 0.000 0.484 12 G N 1.610 110.356 108.800 -0.089 0.000 2.582 12 G HA2 0.379 4.341 3.960 0.003 0.000 0.232 12 G HA3 0.379 4.341 3.960 0.003 0.000 0.232 12 G C -0.114 174.745 174.900 -0.069 0.000 1.458 12 G CA -0.556 44.492 45.100 -0.085 0.000 1.062 12 G HN 0.746 nan 8.290 nan 0.000 0.566 13 E N -0.066 120.095 120.200 -0.065 0.000 2.392 13 E HA 0.026 4.378 4.350 0.003 0.000 0.259 13 E C 0.099 176.675 176.600 -0.040 0.000 1.108 13 E CA -0.559 55.816 56.400 -0.042 0.000 0.916 13 E CB 0.435 30.119 29.700 -0.028 0.000 0.989 13 E HN 0.405 nan 8.360 nan 0.000 0.432 14 N N 3.394 122.082 118.700 -0.020 0.000 2.497 14 N HA 0.015 4.757 4.740 0.003 0.000 0.271 14 N C 0.306 175.817 175.510 0.002 0.000 1.142 14 N CA 0.015 53.059 53.050 -0.009 0.000 0.965 14 N CB 0.559 39.045 38.487 -0.002 0.000 1.077 14 N HN 0.587 nan 8.380 nan 0.000 0.462 15 I N 0.515 121.091 120.570 0.010 0.000 3.856 15 I HA 0.477 4.649 4.170 0.003 0.000 0.330 15 I C 0.751 176.886 176.117 0.030 0.000 1.546 15 I CA -0.449 60.866 61.300 0.026 0.000 1.132 15 I CB 0.056 38.083 38.000 0.045 0.000 1.157 15 I HN 0.643 nan 8.210 nan 0.000 0.440 16 G N 2.443 111.262 108.800 0.031 0.000 2.378 16 G HA2 0.007 3.969 3.960 0.003 0.000 0.198 16 G HA3 0.007 3.969 3.960 0.003 0.000 0.198 16 G C -1.076 173.859 174.900 0.058 0.000 1.223 16 G CA -0.054 45.074 45.100 0.048 0.000 1.088 16 G HN 0.781 nan 8.290 nan 0.000 0.530 17 E N -1.371 118.883 120.200 0.090 0.000 2.445 17 E HA 0.764 5.116 4.350 0.003 0.000 0.279 17 E C -1.058 175.614 176.600 0.119 0.000 1.018 17 E CA -0.971 55.489 56.400 0.099 0.000 0.816 17 E CB 1.322 31.078 29.700 0.094 0.000 1.356 17 E HN 0.957 nan 8.360 nan 0.000 0.462 18 I N 1.474 122.113 120.570 0.115 0.000 2.410 18 I HA 0.377 4.549 4.170 0.003 0.000 0.286 18 I C -0.524 175.662 176.117 0.115 0.000 1.009 18 I CA -0.900 60.464 61.300 0.108 0.000 1.111 18 I CB 2.130 40.242 38.000 0.186 0.000 1.262 18 I HN 0.691 nan 8.210 nan 0.000 0.443 19 T N 3.939 118.545 114.554 0.088 0.000 2.743 19 T HA 0.584 4.936 4.350 0.003 0.000 0.293 19 T C -0.277 174.410 174.700 -0.022 0.000 0.945 19 T CA -0.613 61.523 62.100 0.061 0.000 1.030 19 T CB 1.017 69.950 68.868 0.108 0.000 0.912 19 T HN 0.185 nan 8.240 nan 0.000 0.483 20 V N 4.394 124.250 119.914 -0.096 0.000 2.439 20 V HA 0.706 4.828 4.120 0.003 0.000 0.282 20 V C 0.489 176.472 176.094 -0.185 0.000 1.039 20 V CA -0.676 61.455 62.300 -0.282 0.000 0.913 20 V CB 1.172 32.732 31.823 -0.439 0.000 0.983 20 V HN 1.208 nan 8.190 nan 0.000 0.460 21 S N 2.897 118.486 115.700 -0.185 0.000 2.595 21 S HA 0.667 5.139 4.470 0.003 0.000 0.281 21 S C -0.970 173.571 174.600 -0.098 0.000 1.117 21 S CA -1.059 57.080 58.200 -0.103 0.000 0.873 21 S CB 2.067 65.235 63.200 -0.053 0.000 1.108 21 S HN 0.679 nan 8.310 nan 0.000 0.477 22 E N 1.224 121.385 120.200 -0.064 0.000 2.249 22 E HA 0.563 4.915 4.350 0.003 0.000 0.280 22 E C -0.139 176.441 176.600 -0.033 0.000 1.016 22 E CA -0.702 55.669 56.400 -0.049 0.000 0.830 22 E CB 1.588 31.260 29.700 -0.046 0.000 1.081 22 E HN 0.804 nan 8.360 nan 0.000 0.395 23 T N -1.271 113.270 114.554 -0.021 0.000 2.887 23 T HA 0.337 4.689 4.350 0.003 0.000 0.292 23 T C -2.283 172.334 174.700 -0.137 0.000 1.087 23 T CA -2.079 60.008 62.100 -0.021 0.000 1.009 23 T CB 1.461 70.386 68.868 0.096 0.000 1.203 23 T HN 0.023 nan 8.240 nan 0.000 0.518 24 P HA 0.088 nan 4.420 nan 0.000 0.231 24 P C -0.272 176.511 177.300 -0.861 0.000 1.158 24 P CA 0.803 63.495 63.100 -0.681 0.000 0.763 24 P CB -0.262 30.871 31.700 -0.945 0.000 0.805 25 Y N -2.289 118.018 120.300 0.011 0.000 2.682 25 Y HA 0.556 5.107 4.550 0.003 0.000 0.251 25 Y C 1.308 177.228 175.900 0.033 0.000 1.172 25 Y CA -0.147 57.964 58.100 0.019 0.000 1.186 25 Y CB 0.402 38.872 38.460 0.017 0.000 1.216 25 Y HN -0.104 nan 8.280 nan 0.000 0.540 26 G N 0.123 108.982 108.800 0.100 0.000 2.331 26 G HA2 -0.043 3.918 3.960 0.003 0.000 0.402 26 G HA3 -0.043 3.918 3.960 0.003 0.000 0.402 26 G C -1.477 173.470 174.900 0.079 0.000 1.275 26 G CA -1.288 43.870 45.100 0.096 0.000 1.003 26 G HN 0.033 nan 8.290 nan 0.000 0.500 27 L N 0.044 121.317 121.223 0.083 0.000 2.380 27 L HA 0.589 4.931 4.340 0.003 0.000 0.273 27 L C 0.093 176.995 176.870 0.052 0.000 1.138 27 L CA -0.622 54.217 54.840 -0.002 0.000 0.832 27 L CB 1.209 43.224 42.059 -0.073 0.000 1.124 27 L HN 0.552 nan 8.230 nan 0.000 0.454 28 L N 3.801 124.984 121.223 -0.067 0.000 2.305 28 L HA 0.461 4.803 4.340 0.003 0.000 0.284 28 L C -0.974 175.848 176.870 -0.079 0.000 1.013 28 L CA 0.141 55.001 54.840 0.034 0.000 0.819 28 L CB 0.978 43.052 42.059 0.025 0.000 1.227 28 L HN 0.172 nan 8.230 nan 0.000 0.417 29 F N 3.285 123.285 119.950 0.084 0.000 2.334 29 F HA 0.411 4.939 4.527 0.002 0.000 0.367 29 F C 0.598 176.404 175.800 0.009 0.000 1.115 29 F CA -0.426 57.636 58.000 0.104 0.000 1.116 29 F CB 1.094 40.257 39.000 0.272 0.000 1.230 29 F HN 0.356 nan 8.300 nan 0.000 0.484 30 T N 6.004 120.591 114.554 0.054 0.000 2.781 30 T HA 0.277 4.629 4.350 0.003 0.000 0.305 30 T C -2.517 172.025 174.700 -0.263 0.000 1.001 30 T CA -1.442 60.594 62.100 -0.106 0.000 0.950 30 T CB 0.721 69.515 68.868 -0.124 0.000 0.955 30 T HN 0.208 nan 8.240 nan 0.000 0.471 31 P HA 0.276 nan 4.420 nan 0.000 0.282 31 P C -0.877 176.149 177.300 -0.458 0.000 1.249 31 P CA -0.576 62.361 63.100 -0.273 0.000 0.806 31 P CB 0.907 32.492 31.700 -0.192 0.000 0.984 32 H N 2.938 122.010 119.070 0.003 0.000 2.380 32 H HA 0.413 4.971 4.556 0.003 0.000 0.231 32 H C -0.178 175.148 175.328 -0.003 0.000 1.415 32 H CA -0.161 55.889 56.048 0.004 0.000 1.433 32 H CB 0.174 29.941 29.762 0.009 0.000 1.544 32 H HN 0.294 nan 8.280 nan 0.000 0.503 33 L N 1.668 122.923 121.223 0.052 0.000 2.309 33 L HA 0.503 4.845 4.340 0.003 0.000 0.261 33 L C 0.264 177.143 176.870 0.014 0.000 1.021 33 L CA -1.057 53.796 54.840 0.022 0.000 0.823 33 L CB 2.234 44.277 42.059 -0.027 0.000 1.366 33 L HN 0.388 nan 8.230 nan 0.000 0.423 34 N N -0.554 118.154 118.700 0.014 0.000 2.732 34 N HA 0.377 5.118 4.740 0.003 0.000 0.259 34 N C 0.137 175.661 175.510 0.023 0.000 1.402 34 N CA 0.052 53.110 53.050 0.013 0.000 0.829 34 N CB 2.089 40.589 38.487 0.021 0.000 1.495 34 N HN 0.751 nan 8.380 nan 0.000 0.511 35 G N -0.392 108.421 108.800 0.021 0.000 2.182 35 G HA2 -0.177 3.785 3.960 0.003 0.000 0.248 35 G HA3 -0.177 3.785 3.960 0.003 0.000 0.248 35 G C -0.819 174.111 174.900 0.050 0.000 1.042 35 G CA 0.601 45.732 45.100 0.052 0.000 0.775 35 G HN 0.527 nan 8.290 nan 0.000 0.501 36 L N 0.077 121.264 121.223 -0.059 0.000 2.323 36 L HA 0.749 5.091 4.340 0.003 0.000 0.265 36 L C 1.117 177.874 176.870 -0.188 0.000 1.012 36 L CA -0.655 54.044 54.840 -0.235 0.000 0.820 36 L CB 2.010 43.863 42.059 -0.342 0.000 1.334 36 L HN 0.318 nan 8.230 nan 0.000 0.427 37 T N -0.924 113.504 114.554 -0.210 0.000 2.884 37 T HA 0.348 4.699 4.350 0.003 0.000 0.298 37 T C -2.500 172.243 174.700 0.073 0.000 0.998 37 T CA -1.516 60.560 62.100 -0.040 0.000 1.124 37 T CB 0.734 69.590 68.868 -0.021 0.000 0.931 37 T HN 0.179 nan 8.240 nan 0.000 0.531 38 P HA 0.436 nan 4.420 nan 0.000 0.266 38 P C 0.815 178.135 177.300 0.032 0.000 1.193 38 P CA 1.047 64.159 63.100 0.020 0.000 0.770 38 P CB 0.184 31.879 31.700 -0.008 0.000 0.836 39 G N 1.400 110.215 108.800 0.024 0.000 2.352 39 G HA2 -0.065 3.897 3.960 0.003 0.000 0.324 39 G HA3 -0.065 3.897 3.960 0.003 0.000 0.324 39 G C -1.386 173.530 174.900 0.027 0.000 1.249 39 G CA -0.829 44.261 45.100 -0.017 0.000 1.053 39 G HN 0.463 nan 8.290 nan 0.000 0.492 40 I N 1.310 121.851 120.570 -0.050 0.000 2.339 40 I HA 0.474 4.646 4.170 0.003 0.000 0.290 40 I C -0.217 175.853 176.117 -0.078 0.000 0.994 40 I CA -0.680 60.614 61.300 -0.011 0.000 1.191 40 I CB 1.587 39.559 38.000 -0.046 0.000 1.343 40 I HN 0.456 nan 8.210 nan 0.000 0.458 41 H N 3.241 122.292 119.070 -0.032 0.000 2.529 41 H HA 0.463 5.021 4.556 0.003 0.000 0.348 41 H C 0.459 175.814 175.328 0.045 0.000 1.152 41 H CA -0.453 55.594 56.048 -0.002 0.000 1.202 41 H CB 1.665 31.412 29.762 -0.025 0.000 1.562 41 H HN 0.695 nan 8.280 nan 0.000 0.515 42 G N 1.433 110.335 108.800 0.170 0.000 2.340 42 G HA2 0.229 4.191 3.960 0.003 0.000 0.245 42 G HA3 0.229 4.191 3.960 0.003 0.000 0.245 42 G C -1.054 173.854 174.900 0.014 0.000 1.294 42 G CA 0.108 45.253 45.100 0.075 0.000 0.896 42 G HN 0.411 nan 8.290 nan 0.000 0.522 43 F N 3.550 123.193 119.950 -0.511 0.000 2.659 43 F HA 0.526 5.055 4.527 0.004 0.000 0.342 43 F C -0.557 174.905 175.800 -0.565 0.000 1.168 43 F CA -1.293 56.456 58.000 -0.418 0.000 1.003 43 F CB 0.966 39.852 39.000 -0.191 0.000 1.267 43 F HN 0.647 nan 8.300 nan 0.000 0.463 44 H N 2.629 121.577 119.070 -0.203 0.000 2.985 44 H HA 0.679 5.237 4.556 0.003 0.000 0.360 44 H C -1.258 173.907 175.328 -0.271 0.000 1.221 44 H CA -1.445 54.371 56.048 -0.386 0.000 1.121 44 H CB 1.766 31.218 29.762 -0.516 0.000 1.854 44 H HN 0.218 nan 8.280 nan 0.000 0.551 45 V N 2.372 122.188 119.914 -0.163 0.000 2.406 45 V HA 0.127 4.249 4.120 0.003 0.000 0.272 45 V C 0.115 176.223 176.094 0.024 0.000 1.043 45 V CA -0.294 61.970 62.300 -0.061 0.000 0.915 45 V CB 0.086 31.841 31.823 -0.114 0.000 0.988 45 V HN 0.706 nan 8.190 nan 0.000 0.466 46 H N 2.638 121.691 119.070 -0.028 0.000 2.525 46 H HA 0.245 4.803 4.556 0.002 0.000 0.340 46 H C 0.914 176.259 175.328 0.028 0.000 1.168 46 H CA -0.503 55.557 56.048 0.021 0.000 1.247 46 H CB 2.141 31.951 29.762 0.079 0.000 1.568 46 H HN 0.636 nan 8.280 nan 0.000 0.536 47 T N 1.051 115.669 114.554 0.106 0.000 2.622 47 T HA -0.133 4.218 4.350 0.003 0.000 0.266 47 T C 0.748 175.613 174.700 0.275 0.000 1.047 47 T CA 0.973 63.152 62.100 0.132 0.000 1.159 47 T CB -0.107 68.806 68.868 0.075 0.000 0.863 47 T HN 0.530 nan 8.240 nan 0.000 0.422 48 N N 2.176 120.987 118.700 0.185 0.000 2.518 48 N HA 0.209 4.951 4.740 0.003 0.000 0.283 48 N C -2.716 172.863 175.510 0.115 0.000 1.119 48 N CA -1.838 51.294 53.050 0.136 0.000 0.983 48 N CB 0.820 39.362 38.487 0.091 0.000 1.139 48 N HN 0.089 nan 8.380 nan 0.000 0.465 49 P HA 0.066 nan 4.420 nan 0.000 0.249 49 P C -0.496 176.823 177.300 0.032 0.000 1.686 49 P CA 0.476 63.599 63.100 0.038 0.000 0.873 49 P CB 0.050 31.750 31.700 -0.000 0.000 1.828 50 S N -1.074 114.650 115.700 0.040 0.000 2.550 50 S HA 0.415 4.886 4.470 0.003 0.000 0.270 50 S C -0.074 174.533 174.600 0.012 0.000 1.145 50 S CA -0.468 57.746 58.200 0.022 0.000 0.852 50 S CB 0.678 63.891 63.200 0.021 0.000 1.119 50 S HN 0.083 nan 8.310 nan 0.000 0.465 51 c N 3.248 121.845 118.600 -0.005 0.000 3.525 51 c HA 0.445 5.017 4.570 0.003 0.000 0.289 51 c C -0.170 173.902 174.090 -0.030 0.000 1.496 51 c CA -0.495 55.817 56.329 -0.028 0.000 1.804 51 c CB -0.729 41.759 42.510 -0.035 0.000 2.708 51 c HN 0.738 nan 8.230 nan 0.000 0.642 52 M N 1.789 121.379 119.600 -0.017 0.000 2.246 52 M HA 0.150 4.632 4.480 0.003 0.000 0.350 52 M C 0.496 176.787 176.300 -0.016 0.000 1.406 52 M CA 0.537 55.828 55.300 -0.017 0.000 1.089 52 M CB -0.438 32.157 32.600 -0.008 0.000 1.782 52 M HN 0.042 nan 8.290 nan 0.000 0.457 53 V N 5.645 125.563 119.914 0.007 0.000 3.687 53 V HA -0.209 3.913 4.120 0.003 0.000 0.364 53 V C -1.907 174.188 176.094 0.001 0.000 1.652 53 V CA -0.345 61.962 62.300 0.011 0.000 1.839 53 V CB -1.128 30.707 31.823 0.020 0.000 1.496 53 V HN 0.715 nan 8.190 nan 0.000 0.443 54 P HA 0.299 nan 4.420 nan 0.000 0.261 54 P C 0.577 177.855 177.300 -0.037 0.000 1.183 54 P CA 1.200 64.282 63.100 -0.030 0.000 0.761 54 P CB 0.439 32.115 31.700 -0.040 0.000 0.785 55 A N 2.585 125.378 122.820 -0.045 0.000 2.826 55 A HA -0.237 4.085 4.320 0.003 0.000 0.274 55 A C 1.239 178.808 177.584 -0.025 0.000 1.443 55 A CA 0.918 52.924 52.037 -0.052 0.000 0.833 55 A CB -2.348 16.592 19.000 -0.100 0.000 1.023 55 A HN 0.562 nan 8.150 nan 0.000 0.600 56 L N -1.235 119.988 121.223 -0.001 0.000 2.131 56 L HA -0.052 4.290 4.340 0.003 0.000 0.210 56 L C 2.082 178.973 176.870 0.036 0.000 1.092 56 L CA 2.623 57.478 54.840 0.025 0.000 0.759 56 L CB -0.385 41.688 42.059 0.023 0.000 0.903 56 L HN 0.555 nan 8.230 nan 0.000 0.435 57 M N -0.678 118.935 119.600 0.023 0.000 2.686 57 M HA 0.103 4.584 4.480 0.003 0.000 0.246 57 M C 1.919 178.247 176.300 0.047 0.000 1.096 57 M CA 0.775 56.093 55.300 0.030 0.000 1.076 57 M CB -1.693 30.918 32.600 0.018 0.000 1.504 57 M HN 0.393 nan 8.290 nan 0.000 0.524 58 A N -0.321 122.531 122.820 0.054 0.000 2.238 58 A HA 0.462 4.784 4.320 0.003 0.000 0.208 58 A C 1.472 179.158 177.584 0.171 0.000 1.177 58 A CA 0.700 52.790 52.037 0.087 0.000 0.804 58 A CB -0.766 18.247 19.000 0.022 0.000 0.823 58 A HN 0.553 nan 8.150 nan 0.000 0.482 59 G N -1.377 107.509 108.800 0.143 0.000 2.569 59 G HA2 0.129 4.091 3.960 0.003 0.000 0.259 59 G HA3 0.129 4.091 3.960 0.003 0.000 0.259 59 G C 0.600 175.615 174.900 0.192 0.000 1.263 59 G CA -0.149 45.031 45.100 0.133 0.000 0.928 59 G HN 1.400 nan 8.290 nan 0.000 0.572 60 G N -2.198 106.632 108.800 0.050 0.000 2.583 60 G HA2 0.615 4.576 3.960 0.003 0.000 0.280 60 G HA3 0.615 4.576 3.960 0.003 0.000 0.280 60 G C -0.144 174.576 174.900 -0.300 0.000 1.376 60 G CA -0.158 44.875 45.100 -0.113 0.000 1.043 60 G HN 0.894 nan 8.290 nan 0.000 0.538 61 H N -0.711 117.955 119.070 -0.673 0.000 2.764 61 H HA 0.106 4.663 4.556 0.002 0.000 0.341 61 H C 0.080 175.134 175.328 -0.457 0.000 1.072 61 H CA -0.962 54.637 56.048 -0.749 0.000 1.444 61 H CB 1.640 30.828 29.762 -0.956 0.000 1.458 61 H HN 0.195 nan 8.280 nan 0.000 0.572 62 L N 3.654 124.746 121.223 -0.219 0.000 2.660 62 L HA -0.069 4.273 4.340 0.003 0.000 0.272 62 L C -0.198 176.618 176.870 -0.092 0.000 1.194 62 L CA 0.663 55.387 54.840 -0.194 0.000 0.945 62 L CB -0.221 41.659 42.059 -0.298 0.000 1.212 62 L HN 0.648 nan 8.230 nan 0.000 0.490 63 D N 6.567 126.948 120.400 -0.033 0.000 2.586 63 D HA 0.298 4.940 4.640 0.003 0.000 0.254 63 D C -1.842 174.477 176.300 0.032 0.000 1.248 63 D CA -0.999 53.039 54.000 0.063 0.000 0.843 63 D CB 1.084 42.020 40.800 0.226 0.000 1.332 63 D HN 0.355 nan 8.370 nan 0.000 0.523 64 P HA -0.106 nan 4.420 nan 0.000 0.214 64 P C 0.955 178.266 177.300 0.018 0.000 1.162 64 P CA 0.781 63.891 63.100 0.017 0.000 0.879 64 P CB 0.480 32.190 31.700 0.016 0.000 0.786 65 E N 0.444 120.653 120.200 0.014 0.000 2.448 65 E HA -0.137 4.215 4.350 0.003 0.000 0.203 65 E C 0.289 176.894 176.600 0.008 0.000 1.046 65 E CA 0.540 56.944 56.400 0.008 0.000 0.871 65 E CB -0.739 28.960 29.700 -0.001 0.000 0.790 65 E HN 0.413 nan 8.360 nan 0.000 0.545 66 K N 0.371 120.783 120.400 0.019 0.000 3.653 66 K HA -0.166 4.155 4.320 0.003 0.000 0.275 66 K C 0.411 177.012 176.600 0.002 0.000 0.962 66 K CA 0.557 56.856 56.287 0.020 0.000 0.773 66 K CB -1.684 30.824 32.500 0.013 0.000 1.463 66 K HN 0.111 nan 8.250 nan 0.000 0.450 67 T N 0.461 115.008 114.554 -0.011 0.000 3.309 67 T HA 0.214 4.566 4.350 0.003 0.000 0.182 67 T C -0.235 174.413 174.700 -0.087 0.000 0.697 67 T CA 0.164 62.225 62.100 -0.066 0.000 2.501 67 T CB 0.114 68.907 68.868 -0.125 0.000 2.296 67 T HN 0.480 nan 8.240 nan 0.000 0.349 68 K N -0.015 120.157 120.400 -0.380 0.000 10.544 68 K HA -0.084 4.237 4.320 0.003 0.000 1.137 68 K C -1.445 174.761 176.600 -0.655 0.000 2.183 68 K CA -0.401 55.674 56.287 -0.354 0.000 0.920 68 K CB -0.711 31.669 32.500 -0.199 0.000 1.450 68 K HN 0.758 nan 8.250 nan 0.000 0.436 69 H N 2.830 121.696 119.070 -0.341 0.000 2.673 69 H HA 0.355 4.912 4.556 0.002 0.000 0.293 69 H C -0.098 175.203 175.328 -0.046 0.000 1.065 69 H CA -0.717 55.265 56.048 -0.110 0.000 1.236 69 H CB 0.539 30.362 29.762 0.102 0.000 1.389 69 H HN 0.431 nan 8.280 nan 0.000 0.481 70 L N 4.007 125.021 121.223 -0.349 0.000 2.858 70 L HA 0.408 4.750 4.340 0.003 0.000 0.251 70 L C 1.052 177.743 176.870 -0.298 0.000 1.149 70 L CA 0.989 55.693 54.840 -0.226 0.000 0.955 70 L CB -0.305 41.667 42.059 -0.144 0.000 1.289 70 L HN 0.975 nan 8.230 nan 0.000 0.542 71 G N 1.445 109.918 108.800 -0.544 0.000 2.592 71 G HA2 -0.135 3.827 3.960 0.003 0.000 0.684 71 G HA3 -0.135 3.827 3.960 0.003 0.000 0.684 71 G C -2.249 172.258 174.900 -0.657 0.000 1.291 71 G CA -0.204 44.466 45.100 -0.716 0.000 0.891 71 G HN -0.054 nan 8.290 nan 0.000 0.544 72 P HA 0.087 nan 4.420 nan 0.000 0.245 72 P C 0.342 177.351 177.300 -0.484 0.000 1.212 72 P CA 1.176 63.855 63.100 -0.701 0.000 0.774 72 P CB -0.199 31.005 31.700 -0.827 0.000 0.999 73 Y N -1.945 118.221 120.300 -0.224 0.000 2.626 73 Y HA 0.310 4.862 4.550 0.003 0.000 0.248 73 Y C 0.847 176.689 175.900 -0.096 0.000 1.147 73 Y CA -0.843 57.183 58.100 -0.124 0.000 1.219 73 Y CB 0.474 38.875 38.460 -0.098 0.000 1.279 73 Y HN -0.100 nan 8.280 nan 0.000 0.541 74 N N 2.018 120.704 118.700 -0.024 0.000 2.626 74 N HA 0.001 4.743 4.740 0.003 0.000 0.249 74 N C 0.257 175.735 175.510 -0.054 0.000 1.021 74 N CA -0.044 52.988 53.050 -0.030 0.000 0.886 74 N CB 0.718 39.172 38.487 -0.055 0.000 1.149 74 N HN 0.367 nan 8.380 nan 0.000 0.517 75 D N 2.366 122.751 120.400 -0.025 0.000 2.354 75 D HA -0.182 4.459 4.640 0.003 0.000 0.216 75 D C 0.012 176.286 176.300 -0.043 0.000 0.970 75 D CA 1.030 55.013 54.000 -0.029 0.000 0.905 75 D CB 0.196 40.990 40.800 -0.010 0.000 0.903 75 D HN 0.454 nan 8.370 nan 0.000 0.508 76 K N 0.331 120.700 120.400 -0.052 0.000 2.589 76 K HA 0.354 4.676 4.320 0.003 0.000 0.204 76 K C 0.787 177.326 176.600 -0.102 0.000 1.029 76 K CA -0.055 56.195 56.287 -0.062 0.000 1.177 76 K CB 0.751 33.222 32.500 -0.049 0.000 0.902 76 K HN 0.215 nan 8.250 nan 0.000 0.501 77 G N -0.609 108.117 108.800 -0.124 0.000 2.782 77 G HA2 0.167 4.128 3.960 0.003 0.000 0.304 77 G HA3 0.167 4.128 3.960 0.003 0.000 0.304 77 G C -1.465 173.343 174.900 -0.153 0.000 1.315 77 G CA -0.985 43.990 45.100 -0.209 0.000 0.791 77 G HN 0.273 nan 8.290 nan 0.000 0.519 78 H N -0.107 118.922 119.070 -0.069 0.000 3.195 78 H HA -0.013 4.544 4.556 0.003 0.000 0.302 78 H C 1.413 176.683 175.328 -0.098 0.000 0.950 78 H CA -0.106 55.907 56.048 -0.058 0.000 1.398 78 H CB 1.219 30.986 29.762 0.008 0.000 1.377 78 H HN 0.311 nan 8.280 nan 0.000 0.572 79 L N 3.686 124.934 121.223 0.041 0.000 2.291 79 L HA 0.061 4.403 4.340 0.003 0.000 0.214 79 L C 2.190 179.024 176.870 -0.061 0.000 1.120 79 L CA 1.696 56.523 54.840 -0.023 0.000 0.799 79 L CB -0.355 41.690 42.059 -0.022 0.000 0.925 79 L HN 0.774 nan 8.230 nan 0.000 0.446 80 G N -1.332 107.420 108.800 -0.080 0.000 2.920 80 G HA2 -0.091 3.871 3.960 0.003 0.000 0.208 80 G HA3 -0.091 3.871 3.960 0.003 0.000 0.208 80 G C -0.050 174.736 174.900 -0.190 0.000 1.159 80 G CA -0.160 44.849 45.100 -0.153 0.000 0.784 80 G HN 0.319 nan 8.290 nan 0.000 0.535 81 D N 0.886 121.196 120.400 -0.151 0.000 2.346 81 D HA 0.328 4.970 4.640 0.003 0.000 0.260 81 D C 0.122 176.284 176.300 -0.229 0.000 1.252 81 D CA -0.027 53.880 54.000 -0.155 0.000 0.895 81 D CB 1.545 42.194 40.800 -0.251 0.000 1.097 81 D HN -0.127 nan 8.370 nan 0.000 0.489 82 L N 4.359 125.444 121.223 -0.231 0.000 2.365 82 L HA 0.507 4.849 4.340 0.003 0.000 0.267 82 L C -2.003 174.776 176.870 -0.152 0.000 1.033 82 L CA -2.408 52.234 54.840 -0.331 0.000 0.802 82 L CB 0.394 42.013 42.059 -0.734 0.000 1.267 82 L HN 0.147 nan 8.230 nan 0.000 0.457 83 P HA 0.174 nan 4.420 nan 0.000 0.272 83 P C -0.325 177.141 177.300 0.277 0.000 1.223 83 P CA -0.370 62.782 63.100 0.087 0.000 0.784 83 P CB 0.434 32.221 31.700 0.144 0.000 0.923 84 G N 1.859 110.870 108.800 0.350 0.000 2.353 84 G HA2 0.190 4.152 3.960 0.003 0.000 0.239 84 G HA3 0.190 4.152 3.960 0.003 0.000 0.239 84 G C -0.494 174.509 174.900 0.172 0.000 1.295 84 G CA -0.195 45.050 45.100 0.241 0.000 0.884 84 G HN 0.496 nan 8.290 nan 0.000 0.537 85 L N 3.379 124.662 121.223 0.100 0.000 2.410 85 L HA 0.325 4.667 4.340 0.003 0.000 0.273 85 L C 0.200 177.076 176.870 0.011 0.000 1.144 85 L CA 0.026 54.831 54.840 -0.058 0.000 0.863 85 L CB 1.152 43.048 42.059 -0.271 0.000 1.140 85 L HN 0.225 nan 8.230 nan 0.000 0.463 86 V N 6.586 126.507 119.914 0.012 0.000 2.385 86 V HA 0.306 4.428 4.120 0.003 0.000 0.269 86 V C -0.078 176.004 176.094 -0.020 0.000 1.043 86 V CA -0.554 61.737 62.300 -0.015 0.000 0.906 86 V CB 1.257 33.017 31.823 -0.105 0.000 0.995 86 V HN 0.528 nan 8.190 nan 0.000 0.467 87 V N 5.992 125.902 119.914 -0.006 0.000 2.370 87 V HA 0.386 4.507 4.120 0.003 0.000 0.283 87 V C 0.350 176.432 176.094 -0.019 0.000 1.023 87 V CA -0.972 61.313 62.300 -0.025 0.000 0.857 87 V CB 1.433 33.239 31.823 -0.028 0.000 0.985 87 V HN 0.853 nan 8.190 nan 0.000 0.443 88 N N 3.188 121.876 118.700 -0.021 0.000 2.288 88 N HA 0.150 4.891 4.740 0.003 0.000 0.237 88 N C 1.346 176.847 175.510 -0.015 0.000 1.311 88 N CA 0.342 53.383 53.050 -0.016 0.000 0.909 88 N CB 0.819 39.303 38.487 -0.004 0.000 1.167 88 N HN 0.719 nan 8.380 nan 0.000 0.476 89 A N 0.059 122.871 122.820 -0.013 0.000 2.067 89 A HA -0.153 4.169 4.320 0.003 0.000 0.219 89 A C 1.032 178.610 177.584 -0.009 0.000 1.158 89 A CA 1.453 53.482 52.037 -0.012 0.000 0.661 89 A CB -0.354 18.639 19.000 -0.011 0.000 0.801 89 A HN 0.747 nan 8.150 nan 0.000 0.452 90 D N -2.157 118.240 120.400 -0.006 0.000 2.358 90 D HA 0.283 4.925 4.640 0.003 0.000 0.224 90 D C 1.068 177.365 176.300 -0.006 0.000 1.123 90 D CA 0.622 54.620 54.000 -0.003 0.000 0.833 90 D CB -0.568 40.233 40.800 0.002 0.000 0.946 90 D HN 0.635 nan 8.370 nan 0.000 0.505 91 G N 0.508 109.300 108.800 -0.014 0.000 2.179 91 G HA2 -0.285 3.677 3.960 0.003 0.000 0.260 91 G HA3 -0.285 3.677 3.960 0.003 0.000 0.260 91 G C 0.495 175.377 174.900 -0.029 0.000 0.977 91 G CA 0.692 45.777 45.100 -0.025 0.000 0.641 91 G HN 0.794 nan 8.290 nan 0.000 0.533 92 T N -1.820 112.724 114.554 -0.016 0.000 2.934 92 T HA 0.824 5.176 4.350 0.003 0.000 0.283 92 T C -0.048 174.639 174.700 -0.021 0.000 1.005 92 T CA 0.326 62.420 62.100 -0.010 0.000 1.041 92 T CB 2.350 71.225 68.868 0.012 0.000 1.042 92 T HN 1.749 nan 8.240 nan 0.000 0.505 93 A N 1.517 124.321 122.820 -0.027 0.000 2.332 93 A HA 0.677 4.998 4.320 0.003 0.000 0.300 93 A C 0.829 178.398 177.584 -0.025 0.000 1.153 93 A CA -0.360 51.653 52.037 -0.040 0.000 0.764 93 A CB 1.056 19.996 19.000 -0.101 0.000 1.174 93 A HN 1.170 nan 8.150 nan 0.000 0.467 94 T N -1.224 113.338 114.554 0.014 0.000 2.993 94 T HA 0.158 4.510 4.350 0.003 0.000 0.260 94 T C 0.239 174.958 174.700 0.031 0.000 0.939 94 T CA 0.056 62.159 62.100 0.004 0.000 0.886 94 T CB -0.593 68.307 68.868 0.054 0.000 1.209 94 T HN 0.488 nan 8.240 nan 0.000 0.518 95 Y N 4.826 125.100 120.300 -0.043 0.000 2.745 95 Y HA 0.346 4.898 4.550 0.003 0.000 0.335 95 Y C -2.585 173.306 175.900 -0.015 0.000 1.212 95 Y CA -2.155 55.934 58.100 -0.018 0.000 1.535 95 Y CB 0.263 38.719 38.460 -0.006 0.000 1.220 95 Y HN 0.085 nan 8.280 nan 0.000 0.531 96 P HA 0.167 nan 4.420 nan 0.000 0.271 96 P C -1.207 175.986 177.300 -0.179 0.000 1.216 96 P CA 0.156 63.124 63.100 -0.219 0.000 0.776 96 P CB 0.629 32.203 31.700 -0.212 0.000 0.881 97 L N 3.022 124.287 121.223 0.070 0.000 2.356 97 L HA 0.501 4.843 4.340 0.003 0.000 0.277 97 L C -0.437 176.596 176.870 0.273 0.000 0.996 97 L CA -0.996 53.957 54.840 0.188 0.000 0.822 97 L CB 1.647 43.861 42.059 0.258 0.000 1.256 97 L HN 0.215 nan 8.230 nan 0.000 0.413 98 L N 3.490 124.850 121.223 0.228 0.000 2.272 98 L HA 0.734 5.076 4.340 0.003 0.000 0.289 98 L C -0.008 177.024 176.870 0.271 0.000 1.032 98 L CA -0.028 54.960 54.840 0.248 0.000 0.810 98 L CB 1.440 43.604 42.059 0.175 0.000 1.205 98 L HN 0.677 nan 8.230 nan 0.000 0.422 99 A N 7.514 130.511 122.820 0.295 0.000 2.654 99 A HA 0.548 4.870 4.320 0.003 0.000 0.345 99 A C -1.740 175.964 177.584 0.200 0.000 1.368 99 A CA -1.173 50.991 52.037 0.211 0.000 0.895 99 A CB -0.136 18.993 19.000 0.214 0.000 1.143 99 A HN 0.718 nan 8.150 nan 0.000 0.490 100 P HA -0.204 nan 4.420 nan 0.000 0.220 100 P C 1.094 178.468 177.300 0.123 0.000 1.144 100 P CA 1.010 64.212 63.100 0.170 0.000 0.800 100 P CB 0.220 32.023 31.700 0.171 0.000 0.772 101 R N -1.529 119.033 120.500 0.103 0.000 2.193 101 R HA 0.073 4.415 4.340 0.003 0.000 0.213 101 R C 1.040 177.376 176.300 0.060 0.000 1.055 101 R CA 0.319 56.457 56.100 0.063 0.000 0.995 101 R CB -0.122 30.195 30.300 0.028 0.000 0.893 101 R HN 0.222 nan 8.270 nan 0.000 0.459 106 S N 0.981 116.687 115.700 0.011 0.000 2.503 106 S HA 0.548 5.020 4.470 0.003 0.000 0.301 106 S C 1.132 175.733 174.600 0.003 0.000 1.087 106 S CA -0.809 57.392 58.200 0.002 0.000 1.042 106 S CB 1.914 65.118 63.200 0.007 0.000 1.043 106 S HN 0.117 nan 8.310 nan 0.000 0.489 107 L N 2.299 123.513 121.223 -0.015 0.000 2.265 107 L HA -0.100 4.242 4.340 0.003 0.000 0.215 107 L C 2.813 179.690 176.870 0.012 0.000 1.117 107 L CA 1.341 56.170 54.840 -0.018 0.000 0.782 107 L CB -0.671 41.368 42.059 -0.032 0.000 0.914 107 L HN 0.963 nan 8.230 nan 0.000 0.441 108 S N -0.701 115.008 115.700 0.015 0.000 2.402 108 S HA -0.189 4.283 4.470 0.003 0.000 0.229 108 S C 1.609 176.241 174.600 0.054 0.000 1.021 108 S CA 0.887 59.102 58.200 0.024 0.000 0.974 108 S CB -0.344 62.866 63.200 0.016 0.000 0.800 108 S HN 0.506 nan 8.310 nan 0.000 0.484 109 E N 1.156 121.398 120.200 0.070 0.000 2.333 109 E HA 0.002 4.354 4.350 0.003 0.000 0.198 109 E C 1.620 178.343 176.600 0.204 0.000 1.007 109 E CA 0.923 57.391 56.400 0.114 0.000 0.845 109 E CB -0.357 29.394 29.700 0.084 0.000 0.766 109 E HN 0.576 nan 8.360 nan 0.000 0.507 110 L N 0.485 121.813 121.223 0.175 0.000 2.529 110 L HA 0.071 4.413 4.340 0.003 0.000 0.223 110 L C 0.656 177.641 176.870 0.192 0.000 1.113 110 L CA 0.055 55.043 54.840 0.247 0.000 0.861 110 L CB 0.065 42.224 42.059 0.167 0.000 1.012 110 L HN -0.101 nan 8.230 nan 0.000 0.461 111 K N 0.750 121.186 120.400 0.061 0.000 2.448 111 K HA 0.221 4.542 4.320 0.003 0.000 0.278 111 K C 1.046 177.481 176.600 -0.275 0.000 1.009 111 K CA 0.734 56.989 56.287 -0.053 0.000 0.995 111 K CB 0.418 32.894 32.500 -0.040 0.000 0.917 111 K HN 0.199 nan 8.250 nan 0.000 0.481 112 G N 2.011 110.665 108.800 -0.242 0.000 2.143 112 G HA2 -0.210 3.751 3.960 0.003 0.000 0.248 112 G HA3 -0.210 3.751 3.960 0.003 0.000 0.248 112 G C -0.081 174.540 174.900 -0.466 0.000 0.991 112 G CA 0.015 44.907 45.100 -0.346 0.000 0.689 112 G HN 0.730 nan 8.290 nan 0.000 0.522 113 H N -0.498 118.598 119.070 0.044 0.000 3.471 113 H HA 0.844 5.402 4.556 0.003 0.000 0.318 113 H C 0.366 175.731 175.328 0.061 0.000 1.676 113 H CA 0.113 56.195 56.048 0.056 0.000 1.293 113 H CB 1.337 31.134 29.762 0.059 0.000 1.738 113 H HN 0.730 nan 8.280 nan 0.000 0.690 114 S N 0.168 116.010 115.700 0.237 0.000 2.579 114 S HA 0.589 5.061 4.470 0.003 0.000 0.272 114 S C -1.172 173.502 174.600 0.124 0.000 1.141 114 S CA -0.994 57.292 58.200 0.143 0.000 0.843 114 S CB 1.545 64.802 63.200 0.096 0.000 1.122 114 S HN 0.366 nan 8.310 nan 0.000 0.468 115 L N 1.636 122.919 121.223 0.100 0.000 2.307 115 L HA 0.675 5.017 4.340 0.003 0.000 0.284 115 L C -0.639 176.266 176.870 0.058 0.000 1.023 115 L CA -0.614 54.279 54.840 0.088 0.000 0.810 115 L CB 1.639 43.825 42.059 0.212 0.000 1.231 115 L HN 0.706 nan 8.230 nan 0.000 0.423 116 M N 4.066 123.680 119.600 0.023 0.000 2.393 116 M HA 0.565 5.047 4.480 0.003 0.000 0.316 116 M C -1.199 175.154 176.300 0.088 0.000 1.087 116 M CA -0.025 55.229 55.300 -0.077 0.000 0.937 116 M CB 2.051 34.405 32.600 -0.410 0.000 1.668 116 M HN 0.353 nan 8.290 nan 0.000 0.438 117 I N 4.754 125.339 120.570 0.025 0.000 2.411 117 I HA 0.338 4.510 4.170 0.003 0.000 0.284 117 I C -0.277 175.886 176.117 0.077 0.000 1.012 117 I CA -0.696 60.676 61.300 0.121 0.000 1.119 117 I CB 0.982 39.036 38.000 0.089 0.000 1.261 117 I HN 0.632 nan 8.210 nan 0.000 0.448 118 H N 4.950 124.133 119.070 0.187 0.000 2.505 118 H HA 0.325 4.883 4.556 0.003 0.000 0.358 118 H C 0.378 175.865 175.328 0.265 0.000 1.304 118 H CA -0.481 55.695 56.048 0.214 0.000 1.393 118 H CB 1.740 31.617 29.762 0.192 0.000 1.591 118 H HN 0.486 nan 8.280 nan 0.000 0.595 119 K N 0.698 121.295 120.400 0.329 0.000 2.116 119 K HA 0.030 4.352 4.320 0.003 0.000 0.203 119 K C 1.302 177.897 176.600 -0.009 0.000 1.052 119 K CA 0.610 57.007 56.287 0.183 0.000 0.952 119 K CB 0.029 32.615 32.500 0.143 0.000 0.729 119 K HN 0.565 nan 8.250 nan 0.000 0.446 120 G N 0.213 109.032 108.800 0.031 0.000 2.525 120 G HA2 0.386 4.348 3.960 0.003 0.000 0.287 120 G HA3 0.386 4.348 3.960 0.003 0.000 0.287 120 G C 0.232 175.067 174.900 -0.109 0.000 1.350 120 G CA -0.311 44.745 45.100 -0.074 0.000 1.039 120 G HN 0.247 nan 8.290 nan 0.000 0.513 121 G N -1.754 106.979 108.800 -0.112 0.000 2.582 121 G HA2 0.448 4.409 3.960 0.003 0.000 0.232 121 G HA3 0.448 4.409 3.960 0.003 0.000 0.232 121 G C -1.091 173.800 174.900 -0.015 0.000 1.458 121 G CA 0.037 45.084 45.100 -0.089 0.000 1.062 121 G HN 0.587 nan 8.290 nan 0.000 0.566 122 D N -0.850 119.529 120.400 -0.034 0.000 2.419 122 D HA 0.052 4.694 4.640 0.003 0.000 0.219 122 D C 0.203 176.380 176.300 -0.204 0.000 1.349 122 D CA -0.614 53.406 54.000 0.033 0.000 0.964 122 D CB 0.471 41.422 40.800 0.253 0.000 1.463 122 D HN 0.285 nan 8.370 nan 0.000 0.573 123 N N 3.278 121.904 118.700 -0.124 0.000 2.383 123 N HA -0.059 4.683 4.740 0.003 0.000 0.192 123 N C 0.199 175.643 175.510 -0.110 0.000 1.141 123 N CA -0.026 52.891 53.050 -0.222 0.000 0.851 123 N CB -0.389 38.048 38.487 -0.083 0.000 0.976 123 N HN 0.670 nan 8.380 nan 0.000 0.465 124 Y N -1.065 119.314 120.300 0.131 0.000 3.790 124 Y HA -0.298 4.254 4.550 0.003 0.000 0.226 124 Y C 0.362 176.296 175.900 0.057 0.000 1.257 124 Y CA 0.274 58.402 58.100 0.047 0.000 1.765 124 Y CB -2.030 36.409 38.460 -0.035 0.000 1.552 124 Y HN 0.350 nan 8.280 nan 0.000 0.650 131 K N 1.517 121.932 120.400 0.026 0.000 2.316 131 K HA 0.362 4.683 4.320 0.003 0.000 0.251 131 K C -1.829 174.777 176.600 0.011 0.000 0.934 131 K CA -1.484 54.810 56.287 0.012 0.000 0.802 131 K CB 3.048 35.554 32.500 0.010 0.000 1.171 131 K HN -0.235 nan 8.250 nan 0.000 0.426 132 P HA -0.062 nan 4.420 nan 0.000 0.218 132 P C -0.047 177.248 177.300 -0.009 0.000 1.152 132 P CA 0.656 63.753 63.100 -0.005 0.000 0.826 132 P CB 0.373 32.068 31.700 -0.008 0.000 0.790 133 A N 1.747 124.559 122.820 -0.013 0.000 2.306 133 A HA 0.582 4.904 4.320 0.003 0.000 0.314 133 A C -2.387 175.179 177.584 -0.030 0.000 1.164 133 A CA -2.082 49.942 52.037 -0.022 0.000 0.822 133 A CB 0.097 19.081 19.000 -0.026 0.000 1.130 133 A HN 0.032 nan 8.150 nan 0.000 0.496 134 P HA 0.187 nan 4.420 nan 0.000 0.272 134 P C 0.082 177.301 177.300 -0.134 0.000 1.223 134 P CA 0.172 63.233 63.100 -0.065 0.000 0.784 134 P CB 0.499 32.162 31.700 -0.061 0.000 0.923 135 L N 0.518 121.616 121.223 -0.209 0.000 3.678 135 L HA -0.298 4.043 4.340 0.003 0.000 0.425 135 L C 1.359 177.934 176.870 -0.492 0.000 1.240 135 L CA 0.661 55.190 54.840 -0.517 0.000 0.876 135 L CB -2.572 39.199 42.059 -0.479 0.000 1.766 135 L HN 0.880 nan 8.230 nan 0.000 0.917 136 G N -1.259 107.427 108.800 -0.191 0.000 2.205 136 G HA2 -0.107 3.855 3.960 0.003 0.000 0.269 136 G HA3 -0.107 3.855 3.960 0.003 0.000 0.269 136 G C 1.133 176.012 174.900 -0.035 0.000 0.977 136 G CA 0.792 45.894 45.100 0.004 0.000 0.652 136 G HN 2.010 nan 8.290 nan 0.000 0.539 137 G N -1.349 107.404 108.800 -0.079 0.000 2.160 137 G HA2 0.136 4.098 3.960 0.003 0.000 0.244 137 G HA3 0.136 4.098 3.960 0.003 0.000 0.244 137 G C 1.723 176.595 174.900 -0.048 0.000 1.022 137 G CA 1.021 46.088 45.100 -0.054 0.000 0.741 137 G HN 1.885 nan 8.290 nan 0.000 0.508 138 G N -0.239 108.508 108.800 -0.089 0.000 2.443 138 G HA2 0.417 4.379 3.960 0.003 0.000 0.219 138 G HA3 0.417 4.379 3.960 0.003 0.000 0.219 138 G C 1.892 176.825 174.900 0.056 0.000 1.131 138 G CA 1.700 46.751 45.100 -0.082 0.000 0.775 138 G HN 2.201 nan 8.290 nan 0.000 0.547 139 G N -0.013 108.814 108.800 0.044 0.000 2.564 139 G HA2 0.160 4.121 3.960 0.003 0.000 0.273 139 G HA3 0.160 4.121 3.960 0.003 0.000 0.273 139 G C 0.682 175.737 174.900 0.259 0.000 1.242 139 G CA 0.638 45.808 45.100 0.117 0.000 0.951 139 G HN 1.516 nan 8.290 nan 0.000 0.564 140 A N 0.228 123.168 122.820 0.201 0.000 2.492 140 A HA 0.508 4.830 4.320 0.003 0.000 0.236 140 A C 1.040 178.761 177.584 0.229 0.000 1.078 140 A CA 1.177 53.331 52.037 0.195 0.000 0.773 140 A CB 0.028 19.113 19.000 0.141 0.000 1.023 140 A HN 0.909 nan 8.150 nan 0.000 0.504 141 R N 0.739 121.297 120.500 0.097 0.000 2.229 141 R HA 0.371 4.713 4.340 0.003 0.000 0.328 141 R C -0.284 176.039 176.300 0.039 0.000 1.009 141 R CA -0.228 55.835 56.100 -0.062 0.000 0.864 141 R CB 0.608 30.808 30.300 -0.167 0.000 1.085 141 R HN 0.776 nan 8.270 nan 0.000 0.453 142 F N 1.767 121.676 119.950 -0.068 0.000 2.383 142 F HA 0.354 4.883 4.527 0.003 0.000 0.287 142 F C 0.246 176.013 175.800 -0.055 0.000 1.069 142 F CA 0.240 58.223 58.000 -0.029 0.000 1.402 142 F CB 0.620 39.630 39.000 0.016 0.000 1.116 142 F HN 0.568 nan 8.300 nan 0.000 0.549 143 A N -0.934 121.890 122.820 0.006 0.000 2.539 143 A HA 0.666 4.988 4.320 0.003 0.000 0.296 143 A C -1.565 175.985 177.584 -0.056 0.000 1.073 143 A CA -0.355 51.637 52.037 -0.075 0.000 0.700 143 A CB 0.990 20.017 19.000 0.044 0.000 1.296 143 A HN 0.343 nan 8.150 nan 0.000 0.405 144 c N 0.068 118.632 118.600 -0.061 0.000 3.241 144 c HA 0.984 5.556 4.570 0.003 0.000 0.312 144 c C -0.116 173.970 174.090 -0.007 0.000 1.350 144 c CA 0.523 56.825 56.329 -0.045 0.000 1.415 144 c CB 1.286 43.742 42.510 -0.090 0.000 1.770 144 c HN 2.037 nan 8.230 nan 0.000 0.466 145 G N 1.962 110.774 108.800 0.020 0.000 2.766 145 G HA2 0.576 4.538 3.960 0.003 0.000 0.297 145 G HA3 0.576 4.538 3.960 0.003 0.000 0.297 145 G C -1.613 173.317 174.900 0.050 0.000 1.431 145 G CA -0.246 44.878 45.100 0.039 0.000 1.042 145 G HN 0.976 nan 8.290 nan 0.000 0.542 146 V N 3.593 123.531 119.914 0.040 0.000 2.607 146 V HA 0.293 4.415 4.120 0.003 0.000 0.289 146 V C 0.804 176.929 176.094 0.052 0.000 1.053 146 V CA -0.555 61.771 62.300 0.043 0.000 0.996 146 V CB 1.365 33.203 31.823 0.025 0.000 0.995 146 V HN 0.637 nan 8.190 nan 0.000 0.476 147 I N 1.823 122.428 120.570 0.058 0.000 3.716 147 I HA 0.285 4.457 4.170 0.003 0.000 0.229 147 I C 1.093 177.222 176.117 0.021 0.000 1.022 147 I CA 0.882 62.214 61.300 0.054 0.000 1.503 147 I CB -0.310 37.735 38.000 0.076 0.000 1.378 147 I HN 0.740 nan 8.210 nan 0.000 0.449 148 E N -0.688 119.507 120.200 -0.008 0.000 2.212 148 E HA 0.329 4.681 4.350 0.003 0.000 0.139 148 E C -0.144 176.429 176.600 -0.044 0.000 1.180 148 E CA -0.489 55.899 56.400 -0.021 0.000 0.838 148 E CB 0.568 30.259 29.700 -0.015 0.000 2.142 148 E HN 0.099 nan 8.360 nan 0.000 0.492 149 K N 0.000 120.374 120.400 -0.043 0.000 2.780 149 K HA 0.000 4.322 4.320 0.003 0.000 0.191 149 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 149 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543