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 3me8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLGTYVPGDI TLVDSYGNEF QLKNLKGKPI ILSPIYTHcR AAcPLITKSL DATA SEQUENCE LKVIPKLGTP GKDFWVITFT FDPKDTLEDI KRFQKEYGID GKGWKVVKAK DATA SEQUENCE TSEDLFKLLD AIDFRFMXXX XXXIHPNVVV VLSPELQIKD YIYGVNYNYL DATA SEQUENCE EFVNALRLAR GE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.712 174.600 0.186 0.000 1.055 2 S CA 0.000 58.311 58.200 0.185 0.000 1.107 2 S CB 0.000 63.245 63.200 0.076 0.000 0.593 3 L N 2.201 123.540 121.223 0.194 0.000 2.525 3 L HA 0.421 4.765 4.340 0.006 0.000 0.278 3 L C 1.769 178.636 176.870 -0.005 0.000 1.218 3 L CA 1.416 56.304 54.840 0.079 0.000 0.878 3 L CB -0.237 41.867 42.059 0.075 0.000 1.127 3 L HN 1.504 nan 8.230 nan 0.000 0.492 4 G N 1.780 110.526 108.800 -0.089 0.000 2.225 4 G HA2 -0.273 3.691 3.960 0.006 0.000 0.254 4 G HA3 -0.273 3.691 3.960 0.006 0.000 0.254 4 G C 0.470 175.255 174.900 -0.191 0.000 0.988 4 G CA 0.209 45.222 45.100 -0.144 0.000 0.625 4 G HN 0.566 nan 8.290 nan 0.000 0.527 5 T N 1.095 115.582 114.554 -0.112 0.000 2.916 5 T HA 0.405 4.759 4.350 0.006 0.000 0.303 5 T C -0.037 174.559 174.700 -0.173 0.000 1.025 5 T CA 0.346 62.413 62.100 -0.055 0.000 1.142 5 T CB 0.488 69.361 68.868 0.008 0.000 0.947 5 T HN 0.214 nan 8.240 nan 0.000 0.544 6 Y N 1.853 122.148 120.300 -0.009 0.000 2.350 6 Y HA 0.337 4.890 4.550 0.005 0.000 0.340 6 Y C 0.523 176.406 175.900 -0.028 0.000 1.006 6 Y CA -0.821 57.267 58.100 -0.020 0.000 1.166 6 Y CB 0.593 39.045 38.460 -0.014 0.000 1.168 6 Y HN 0.289 nan 8.280 nan 0.000 0.502 7 V N 6.771 126.721 119.914 0.061 0.000 2.521 7 V HA 0.066 4.190 4.120 0.006 0.000 0.286 7 V C -1.993 174.117 176.094 0.026 0.000 1.034 7 V CA -1.816 60.487 62.300 0.005 0.000 1.045 7 V CB 0.204 31.986 31.823 -0.068 0.000 0.974 7 V HN 0.606 nan 8.190 nan 0.000 0.480 8 P HA 0.056 nan 4.420 nan 0.000 0.262 8 P C 1.045 178.330 177.300 -0.025 0.000 1.182 8 P CA 0.433 63.533 63.100 0.000 0.000 0.761 8 P CB 0.667 32.362 31.700 -0.008 0.000 0.795 9 G N 2.952 111.742 108.800 -0.015 0.000 2.484 9 G HA2 -0.184 3.780 3.960 0.006 0.000 0.218 9 G HA3 -0.184 3.780 3.960 0.006 0.000 0.218 9 G C 0.755 175.628 174.900 -0.045 0.000 1.130 9 G CA 0.297 45.383 45.100 -0.024 0.000 0.784 9 G HN 0.546 nan 8.290 nan 0.000 0.543 10 D N 0.219 120.592 120.400 -0.044 0.000 2.328 10 D HA 0.028 4.672 4.640 0.006 0.000 0.226 10 D C 0.908 177.163 176.300 -0.076 0.000 1.066 10 D CA -0.535 53.435 54.000 -0.051 0.000 0.861 10 D CB -0.411 40.369 40.800 -0.033 0.000 0.912 10 D HN 0.268 nan 8.370 nan 0.000 0.521 11 I N 1.495 122.005 120.570 -0.099 0.000 2.662 11 I HA -0.050 4.123 4.170 0.006 0.000 0.285 11 I C 0.245 176.244 176.117 -0.198 0.000 1.161 11 I CA 0.570 61.788 61.300 -0.137 0.000 1.415 11 I CB 0.351 38.250 38.000 -0.169 0.000 1.385 11 I HN -0.182 nan 8.210 nan 0.000 0.552 12 T N 8.059 122.507 114.554 -0.177 0.000 2.767 12 T HA 0.568 4.922 4.350 0.006 0.000 0.288 12 T C -0.027 174.507 174.700 -0.277 0.000 0.963 12 T CA -0.435 61.529 62.100 -0.226 0.000 1.019 12 T CB 0.617 69.406 68.868 -0.133 0.000 0.923 12 T HN 0.277 nan 8.240 nan 0.000 0.468 13 L N 2.698 123.620 121.223 -0.503 0.000 2.303 13 L HA 0.817 5.160 4.340 0.006 0.000 0.266 13 L C -0.684 175.994 176.870 -0.320 0.000 1.011 13 L CA -1.298 53.258 54.840 -0.473 0.000 0.818 13 L CB 1.933 43.523 42.059 -0.781 0.000 1.326 13 L HN 0.293 nan 8.230 nan 0.000 0.435 14 V N 0.189 120.067 119.914 -0.060 0.000 2.525 14 V HA 0.265 4.389 4.120 0.006 0.000 0.299 14 V C -0.760 175.453 176.094 0.199 0.000 1.034 14 V CA -0.860 61.495 62.300 0.092 0.000 0.863 14 V CB 1.675 33.530 31.823 0.052 0.000 0.999 14 V HN 0.838 nan 8.190 nan 0.000 0.423 15 D N 3.129 123.718 120.400 0.314 0.000 2.433 15 D HA 0.138 4.781 4.640 0.006 0.000 0.255 15 D C 1.335 177.742 176.300 0.179 0.000 1.226 15 D CA 0.059 54.234 54.000 0.291 0.000 1.015 15 D CB 0.915 41.907 40.800 0.320 0.000 1.091 15 D HN 0.460 nan 8.370 nan 0.000 0.527 16 S N -1.564 114.212 115.700 0.126 0.000 2.547 16 S HA -0.127 4.347 4.470 0.006 0.000 0.235 16 S C 1.170 175.643 174.600 -0.212 0.000 0.980 16 S CA 0.314 58.480 58.200 -0.056 0.000 0.941 16 S CB -0.806 62.318 63.200 -0.126 0.000 0.763 16 S HN 0.541 nan 8.310 nan 0.000 0.532 17 Y N 1.312 121.649 120.300 0.061 0.000 2.457 17 Y HA 0.425 4.978 4.550 0.006 0.000 0.263 17 Y C 1.939 177.867 175.900 0.046 0.000 1.164 17 Y CA -0.134 57.993 58.100 0.045 0.000 1.274 17 Y CB 0.062 38.544 38.460 0.038 0.000 1.097 17 Y HN 0.393 nan 8.280 nan 0.000 0.523 18 G N 0.130 109.030 108.800 0.166 0.000 2.157 18 G HA2 -0.275 3.689 3.960 0.006 0.000 0.248 18 G HA3 -0.275 3.689 3.960 0.006 0.000 0.248 18 G C -0.235 174.747 174.900 0.135 0.000 0.979 18 G CA -0.287 44.885 45.100 0.121 0.000 0.650 18 G HN 0.270 nan 8.290 nan 0.000 0.529 19 N N 1.750 120.557 118.700 0.178 0.000 2.452 19 N HA 0.270 5.014 4.740 0.006 0.000 0.266 19 N C 0.126 175.777 175.510 0.234 0.000 1.175 19 N CA 0.476 53.626 53.050 0.166 0.000 0.945 19 N CB 0.666 39.229 38.487 0.127 0.000 1.063 19 N HN 0.578 nan 8.380 nan 0.000 0.472 20 E N 1.970 122.277 120.200 0.177 0.000 2.227 20 E HA 0.391 4.745 4.350 0.006 0.000 0.282 20 E C -0.580 176.157 176.600 0.229 0.000 1.015 20 E CA -0.443 56.048 56.400 0.152 0.000 0.823 20 E CB 0.879 30.614 29.700 0.059 0.000 1.081 20 E HN 0.475 nan 8.360 nan 0.000 0.396 21 F N -0.664 119.272 119.950 -0.023 0.000 2.668 21 F HA 0.418 4.946 4.527 0.003 0.000 0.309 21 F C -0.856 174.912 175.800 -0.054 0.000 1.117 21 F CA -1.169 56.803 58.000 -0.046 0.000 0.951 21 F CB 0.986 39.941 39.000 -0.074 0.000 1.323 21 F HN 0.195 nan 8.300 nan 0.000 0.451 22 Q N 1.588 121.345 119.800 -0.072 0.000 2.221 22 Q HA 0.384 4.728 4.340 0.006 0.000 0.242 22 Q C 0.722 176.662 176.000 -0.100 0.000 0.940 22 Q CA -0.923 54.773 55.803 -0.178 0.000 0.896 22 Q CB 2.158 30.851 28.738 -0.075 0.000 1.226 22 Q HN 0.872 nan 8.270 nan 0.000 0.463 23 L N 2.722 123.846 121.223 -0.164 0.000 2.079 23 L HA -0.223 4.120 4.340 0.006 0.000 0.210 23 L C 1.908 178.781 176.870 0.004 0.000 1.081 23 L CA 1.984 56.778 54.840 -0.076 0.000 0.752 23 L CB -0.430 41.552 42.059 -0.129 0.000 0.896 23 L HN 0.671 nan 8.230 nan 0.000 0.433 24 K N -1.250 119.148 120.400 -0.003 0.000 2.360 24 K HA -0.180 4.144 4.320 0.006 0.000 0.201 24 K C 1.489 178.106 176.600 0.029 0.000 1.046 24 K CA 1.895 58.192 56.287 0.016 0.000 0.940 24 K CB -0.918 31.587 32.500 0.008 0.000 0.748 24 K HN 0.536 nan 8.250 nan 0.000 0.465 25 N N 0.913 119.642 118.700 0.050 0.000 2.443 25 N HA -0.064 4.679 4.740 0.006 0.000 0.184 25 N C 1.160 176.631 175.510 -0.066 0.000 1.037 25 N CA 0.623 53.688 53.050 0.026 0.000 0.896 25 N CB -0.099 38.438 38.487 0.082 0.000 0.959 25 N HN 0.204 nan 8.380 nan 0.000 0.442 26 L N 0.555 121.716 121.223 -0.103 0.000 2.592 26 L HA 0.119 4.463 4.340 0.006 0.000 0.227 26 L C 0.383 177.316 176.870 0.104 0.000 1.127 26 L CA 0.067 54.752 54.840 -0.259 0.000 0.884 26 L CB -0.029 41.762 42.059 -0.448 0.000 1.065 26 L HN 0.030 nan 8.230 nan 0.000 0.457 27 K N 0.557 121.018 120.400 0.101 0.000 2.469 27 K HA 0.220 4.544 4.320 0.006 0.000 0.274 27 K C 1.080 177.793 176.600 0.188 0.000 0.983 27 K CA 0.875 57.245 56.287 0.139 0.000 0.974 27 K CB 0.438 32.992 32.500 0.089 0.000 0.913 27 K HN 0.202 nan 8.250 nan 0.000 0.493 28 G N 1.467 110.365 108.800 0.164 0.000 2.211 28 G HA2 -0.194 3.770 3.960 0.006 0.000 0.201 28 G HA3 -0.194 3.770 3.960 0.006 0.000 0.201 28 G C -0.394 174.571 174.900 0.109 0.000 0.997 28 G CA -0.304 44.873 45.100 0.128 0.000 0.652 28 G HN 0.499 nan 8.290 nan 0.000 0.500 29 K N 0.388 120.883 120.400 0.158 0.000 2.477 29 K HA 0.572 4.896 4.320 0.006 0.000 0.255 29 K C -3.043 173.645 176.600 0.147 0.000 0.952 29 K CA -2.273 54.060 56.287 0.077 0.000 0.826 29 K CB 2.786 35.213 32.500 -0.122 0.000 1.331 29 K HN -0.081 nan 8.250 nan 0.000 0.437 30 P HA 0.103 nan 4.420 nan 0.000 0.268 30 P C -0.851 176.564 177.300 0.191 0.000 1.208 30 P CA 0.096 63.267 63.100 0.118 0.000 0.777 30 P CB 0.429 32.182 31.700 0.089 0.000 0.875 31 I N 2.544 123.194 120.570 0.133 0.000 2.466 31 I HA 0.348 4.521 4.170 0.006 0.000 0.289 31 I C -0.097 176.038 176.117 0.029 0.000 1.026 31 I CA -0.535 60.860 61.300 0.158 0.000 1.078 31 I CB 1.432 39.514 38.000 0.137 0.000 1.249 31 I HN 0.113 nan 8.210 nan 0.000 0.429 32 I N 6.955 127.532 120.570 0.012 0.000 2.297 32 I HA 0.249 4.423 4.170 0.006 0.000 0.291 32 I C -0.676 175.407 176.117 -0.057 0.000 1.033 32 I CA -0.530 60.725 61.300 -0.075 0.000 1.253 32 I CB 1.209 39.115 38.000 -0.158 0.000 1.396 32 I HN 0.329 nan 8.210 nan 0.000 0.476 33 L N 6.698 127.882 121.223 -0.064 0.000 2.287 33 L HA 0.454 4.798 4.340 0.006 0.000 0.287 33 L C -0.052 176.818 176.870 0.000 0.000 1.022 33 L CA 0.316 55.133 54.840 -0.038 0.000 0.814 33 L CB 1.611 43.608 42.059 -0.103 0.000 1.217 33 L HN 0.491 nan 8.230 nan 0.000 0.420 34 S N 6.820 122.568 115.700 0.081 0.000 2.532 34 S HA 0.619 5.093 4.470 0.006 0.000 0.256 34 S C -2.660 172.072 174.600 0.219 0.000 1.298 34 S CA -1.341 56.942 58.200 0.138 0.000 1.166 34 S CB 0.473 63.762 63.200 0.148 0.000 1.022 34 S HN 0.476 nan 8.310 nan 0.000 0.480 35 P HA 0.405 nan 4.420 nan 0.000 0.276 35 P C -0.472 177.123 177.300 0.492 0.000 1.243 35 P CA -0.269 63.054 63.100 0.372 0.000 0.768 35 P CB 0.469 32.227 31.700 0.097 0.000 0.856 36 I N -0.659 120.177 120.570 0.445 0.000 3.279 36 I HA 0.595 4.768 4.170 0.006 0.000 0.315 36 I C -1.353 174.782 176.117 0.030 0.000 1.187 36 I CA -1.346 60.112 61.300 0.264 0.000 0.953 36 I CB 1.746 39.748 38.000 0.003 0.000 1.279 36 I HN 0.021 nan 8.210 nan 0.000 0.465 37 Y N 0.735 120.844 120.300 -0.318 0.000 2.387 37 Y HA 0.429 4.983 4.550 0.007 0.000 0.336 37 Y C 1.507 177.225 175.900 -0.304 0.000 1.067 37 Y CA -0.598 57.263 58.100 -0.399 0.000 1.114 37 Y CB 2.184 40.440 38.460 -0.340 0.000 1.208 37 Y HN 0.772 nan 8.280 nan 0.000 0.458 38 T N -2.387 112.005 114.554 -0.270 0.000 3.054 38 T HA 0.071 4.425 4.350 0.006 0.000 0.259 38 T C 0.149 174.820 174.700 -0.050 0.000 1.092 38 T CA 0.637 62.580 62.100 -0.262 0.000 1.121 38 T CB -0.416 68.230 68.868 -0.371 0.000 0.912 38 T HN 0.581 nan 8.240 nan 0.000 0.489 39 H N -0.136 118.959 119.070 0.041 0.000 2.552 39 H HA 0.615 5.175 4.556 0.006 0.000 0.311 39 H C -0.933 174.462 175.328 0.112 0.000 1.071 39 H CA -0.750 55.345 56.048 0.079 0.000 1.307 39 H CB 1.067 30.849 29.762 0.034 0.000 1.416 39 H HN 0.243 nan 8.280 nan 0.000 0.464 40 c N 4.406 123.143 118.600 0.230 0.000 2.481 40 c HA 0.376 4.950 4.570 0.006 0.000 0.324 40 c C 0.770 174.929 174.090 0.115 0.000 1.170 40 c CA -0.560 55.860 56.329 0.152 0.000 1.361 40 c CB 0.563 43.153 42.510 0.132 0.000 1.977 40 c HN 1.016 nan 8.230 nan 0.000 0.459 41 R N 2.765 123.312 120.500 0.079 0.000 2.446 41 R HA 0.309 4.653 4.340 0.006 0.000 0.254 41 R C 0.878 177.206 176.300 0.047 0.000 0.918 41 R CA 0.304 56.438 56.100 0.058 0.000 1.069 41 R CB 0.756 31.080 30.300 0.040 0.000 1.194 41 R HN 0.717 nan 8.270 nan 0.000 0.534 42 A N 1.282 124.129 122.820 0.046 0.000 3.623 42 A HA 0.665 4.989 4.320 0.006 0.000 0.157 42 A C 0.101 177.715 177.584 0.051 0.000 1.850 42 A CA -0.090 51.973 52.037 0.043 0.000 1.186 42 A CB -0.299 18.723 19.000 0.037 0.000 1.824 42 A HN 0.172 nan 8.150 nan 0.000 0.710 43 A N -0.073 122.782 122.820 0.058 0.000 3.056 43 A HA 0.448 4.771 4.320 0.006 0.000 0.274 43 A C 0.037 177.665 177.584 0.073 0.000 1.661 43 A CA -0.364 51.708 52.037 0.059 0.000 1.363 43 A CB -1.791 17.239 19.000 0.051 0.000 1.139 43 A HN 0.625 nan 8.150 nan 0.000 0.598 44 c N 2.773 121.418 118.600 0.075 0.000 2.648 44 c HA 0.245 4.819 4.570 0.006 0.000 0.415 44 c C -0.186 173.960 174.090 0.094 0.000 1.366 44 c CA -0.575 55.807 56.329 0.090 0.000 1.756 44 c CB -0.092 42.479 42.510 0.101 0.000 2.549 44 c HN 0.730 nan 8.230 nan 0.000 0.597 45 P HA 0.039 nan 4.420 nan 0.000 0.231 45 P C 0.430 177.791 177.300 0.101 0.000 1.168 45 P CA 0.450 63.609 63.100 0.099 0.000 0.779 45 P CB -0.017 31.750 31.700 0.111 0.000 0.844 46 L N -0.948 120.347 121.223 0.120 0.000 3.762 46 L HA -0.194 4.150 4.340 0.006 0.000 0.460 46 L C 1.377 178.308 176.870 0.102 0.000 1.255 46 L CA -0.289 54.629 54.840 0.130 0.000 0.783 46 L CB -2.026 40.111 42.059 0.130 0.000 1.600 46 L HN -0.023 nan 8.230 nan 0.000 0.862 47 I N -0.839 119.797 120.570 0.109 0.000 2.226 47 I HA -0.236 3.938 4.170 0.006 0.000 0.245 47 I C 2.293 178.468 176.117 0.098 0.000 1.100 47 I CA 2.081 63.445 61.300 0.106 0.000 1.374 47 I CB -0.197 37.886 38.000 0.139 0.000 1.057 47 I HN 0.470 nan 8.210 nan 0.000 0.413 48 T N 0.487 115.084 114.554 0.070 0.000 2.746 48 T HA -0.242 4.112 4.350 0.006 0.000 0.267 48 T C 1.919 176.631 174.700 0.020 0.000 1.039 48 T CA 1.479 63.596 62.100 0.028 0.000 1.142 48 T CB -0.229 68.472 68.868 -0.279 0.000 0.866 48 T HN 0.304 nan 8.240 nan 0.000 0.444 49 K N 0.902 121.320 120.400 0.030 0.000 2.044 49 K HA -0.135 4.189 4.320 0.006 0.000 0.210 49 K C 2.479 179.116 176.600 0.061 0.000 1.049 49 K CA 1.669 58.035 56.287 0.132 0.000 0.927 49 K CB -0.177 32.429 32.500 0.177 0.000 0.713 49 K HN 0.190 nan 8.250 nan 0.000 0.443 50 S N 1.011 116.720 115.700 0.016 0.000 2.387 50 S HA -0.037 4.436 4.470 0.006 0.000 0.226 50 S C 1.844 176.395 174.600 -0.082 0.000 1.026 50 S CA 0.892 59.039 58.200 -0.088 0.000 0.972 50 S CB -0.145 62.993 63.200 -0.103 0.000 0.814 50 S HN 0.255 nan 8.310 nan 0.000 0.477 51 L N 1.111 122.349 121.223 0.025 0.000 2.083 51 L HA -0.073 4.271 4.340 0.006 0.000 0.209 51 L C 2.039 179.026 176.870 0.194 0.000 1.083 51 L CA 0.914 55.780 54.840 0.044 0.000 0.752 51 L CB -0.523 41.632 42.059 0.159 0.000 0.899 51 L HN 0.291 nan 8.230 nan 0.000 0.433 52 L N -0.512 120.876 121.223 0.276 0.000 2.265 52 L HA -0.217 4.126 4.340 0.006 0.000 0.215 52 L C 2.324 179.293 176.870 0.165 0.000 1.117 52 L CA 1.238 56.232 54.840 0.257 0.000 0.782 52 L CB -0.323 41.808 42.059 0.120 0.000 0.914 52 L HN 0.215 nan 8.230 nan 0.000 0.441 53 K N -1.310 119.139 120.400 0.082 0.000 2.356 53 K HA 0.040 4.363 4.320 0.006 0.000 0.195 53 K C 1.786 178.456 176.600 0.117 0.000 1.037 53 K CA 0.310 56.654 56.287 0.096 0.000 1.014 53 K CB 0.532 33.060 32.500 0.047 0.000 0.815 53 K HN 0.101 nan 8.250 nan 0.000 0.507 54 V N 1.086 120.984 119.914 -0.028 0.000 2.521 54 V HA -0.111 4.013 4.120 0.006 0.000 0.239 54 V C 2.007 178.077 176.094 -0.041 0.000 1.053 54 V CA 0.601 62.846 62.300 -0.092 0.000 1.073 54 V CB -0.082 31.421 31.823 -0.532 0.000 0.746 54 V HN 0.149 nan 8.190 nan 0.000 0.476 55 I N 1.479 121.987 120.570 -0.104 0.000 2.113 55 I HA -0.170 4.004 4.170 0.006 0.000 0.242 55 I C 0.062 176.281 176.117 0.171 0.000 1.064 55 I CA 2.133 63.417 61.300 -0.026 0.000 1.320 55 I CB -2.541 35.456 38.000 -0.005 0.000 1.028 55 I HN 0.342 nan 8.210 nan 0.000 0.406 56 P HA -0.138 nan 4.420 nan 0.000 0.222 56 P C 1.311 178.694 177.300 0.139 0.000 1.147 56 P CA 1.268 64.474 63.100 0.176 0.000 0.790 56 P CB -0.135 31.659 31.700 0.155 0.000 0.780 57 K N -0.238 120.245 120.400 0.139 0.000 2.228 57 K HA 0.084 4.407 4.320 0.006 0.000 0.202 57 K C 2.173 178.834 176.600 0.102 0.000 1.051 57 K CA 0.656 56.997 56.287 0.090 0.000 0.960 57 K CB -0.830 31.708 32.500 0.063 0.000 0.743 57 K HN 0.296 nan 8.250 nan 0.000 0.458 58 L N -0.436 120.880 121.223 0.155 0.000 2.156 58 L HA -0.001 4.343 4.340 0.006 0.000 0.208 58 L C 1.347 178.384 176.870 0.278 0.000 1.095 58 L CA 0.842 55.791 54.840 0.182 0.000 0.770 58 L CB -0.259 41.851 42.059 0.085 0.000 0.914 58 L HN 0.289 nan 8.230 nan 0.000 0.439 59 G N -1.390 107.589 108.800 0.299 0.000 2.344 59 G HA2 0.104 4.068 3.960 0.006 0.000 0.282 59 G HA3 0.104 4.068 3.960 0.006 0.000 0.282 59 G C -1.263 173.604 174.900 -0.054 0.000 1.281 59 G CA -0.625 44.559 45.100 0.139 0.000 0.877 59 G HN -0.230 nan 8.290 nan 0.000 0.494 60 T N 3.087 117.443 114.554 -0.329 0.000 2.756 60 T HA 0.616 4.970 4.350 0.006 0.000 0.290 60 T C -2.632 171.678 174.700 -0.651 0.000 0.985 60 T CA -0.740 61.155 62.100 -0.342 0.000 0.955 60 T CB 1.761 70.493 68.868 -0.226 0.000 0.930 60 T HN 0.304 nan 8.240 nan 0.000 0.451 61 P HA 0.241 nan 4.420 nan 0.000 0.265 61 P C 1.134 178.213 177.300 -0.369 0.000 1.193 61 P CA 0.821 63.666 63.100 -0.425 0.000 0.765 61 P CB 0.447 32.174 31.700 0.045 0.000 0.823 62 G N 2.074 110.536 108.800 -0.562 0.000 2.253 62 G HA2 -0.252 3.711 3.960 0.006 0.000 0.251 62 G HA3 -0.252 3.711 3.960 0.006 0.000 0.251 62 G C 1.081 175.512 174.900 -0.781 0.000 0.998 62 G CA 0.271 44.902 45.100 -0.781 0.000 0.621 62 G HN 0.483 nan 8.290 nan 0.000 0.524 63 K N -0.176 119.852 120.400 -0.621 0.000 2.354 63 K HA 0.211 4.534 4.320 0.006 0.000 0.210 63 K C 1.544 177.871 176.600 -0.455 0.000 1.184 63 K CA 0.909 56.920 56.287 -0.460 0.000 0.880 63 K CB -0.327 31.985 32.500 -0.313 0.000 1.328 63 K HN 0.222 nan 8.250 nan 0.000 0.466 64 D N 0.384 120.456 120.400 -0.546 0.000 2.289 64 D HA 0.066 4.709 4.640 0.006 0.000 0.207 64 D C 0.260 176.407 176.300 -0.256 0.000 0.966 64 D CA 0.632 54.403 54.000 -0.381 0.000 0.868 64 D CB 0.379 40.990 40.800 -0.316 0.000 0.943 64 D HN 0.136 nan 8.370 nan 0.000 0.514 65 F N -2.704 117.085 119.950 -0.268 0.000 2.799 65 F HA 0.456 4.987 4.527 0.006 0.000 0.316 65 F C -1.842 173.760 175.800 -0.330 0.000 1.155 65 F CA -2.123 55.733 58.000 -0.241 0.000 0.916 65 F CB 0.160 39.098 39.000 -0.103 0.000 1.294 65 F HN -0.325 nan 8.300 nan 0.000 0.447 66 W N 1.244 122.665 121.300 0.202 0.000 2.449 66 W HA 0.745 5.409 4.660 0.006 0.000 0.331 66 W C -0.997 175.601 176.519 0.131 0.000 1.119 66 W CA -1.125 56.288 57.345 0.113 0.000 1.240 66 W CB 1.857 31.350 29.460 0.055 0.000 1.251 66 W HN 0.396 nan 8.180 nan 0.000 0.576 67 V N 5.321 125.394 119.914 0.265 0.000 2.448 67 V HA 0.409 4.532 4.120 0.006 0.000 0.295 67 V C -0.343 175.735 176.094 -0.026 0.000 1.025 67 V CA -0.920 61.301 62.300 -0.132 0.000 0.859 67 V CB 1.185 32.514 31.823 -0.824 0.000 0.988 67 V HN 0.264 nan 8.190 nan 0.000 0.431 68 I N 3.420 124.006 120.570 0.027 0.000 2.420 68 I HA 0.318 4.491 4.170 0.006 0.000 0.282 68 I C 0.285 176.532 176.117 0.217 0.000 1.019 68 I CA -0.118 61.289 61.300 0.179 0.000 1.130 68 I CB 1.648 39.741 38.000 0.156 0.000 1.262 68 I HN 0.500 nan 8.210 nan 0.000 0.454 69 T N 7.099 121.872 114.554 0.365 0.000 2.749 69 T HA 0.353 4.707 4.350 0.006 0.000 0.295 69 T C -0.542 174.326 174.700 0.281 0.000 0.936 69 T CA 0.019 62.326 62.100 0.345 0.000 1.060 69 T CB 0.337 69.487 68.868 0.471 0.000 0.904 69 T HN 0.313 nan 8.240 nan 0.000 0.500 70 F N 3.535 123.527 119.950 0.071 0.000 2.460 70 F HA 0.461 4.991 4.527 0.005 0.000 0.341 70 F C 0.159 175.985 175.800 0.043 0.000 1.130 70 F CA -0.917 57.106 58.000 0.039 0.000 0.962 70 F CB 1.383 40.395 39.000 0.019 0.000 1.171 70 F HN 0.409 nan 8.300 nan 0.000 0.436 71 T N 6.512 120.704 114.554 -0.603 0.000 2.814 71 T HA 0.232 4.585 4.350 0.006 0.000 0.297 71 T C 0.491 174.560 174.700 -1.053 0.000 0.956 71 T CA -0.202 61.495 62.100 -0.671 0.000 1.123 71 T CB 0.031 68.572 68.868 -0.545 0.000 0.902 71 T HN 0.517 nan 8.240 nan 0.000 0.528 72 F N 2.357 121.827 119.950 -0.800 0.000 2.639 72 F HA 0.466 4.996 4.527 0.005 0.000 0.302 72 F C 0.283 175.828 175.800 -0.425 0.000 1.097 72 F CA -1.297 56.346 58.000 -0.595 0.000 1.294 72 F CB -0.107 38.787 39.000 -0.177 0.000 1.027 72 F HN 0.367 nan 8.300 nan 0.000 0.550 73 D N 4.225 124.010 120.400 -1.025 0.000 2.336 73 D HA 0.153 4.797 4.640 0.006 0.000 0.249 73 D C -1.442 174.538 176.300 -0.534 0.000 1.213 73 D CA -2.534 50.771 54.000 -1.158 0.000 0.870 73 D CB 1.582 41.406 40.800 -1.627 0.000 1.076 73 D HN 0.023 nan 8.370 nan 0.000 0.483 74 P HA -0.120 nan 4.420 nan 0.000 0.225 74 P C 0.648 177.863 177.300 -0.140 0.000 1.148 74 P CA 0.902 63.900 63.100 -0.170 0.000 0.779 74 P CB 0.421 32.094 31.700 -0.045 0.000 0.780 75 K N -0.893 119.406 120.400 -0.168 0.000 2.400 75 K HA 0.043 4.367 4.320 0.006 0.000 0.194 75 K C 0.265 176.800 176.600 -0.108 0.000 1.033 75 K CA -0.048 56.173 56.287 -0.110 0.000 1.021 75 K CB -0.075 32.371 32.500 -0.089 0.000 0.808 75 K HN 0.105 nan 8.250 nan 0.000 0.505 76 D N 1.980 122.271 120.400 -0.181 0.000 2.424 76 D HA -0.008 4.636 4.640 0.006 0.000 0.244 76 D C 0.365 176.593 176.300 -0.120 0.000 1.134 76 D CA 0.499 54.400 54.000 -0.165 0.000 0.881 76 D CB 1.134 41.766 40.800 -0.280 0.000 1.191 76 D HN 0.154 nan 8.370 nan 0.000 0.445 77 T N -0.705 113.800 114.554 -0.081 0.000 2.919 77 T HA 0.249 4.602 4.350 0.006 0.000 0.282 77 T C 1.114 175.781 174.700 -0.055 0.000 1.020 77 T CA -0.871 61.196 62.100 -0.056 0.000 0.994 77 T CB 0.799 69.649 68.868 -0.031 0.000 1.180 77 T HN 0.129 nan 8.240 nan 0.000 0.566 78 L N 0.518 121.720 121.223 -0.035 0.000 2.079 78 L HA 0.029 4.372 4.340 0.006 0.000 0.210 78 L C 2.594 179.442 176.870 -0.036 0.000 1.081 78 L CA 2.109 56.933 54.840 -0.027 0.000 0.752 78 L CB -1.076 40.976 42.059 -0.011 0.000 0.896 78 L HN 0.955 nan 8.230 nan 0.000 0.433 79 E N -0.888 119.294 120.200 -0.031 0.000 2.110 79 E HA -0.240 4.114 4.350 0.006 0.000 0.193 79 E C 1.655 178.233 176.600 -0.036 0.000 0.988 79 E CA 1.428 57.810 56.400 -0.030 0.000 0.804 79 E CB -0.011 29.678 29.700 -0.018 0.000 0.745 79 E HN 0.601 nan 8.360 nan 0.000 0.458 80 D N 0.389 120.759 120.400 -0.051 0.000 2.117 80 D HA -0.143 4.501 4.640 0.006 0.000 0.198 80 D C 2.172 178.441 176.300 -0.053 0.000 0.982 80 D CA 1.413 55.363 54.000 -0.084 0.000 0.828 80 D CB -0.181 40.533 40.800 -0.143 0.000 0.967 80 D HN 0.468 nan 8.370 nan 0.000 0.464 81 I N -0.900 119.639 120.570 -0.053 0.000 2.439 81 I HA -0.082 4.091 4.170 0.006 0.000 0.251 81 I C 2.312 178.451 176.117 0.037 0.000 1.139 81 I CA 0.904 62.198 61.300 -0.010 0.000 1.438 81 I CB -0.183 37.796 38.000 -0.036 0.000 1.085 81 I HN -0.206 nan 8.210 nan 0.000 0.427 82 K N 1.608 121.991 120.400 -0.027 0.000 2.057 82 K HA -0.188 4.135 4.320 0.006 0.000 0.207 82 K C 2.558 179.137 176.600 -0.035 0.000 1.049 82 K CA 1.412 57.653 56.287 -0.077 0.000 0.931 82 K CB -0.167 32.264 32.500 -0.114 0.000 0.714 82 K HN 0.288 nan 8.250 nan 0.000 0.440 83 R N -0.332 120.163 120.500 -0.008 0.000 2.081 83 R HA -0.170 4.174 4.340 0.006 0.000 0.235 83 R C 2.190 178.511 176.300 0.035 0.000 1.131 83 R CA 1.710 57.808 56.100 -0.004 0.000 0.960 83 R CB -0.411 29.885 30.300 -0.008 0.000 0.856 83 R HN 0.257 nan 8.270 nan 0.000 0.436 84 F N 1.782 121.708 119.950 -0.040 0.000 2.102 84 F HA -0.236 4.293 4.527 0.005 0.000 0.298 84 F C 2.694 178.542 175.800 0.080 0.000 1.105 84 F CA 2.039 60.065 58.000 0.043 0.000 1.239 84 F CB -0.334 38.674 39.000 0.013 0.000 0.991 84 F HN 0.131 nan 8.300 nan 0.000 0.474 85 Q N 0.343 120.258 119.800 0.191 0.000 2.077 85 Q HA -0.250 4.093 4.340 0.006 0.000 0.206 85 Q C 2.053 178.017 176.000 -0.059 0.000 0.989 85 Q CA 1.758 57.595 55.803 0.056 0.000 0.853 85 Q CB -0.066 28.686 28.738 0.024 0.000 0.907 85 Q HN 0.223 nan 8.270 nan 0.000 0.418 86 K N 0.686 121.042 120.400 -0.073 0.000 2.097 86 K HA -0.170 4.153 4.320 0.006 0.000 0.205 86 K C 1.861 178.368 176.600 -0.154 0.000 1.050 86 K CA 1.615 57.843 56.287 -0.097 0.000 0.938 86 K CB -0.416 32.035 32.500 -0.082 0.000 0.718 86 K HN 0.460 nan 8.250 nan 0.000 0.442 87 E N -0.183 119.891 120.200 -0.210 0.000 2.118 87 E HA -0.199 4.154 4.350 0.006 0.000 0.195 87 E C 1.131 177.411 176.600 -0.532 0.000 0.992 87 E CA 1.378 57.558 56.400 -0.366 0.000 0.804 87 E CB -0.165 29.274 29.700 -0.434 0.000 0.741 87 E HN 0.392 nan 8.360 nan 0.000 0.458 88 Y N -0.680 119.385 120.300 -0.393 0.000 2.457 88 Y HA 0.290 4.843 4.550 0.005 0.000 0.263 88 Y C 1.429 177.149 175.900 -0.300 0.000 1.164 88 Y CA 0.370 58.239 58.100 -0.385 0.000 1.274 88 Y CB 1.067 39.200 38.460 -0.546 0.000 1.097 88 Y HN 0.259 nan 8.280 nan 0.000 0.523 89 G N 1.299 110.011 108.800 -0.146 0.000 2.179 89 G HA2 -0.327 3.637 3.960 0.006 0.000 0.257 89 G HA3 -0.327 3.637 3.960 0.006 0.000 0.257 89 G C 0.127 174.939 174.900 -0.147 0.000 1.010 89 G CA 0.087 45.114 45.100 -0.122 0.000 0.736 89 G HN 0.343 nan 8.290 nan 0.000 0.513 90 I N 1.206 121.652 120.570 -0.207 0.000 2.556 90 I HA 0.121 4.295 4.170 0.006 0.000 0.284 90 I C 1.743 177.806 176.117 -0.090 0.000 1.114 90 I CA 0.233 61.344 61.300 -0.314 0.000 1.418 90 I CB 0.809 38.521 38.000 -0.480 0.000 1.394 90 I HN 0.333 nan 8.210 nan 0.000 0.552 91 D N 4.113 124.502 120.400 -0.019 0.000 2.219 91 D HA -0.091 4.552 4.640 0.006 0.000 0.205 91 D C 1.481 177.884 176.300 0.173 0.000 0.970 91 D CA 1.061 55.112 54.000 0.085 0.000 0.851 91 D CB -0.085 40.766 40.800 0.085 0.000 0.943 91 D HN 0.819 nan 8.370 nan 0.000 0.488 92 G N 0.032 108.964 108.800 0.219 0.000 2.148 92 G HA2 -0.371 3.593 3.960 0.006 0.000 0.254 92 G HA3 -0.371 3.593 3.960 0.006 0.000 0.254 92 G C 0.836 175.855 174.900 0.198 0.000 0.981 92 G CA 0.852 46.138 45.100 0.309 0.000 0.670 92 G HN 0.538 nan 8.290 nan 0.000 0.528 93 K N -0.822 119.692 120.400 0.190 0.000 2.629 93 K HA 0.402 4.726 4.320 0.006 0.000 0.239 93 K C 2.601 179.372 176.600 0.285 0.000 1.102 93 K CA 0.275 56.656 56.287 0.158 0.000 1.019 93 K CB -0.526 32.032 32.500 0.097 0.000 1.481 93 K HN 0.194 nan 8.250 nan 0.000 0.455 94 G N 0.530 109.491 108.800 0.269 0.000 2.448 94 G HA2 -0.173 3.790 3.960 0.006 0.000 0.218 94 G HA3 -0.173 3.790 3.960 0.006 0.000 0.218 94 G C -0.230 174.941 174.900 0.452 0.000 1.135 94 G CA 0.138 45.417 45.100 0.298 0.000 0.784 94 G HN 0.252 nan 8.290 nan 0.000 0.543 95 W N 2.116 123.543 121.300 0.211 0.000 2.411 95 W HA 0.645 5.308 4.660 0.004 0.000 0.317 95 W C -0.717 175.922 176.519 0.201 0.000 1.030 95 W CA -1.737 55.739 57.345 0.218 0.000 1.239 95 W CB 0.691 30.259 29.460 0.180 0.000 1.304 95 W HN -0.175 nan 8.180 nan 0.000 0.437 96 K N 3.858 124.640 120.400 0.636 0.000 2.208 96 K HA 0.656 4.979 4.320 0.006 0.000 0.247 96 K C -0.984 175.892 176.600 0.461 0.000 0.953 96 K CA -1.077 55.469 56.287 0.431 0.000 0.837 96 K CB 2.581 35.233 32.500 0.254 0.000 1.131 96 K HN 0.061 nan 8.250 nan 0.000 0.431 97 V N 2.408 122.519 119.914 0.329 0.000 2.384 97 V HA 0.401 4.525 4.120 0.006 0.000 0.287 97 V C -0.306 175.920 176.094 0.221 0.000 1.020 97 V CA -0.804 61.657 62.300 0.268 0.000 0.850 97 V CB 1.178 33.140 31.823 0.230 0.000 0.987 97 V HN 0.639 nan 8.190 nan 0.000 0.436 98 V N 2.683 122.728 119.914 0.218 0.000 3.040 98 V HA 0.854 4.978 4.120 0.006 0.000 0.312 98 V C -0.773 175.411 176.094 0.149 0.000 1.115 98 V CA -0.961 61.474 62.300 0.226 0.000 0.998 98 V CB 2.189 34.211 31.823 0.330 0.000 1.042 98 V HN 0.951 nan 8.190 nan 0.000 0.433 99 K N 2.426 122.891 120.400 0.107 0.000 2.350 99 K HA 0.935 5.259 4.320 0.006 0.000 0.241 99 K C -0.262 176.415 176.600 0.129 0.000 0.994 99 K CA -0.429 55.880 56.287 0.037 0.000 0.839 99 K CB 2.284 34.748 32.500 -0.061 0.000 1.244 99 K HN 1.338 nan 8.250 nan 0.000 0.443 100 A N 1.386 124.309 122.820 0.171 0.000 2.462 100 A HA 0.079 4.402 4.320 0.006 0.000 0.243 100 A C 0.945 178.535 177.584 0.011 0.000 1.076 100 A CA -0.229 51.876 52.037 0.114 0.000 0.773 100 A CB 0.504 19.583 19.000 0.131 0.000 1.010 100 A HN 0.979 nan 8.150 nan 0.000 0.493 101 K N 0.481 120.867 120.400 -0.023 0.000 2.057 101 K HA -0.068 4.256 4.320 0.006 0.000 0.206 101 K C 0.744 177.337 176.600 -0.012 0.000 1.050 101 K CA 1.765 58.038 56.287 -0.025 0.000 0.935 101 K CB -0.070 32.405 32.500 -0.041 0.000 0.715 101 K HN 0.919 nan 8.250 nan 0.000 0.439 102 T N -4.072 110.478 114.554 -0.005 0.000 2.887 102 T HA 0.259 4.613 4.350 0.006 0.000 0.292 102 T C 0.756 175.473 174.700 0.029 0.000 1.087 102 T CA -0.706 61.401 62.100 0.011 0.000 1.009 102 T CB 1.704 70.581 68.868 0.014 0.000 1.203 102 T HN -0.047 nan 8.240 nan 0.000 0.518 103 S N 0.082 115.819 115.700 0.062 0.000 2.374 103 S HA -0.169 4.305 4.470 0.006 0.000 0.227 103 S C 1.771 176.498 174.600 0.212 0.000 1.037 103 S CA 1.827 60.115 58.200 0.147 0.000 1.024 103 S CB -0.578 62.747 63.200 0.208 0.000 0.861 103 S HN 0.883 nan 8.310 nan 0.000 0.456 104 E N 0.929 121.211 120.200 0.137 0.000 2.110 104 E HA -0.198 4.155 4.350 0.006 0.000 0.193 104 E C 1.355 178.011 176.600 0.093 0.000 0.988 104 E CA 1.290 57.764 56.400 0.124 0.000 0.804 104 E CB -0.041 29.694 29.700 0.059 0.000 0.745 104 E HN 0.413 nan 8.360 nan 0.000 0.458 105 D N 0.533 120.958 120.400 0.042 0.000 2.117 105 D HA -0.174 4.469 4.640 0.006 0.000 0.197 105 D C 2.077 178.378 176.300 0.002 0.000 0.987 105 D CA 0.787 54.786 54.000 -0.001 0.000 0.829 105 D CB -0.201 40.581 40.800 -0.031 0.000 0.961 105 D HN 0.216 nan 8.370 nan 0.000 0.460 106 L N 0.165 121.391 121.223 0.005 0.000 2.017 106 L HA -0.149 4.194 4.340 0.006 0.000 0.208 106 L C 2.029 178.829 176.870 -0.117 0.000 1.073 106 L CA 1.624 56.440 54.840 -0.041 0.000 0.745 106 L CB -0.766 41.143 42.059 -0.251 0.000 0.894 106 L HN -0.123 nan 8.230 nan 0.000 0.432 107 F N -0.250 119.744 119.950 0.074 0.000 2.367 107 F HA -0.020 4.510 4.527 0.006 0.000 0.298 107 F C 2.332 178.189 175.800 0.095 0.000 1.094 107 F CA 0.864 58.892 58.000 0.047 0.000 1.409 107 F CB -0.519 38.373 39.000 -0.180 0.000 1.064 107 F HN 0.018 nan 8.300 nan 0.000 0.528 108 K N -0.120 120.386 120.400 0.177 0.000 2.057 108 K HA -0.184 4.140 4.320 0.006 0.000 0.207 108 K C 1.990 178.624 176.600 0.057 0.000 1.049 108 K CA 1.169 57.521 56.287 0.108 0.000 0.931 108 K CB -0.492 32.034 32.500 0.043 0.000 0.714 108 K HN 0.148 nan 8.250 nan 0.000 0.440 109 L N 1.397 122.607 121.223 -0.022 0.000 2.027 109 L HA -0.112 4.232 4.340 0.006 0.000 0.206 109 L C 1.883 178.699 176.870 -0.091 0.000 1.074 109 L CA 1.486 56.237 54.840 -0.148 0.000 0.745 109 L CB -0.436 41.389 42.059 -0.390 0.000 0.898 109 L HN 0.132 nan 8.230 nan 0.000 0.433 110 L N -0.603 120.645 121.223 0.043 0.000 2.079 110 L HA -0.231 4.113 4.340 0.006 0.000 0.210 110 L C 2.309 179.303 176.870 0.207 0.000 1.081 110 L CA 1.574 56.484 54.840 0.116 0.000 0.752 110 L CB -0.753 41.529 42.059 0.372 0.000 0.896 110 L HN 0.346 nan 8.230 nan 0.000 0.433 111 D N 0.141 120.748 120.400 0.346 0.000 2.097 111 D HA -0.178 4.465 4.640 0.006 0.000 0.195 111 D C 2.157 178.531 176.300 0.124 0.000 0.989 111 D CA 1.492 55.658 54.000 0.277 0.000 0.827 111 D CB 0.128 41.147 40.800 0.365 0.000 0.966 111 D HN 0.237 nan 8.370 nan 0.000 0.456 112 A N 0.594 123.460 122.820 0.077 0.000 1.933 112 A HA -0.091 4.233 4.320 0.006 0.000 0.218 112 A C 2.357 179.963 177.584 0.036 0.000 1.175 112 A CA 1.583 53.643 52.037 0.038 0.000 0.628 112 A CB -0.936 18.059 19.000 -0.008 0.000 0.814 112 A HN 0.550 nan 8.150 nan 0.000 0.444 113 I N -4.845 115.728 120.570 0.006 0.000 3.684 113 I HA 0.213 4.386 4.170 0.006 0.000 0.304 113 I C 0.359 176.627 176.117 0.252 0.000 1.278 113 I CA 0.872 62.216 61.300 0.074 0.000 1.272 113 I CB -0.147 37.770 38.000 -0.137 0.000 1.029 113 I HN 0.192 nan 8.210 nan 0.000 0.458 114 D N 0.688 121.184 120.400 0.158 0.000 2.835 114 D HA -0.216 4.428 4.640 0.006 0.000 0.230 114 D C -0.549 175.863 176.300 0.187 0.000 1.130 114 D CA 0.481 54.551 54.000 0.117 0.000 0.738 114 D CB -1.289 39.556 40.800 0.075 0.000 1.090 114 D HN 0.308 nan 8.370 nan 0.000 0.433 115 F N 0.908 120.799 119.950 -0.099 0.000 2.399 115 F HA 0.358 4.889 4.527 0.007 0.000 0.342 115 F C 1.543 177.200 175.800 -0.238 0.000 1.106 115 F CA -0.639 57.286 58.000 -0.125 0.000 1.196 115 F CB 0.681 39.612 39.000 -0.114 0.000 1.163 115 F HN -0.059 nan 8.300 nan 0.000 0.547 116 R N 2.552 122.997 120.500 -0.093 0.000 2.640 116 R HA 0.056 4.400 4.340 0.006 0.000 0.270 116 R C -1.120 175.199 176.300 0.032 0.000 1.024 116 R CA -0.135 55.886 56.100 -0.131 0.000 1.085 116 R CB 0.128 30.394 30.300 -0.057 0.000 0.963 116 R HN 0.290 nan 8.270 nan 0.000 0.426 117 F N 5.378 125.455 119.950 0.212 0.000 2.439 117 F HA 0.233 4.764 4.527 0.006 0.000 0.356 117 F C 0.623 176.567 175.800 0.240 0.000 1.161 117 F CA -0.057 58.115 58.000 0.288 0.000 1.151 117 F CB 0.179 39.326 39.000 0.245 0.000 1.222 117 F HN 0.378 nan 8.300 nan 0.000 0.558 126 H N 4.864 123.875 119.070 -0.097 0.000 3.207 126 H HA 0.571 5.130 4.556 0.006 0.000 0.237 126 H C -2.388 172.960 175.328 0.033 0.000 0.959 126 H CA -0.492 55.545 56.048 -0.018 0.000 1.091 126 H CB -1.439 28.296 29.762 -0.045 0.000 1.447 126 H HN 0.255 nan 8.280 nan 0.000 0.477 127 P HA 0.134 nan 4.420 nan 0.000 0.269 127 P C -0.454 176.953 177.300 0.179 0.000 1.209 127 P CA 0.178 63.368 63.100 0.150 0.000 0.776 127 P CB 0.588 32.289 31.700 0.002 0.000 0.876 128 N N 1.304 120.087 118.700 0.138 0.000 2.813 128 N HA 0.380 5.123 4.740 0.006 0.000 0.282 128 N C -1.629 173.965 175.510 0.141 0.000 1.748 128 N CA -0.302 52.838 53.050 0.149 0.000 0.860 128 N CB 0.409 38.970 38.487 0.122 0.000 1.204 128 N HN 0.091 nan 8.380 nan 0.000 0.490 129 V N 1.813 121.807 119.914 0.133 0.000 2.925 129 V HA 0.560 4.683 4.120 0.006 0.000 0.311 129 V C -1.105 175.024 176.094 0.058 0.000 1.104 129 V CA -0.445 61.856 62.300 0.003 0.000 0.954 129 V CB 2.268 34.058 31.823 -0.055 0.000 1.022 129 V HN -0.032 nan 8.190 nan 0.000 0.427 130 V N 6.111 125.989 119.914 -0.060 0.000 2.555 130 V HA 0.592 4.715 4.120 0.006 0.000 0.302 130 V C -0.460 175.533 176.094 -0.169 0.000 1.038 130 V CA -0.550 61.721 62.300 -0.049 0.000 0.887 130 V CB 2.045 33.870 31.823 0.003 0.000 0.991 130 V HN 0.683 nan 8.190 nan 0.000 0.434 131 V N 5.087 124.892 119.914 -0.182 0.000 2.435 131 V HA 0.518 4.641 4.120 0.006 0.000 0.290 131 V C -0.252 175.664 176.094 -0.297 0.000 1.030 131 V CA -0.643 61.446 62.300 -0.352 0.000 0.881 131 V CB 1.817 33.414 31.823 -0.376 0.000 0.983 131 V HN 0.586 nan 8.190 nan 0.000 0.445 132 V N 6.288 125.996 119.914 -0.344 0.000 2.384 132 V HA 0.498 4.621 4.120 0.006 0.000 0.287 132 V C -0.152 175.808 176.094 -0.225 0.000 1.020 132 V CA -0.440 61.714 62.300 -0.243 0.000 0.850 132 V CB 1.481 33.161 31.823 -0.237 0.000 0.987 132 V HN 0.635 nan 8.190 nan 0.000 0.436 133 L N 3.780 124.913 121.223 -0.150 0.000 2.331 133 L HA 0.606 4.949 4.340 0.006 0.000 0.275 133 L C 0.822 177.654 176.870 -0.064 0.000 1.022 133 L CA -0.436 54.330 54.840 -0.122 0.000 0.812 133 L CB 2.078 44.084 42.059 -0.087 0.000 1.257 133 L HN 0.781 nan 8.230 nan 0.000 0.435 134 S N 1.340 117.000 115.700 -0.067 0.000 2.596 134 S HA 0.199 4.673 4.470 0.006 0.000 0.260 134 S C -1.910 172.712 174.600 0.037 0.000 1.336 134 S CA -0.867 57.322 58.200 -0.018 0.000 0.993 134 S CB 0.539 63.721 63.200 -0.029 0.000 0.923 134 S HN 0.464 nan 8.310 nan 0.000 0.567 135 P HA 0.017 nan 4.420 nan 0.000 0.228 135 P C 0.567 177.929 177.300 0.103 0.000 1.151 135 P CA 0.918 64.076 63.100 0.095 0.000 0.770 135 P CB 0.024 31.773 31.700 0.081 0.000 0.786 136 E N -0.930 119.334 120.200 0.108 0.000 2.451 136 E HA 0.213 4.566 4.350 0.006 0.000 0.194 136 E C 0.718 177.439 176.600 0.200 0.000 1.027 136 E CA -0.284 56.210 56.400 0.157 0.000 0.914 136 E CB -0.087 29.740 29.700 0.212 0.000 1.054 136 E HN 0.199 nan 8.360 nan 0.000 0.461 137 L N -0.169 121.117 121.223 0.105 0.000 4.560 137 L HA -0.254 4.089 4.340 0.006 0.000 0.415 137 L C 0.584 177.436 176.870 -0.030 0.000 1.123 137 L CA 0.422 55.296 54.840 0.057 0.000 0.991 137 L CB -1.683 40.427 42.059 0.084 0.000 2.127 137 L HN 0.202 nan 8.230 nan 0.000 0.765 138 Q N 1.322 121.026 119.800 -0.160 0.000 2.286 138 Q HA 0.481 4.824 4.340 0.006 0.000 0.257 138 Q C 0.224 176.042 176.000 -0.303 0.000 0.941 138 Q CA -0.451 55.058 55.803 -0.490 0.000 0.912 138 Q CB 0.992 29.288 28.738 -0.736 0.000 1.192 138 Q HN 0.327 nan 8.270 nan 0.000 0.410 139 I N 4.778 125.171 120.570 -0.294 0.000 2.517 139 I HA -0.049 4.124 4.170 0.006 0.000 0.285 139 I C 0.904 176.880 176.117 -0.236 0.000 1.106 139 I CA 0.162 61.301 61.300 -0.269 0.000 1.402 139 I CB 0.483 38.332 38.000 -0.252 0.000 1.399 139 I HN 0.598 nan 8.210 nan 0.000 0.535 140 K N 3.113 123.372 120.400 -0.234 0.000 2.435 140 K HA 0.250 4.574 4.320 0.006 0.000 0.199 140 K C -0.308 176.197 176.600 -0.159 0.000 1.153 140 K CA 0.288 56.474 56.287 -0.168 0.000 0.974 140 K CB 0.485 32.902 32.500 -0.140 0.000 0.997 140 K HN 0.583 nan 8.250 nan 0.000 0.547 141 D N -1.328 118.925 120.400 -0.245 0.000 2.648 141 D HA 0.253 4.897 4.640 0.006 0.000 0.244 141 D C -1.776 174.307 176.300 -0.362 0.000 1.244 141 D CA -0.469 53.410 54.000 -0.202 0.000 0.772 141 D CB 0.944 41.636 40.800 -0.180 0.000 1.379 141 D HN -0.206 nan 8.370 nan 0.000 0.428 142 Y N 0.883 121.077 120.300 -0.177 0.000 2.350 142 Y HA 0.574 5.127 4.550 0.006 0.000 0.338 142 Y C -0.122 175.533 175.900 -0.408 0.000 0.961 142 Y CA -0.720 57.193 58.100 -0.311 0.000 1.100 142 Y CB 1.697 39.984 38.460 -0.289 0.000 1.179 142 Y HN 0.189 nan 8.280 nan 0.000 0.454 143 I N 4.485 124.832 120.570 -0.372 0.000 2.355 143 I HA 0.221 4.395 4.170 0.006 0.000 0.288 143 I C -1.201 174.699 176.117 -0.362 0.000 0.999 143 I CA -0.787 60.302 61.300 -0.351 0.000 1.163 143 I CB 0.808 38.496 38.000 -0.521 0.000 1.316 143 I HN 0.527 nan 8.210 nan 0.000 0.454 144 Y N 5.031 125.325 120.300 -0.010 0.000 2.676 144 Y HA 0.560 5.114 4.550 0.006 0.000 0.338 144 Y C 0.903 176.810 175.900 0.011 0.000 1.057 144 Y CA -0.481 57.623 58.100 0.006 0.000 1.314 144 Y CB 0.922 39.372 38.460 -0.016 0.000 1.164 144 Y HN 0.760 nan 8.280 nan 0.000 0.509 145 G N 1.033 109.901 108.800 0.114 0.000 2.895 145 G HA2 0.005 3.968 3.960 0.006 0.000 0.686 145 G HA3 0.005 3.968 3.960 0.006 0.000 0.686 145 G C -1.688 173.268 174.900 0.092 0.000 1.108 145 G CA -1.127 44.031 45.100 0.097 0.000 0.761 145 G HN 0.461 nan 8.290 nan 0.000 0.611 146 V N 2.926 122.892 119.914 0.087 0.000 2.378 146 V HA 0.703 4.826 4.120 0.006 0.000 0.288 146 V C 0.438 176.504 176.094 -0.045 0.000 1.016 146 V CA -0.472 61.879 62.300 0.085 0.000 0.840 146 V CB 1.796 33.673 31.823 0.090 0.000 0.994 146 V HN 0.892 nan 8.190 nan 0.000 0.431 147 N N 3.979 122.627 118.700 -0.086 0.000 2.785 147 N HA 0.180 4.923 4.740 0.006 0.000 0.224 147 N C -0.829 174.600 175.510 -0.135 0.000 1.448 147 N CA -0.367 52.581 53.050 -0.170 0.000 0.748 147 N CB 0.516 39.000 38.487 -0.005 0.000 1.385 147 N HN 0.662 nan 8.380 nan 0.000 0.538 148 Y N -0.468 119.689 120.300 -0.239 0.000 3.825 148 Y HA -0.263 4.290 4.550 0.006 0.000 0.221 148 Y C 0.269 175.835 175.900 -0.555 0.000 1.195 148 Y CA 0.524 58.298 58.100 -0.544 0.000 1.699 148 Y CB -2.437 35.879 38.460 -0.239 0.000 1.531 148 Y HN 0.549 nan 8.280 nan 0.000 0.640 149 N N -0.352 118.221 118.700 -0.211 0.000 3.298 149 N HA 0.093 4.836 4.740 0.006 0.000 0.292 149 N C 0.519 176.083 175.510 0.089 0.000 1.271 149 N CA -0.257 52.795 53.050 0.003 0.000 1.184 149 N CB -0.430 38.115 38.487 0.096 0.000 1.452 149 N HN 0.400 nan 8.380 nan 0.000 0.534 150 Y N 0.349 120.759 120.300 0.183 0.000 2.181 150 Y HA -0.085 4.468 4.550 0.006 0.000 0.288 150 Y C 2.258 178.253 175.900 0.157 0.000 1.146 150 Y CA 0.776 58.966 58.100 0.149 0.000 1.164 150 Y CB -0.104 38.414 38.460 0.098 0.000 0.982 150 Y HN 0.293 nan 8.280 nan 0.000 0.515 151 L N 0.218 121.609 121.223 0.281 0.000 2.046 151 L HA -0.239 4.104 4.340 0.006 0.000 0.208 151 L C 2.394 179.338 176.870 0.124 0.000 1.077 151 L CA 1.794 56.738 54.840 0.173 0.000 0.747 151 L CB -0.393 41.743 42.059 0.129 0.000 0.896 151 L HN 0.361 nan 8.230 nan 0.000 0.432 152 E N -0.468 119.797 120.200 0.109 0.000 2.085 152 E HA -0.275 4.079 4.350 0.006 0.000 0.194 152 E C 2.073 178.633 176.600 -0.067 0.000 0.994 152 E CA 1.583 57.985 56.400 0.004 0.000 0.801 152 E CB -0.157 29.519 29.700 -0.040 0.000 0.743 152 E HN 0.449 nan 8.360 nan 0.000 0.453 153 F N -0.248 119.684 119.950 -0.031 0.000 2.163 153 F HA -0.152 4.379 4.527 0.005 0.000 0.297 153 F C 2.282 178.044 175.800 -0.064 0.000 1.094 153 F CA 0.694 58.649 58.000 -0.075 0.000 1.290 153 F CB -0.240 38.703 39.000 -0.095 0.000 1.017 153 F HN -0.065 nan 8.300 nan 0.000 0.483 154 V N 0.304 120.320 119.914 0.170 0.000 2.287 154 V HA -0.362 3.761 4.120 0.006 0.000 0.248 154 V C 2.131 178.248 176.094 0.039 0.000 1.053 154 V CA 2.318 64.674 62.300 0.094 0.000 1.027 154 V CB -0.815 31.068 31.823 0.100 0.000 0.646 154 V HN 0.367 nan 8.190 nan 0.000 0.447 155 N N 0.338 119.051 118.700 0.022 0.000 2.120 155 N HA -0.137 4.607 4.740 0.006 0.000 0.188 155 N C 1.721 177.205 175.510 -0.043 0.000 1.024 155 N CA 1.644 54.689 53.050 -0.008 0.000 0.852 155 N CB -0.336 38.145 38.487 -0.012 0.000 1.003 155 N HN 0.422 nan 8.380 nan 0.000 0.424 156 A N 0.400 123.166 122.820 -0.089 0.000 1.902 156 A HA -0.056 4.267 4.320 0.006 0.000 0.217 156 A C 2.286 179.812 177.584 -0.097 0.000 1.181 156 A CA 1.045 53.001 52.037 -0.136 0.000 0.623 156 A CB -0.798 18.045 19.000 -0.263 0.000 0.818 156 A HN 0.372 nan 8.150 nan 0.000 0.443 157 L N -1.238 119.947 121.223 -0.064 0.000 2.093 157 L HA -0.161 4.182 4.340 0.006 0.000 0.208 157 L C 2.859 179.722 176.870 -0.012 0.000 1.085 157 L CA 1.203 56.022 54.840 -0.036 0.000 0.755 157 L CB -0.435 41.615 42.059 -0.016 0.000 0.904 157 L HN 0.354 nan 8.230 nan 0.000 0.435 158 R N -0.027 120.469 120.500 -0.008 0.000 2.081 158 R HA -0.143 4.200 4.340 0.006 0.000 0.235 158 R C 2.308 178.599 176.300 -0.014 0.000 1.131 158 R CA 1.292 57.391 56.100 -0.002 0.000 0.960 158 R CB -0.396 29.905 30.300 0.002 0.000 0.856 158 R HN 0.321 nan 8.270 nan 0.000 0.436 159 L N -0.042 121.163 121.223 -0.030 0.000 2.046 159 L HA -0.161 4.182 4.340 0.006 0.000 0.208 159 L C 2.686 179.530 176.870 -0.043 0.000 1.077 159 L CA 1.249 56.066 54.840 -0.039 0.000 0.747 159 L CB -0.590 41.436 42.059 -0.055 0.000 0.896 159 L HN 0.250 nan 8.230 nan 0.000 0.432 160 A N 0.248 123.039 122.820 -0.050 0.000 1.940 160 A HA -0.201 4.123 4.320 0.006 0.000 0.219 160 A C 2.272 179.847 177.584 -0.015 0.000 1.176 160 A CA 1.517 53.528 52.037 -0.044 0.000 0.631 160 A CB -0.460 18.514 19.000 -0.044 0.000 0.814 160 A HN 0.372 nan 8.150 nan 0.000 0.446 161 R N -1.312 119.186 120.500 -0.003 0.000 2.313 161 R HA 0.214 4.558 4.340 0.006 0.000 0.199 161 R C 1.115 177.420 176.300 0.007 0.000 0.958 161 R CA 0.475 56.581 56.100 0.009 0.000 1.047 161 R CB -0.143 30.167 30.300 0.017 0.000 0.955 161 R HN 0.686 nan 8.270 nan 0.000 0.481 162 G N 1.566 110.366 108.800 -0.001 0.000 2.176 162 G HA2 -0.295 3.668 3.960 0.006 0.000 0.252 162 G HA3 -0.295 3.668 3.960 0.006 0.000 0.252 162 G C -0.263 174.639 174.900 0.003 0.000 1.024 162 G CA 0.227 45.328 45.100 0.001 0.000 0.755 162 G HN 0.407 nan 8.290 nan 0.000 0.507 163 E N 0.000 120.201 120.200 0.002 0.000 2.725 163 E HA 0.000 4.354 4.350 0.006 0.000 0.291 163 E CA 0.000 56.402 56.400 0.004 0.000 0.976 163 E CB 0.000 29.704 29.700 0.007 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440