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 3m7o_1_C DATA FIRST_RESID 26 DATA SEQUENCE GWPKHTAcNS GGLEVVYQSc DPLQDFGLSI DQcSKQIQSN LNIRFGIILR DATA SEQUENCE QDIRKLFLDI TLMAKGSSIL NYSYPLcXXX XXXFSFcGRR KGEQIYYAGP DATA SEQUENCE VNNPGLDVPQ GEYQLLLELY NENRATVAcA NATVTSS 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 26 G C 0.000 174.745 174.900 -0.258 0.000 0.946 26 G CA 0.000 44.965 45.100 -0.224 0.000 0.502 27 W N 0.651 121.933 121.300 -0.029 0.000 2.112 27 W HA 0.453 5.119 4.660 0.009 0.000 0.349 27 W C -1.728 174.697 176.519 -0.157 0.000 1.289 27 W CA -0.878 56.433 57.345 -0.057 0.000 1.256 27 W CB 0.139 29.587 29.460 -0.021 0.000 1.148 27 W HN 0.293 nan 8.180 nan 0.000 0.590 28 P HA 0.025 nan 4.420 nan 0.000 0.270 28 P C -0.998 175.979 177.300 -0.539 0.000 1.223 28 P CA -0.188 62.768 63.100 -0.240 0.000 0.785 28 P CB 0.471 32.011 31.700 -0.267 0.000 0.923 29 K N 2.244 122.383 120.400 -0.436 0.000 2.285 29 K HA 0.246 4.573 4.320 0.012 0.000 0.286 29 K C 0.030 176.293 176.600 -0.562 0.000 1.072 29 K CA -0.342 55.677 56.287 -0.446 0.000 0.913 29 K CB 0.287 32.657 32.500 -0.216 0.000 1.067 29 K HN 0.543 nan 8.250 nan 0.000 0.479 30 H N 0.981 119.731 119.070 -0.532 0.000 2.502 30 H HA 0.181 4.744 4.556 0.012 0.000 0.338 30 H C -0.170 174.977 175.328 -0.301 0.000 1.155 30 H CA -0.494 55.272 56.048 -0.470 0.000 1.237 30 H CB 1.706 31.045 29.762 -0.705 0.000 1.534 30 H HN 0.404 nan 8.280 nan 0.000 0.523 31 T N 2.024 116.603 114.554 0.042 0.000 2.727 31 T HA 0.259 4.616 4.350 0.012 0.000 0.298 31 T C 1.291 176.099 174.700 0.180 0.000 0.942 31 T CA -0.309 61.845 62.100 0.090 0.000 0.997 31 T CB 0.842 69.749 68.868 0.066 0.000 0.917 31 T HN 0.702 nan 8.240 nan 0.000 0.487 32 A N 2.890 125.870 122.820 0.267 0.000 1.930 32 A HA 0.240 4.568 4.320 0.012 0.000 0.215 32 A C 1.292 178.966 177.584 0.150 0.000 1.176 32 A CA 0.676 52.872 52.037 0.266 0.000 0.632 32 A CB -0.417 18.754 19.000 0.284 0.000 0.819 32 A HN 0.996 nan 8.150 nan 0.000 0.445 33 c N -3.666 115.005 118.600 0.118 0.000 3.275 33 c HA 0.733 5.311 4.570 0.012 0.000 0.340 33 c C -1.228 172.902 174.090 0.066 0.000 1.366 33 c CA -0.847 55.529 56.329 0.079 0.000 1.227 33 c CB 1.077 43.624 42.510 0.062 0.000 1.512 33 c HN 0.429 nan 8.230 nan 0.000 0.461 34 N N 0.670 119.400 118.700 0.050 0.000 2.747 34 N HA 0.594 5.342 4.740 0.012 0.000 0.262 34 N C -1.455 174.074 175.510 0.033 0.000 1.261 34 N CA 0.562 53.637 53.050 0.042 0.000 0.809 34 N CB 1.561 40.072 38.487 0.040 0.000 1.450 34 N HN 1.207 nan 8.380 nan 0.000 0.560 35 S N 1.335 117.052 115.700 0.029 0.000 2.543 35 S HA 0.591 5.069 4.470 0.012 0.000 0.274 35 S C 0.395 175.006 174.600 0.020 0.000 1.149 35 S CA 0.184 58.397 58.200 0.023 0.000 0.866 35 S CB 0.569 63.781 63.200 0.021 0.000 1.111 35 S HN 1.290 nan 8.310 nan 0.000 0.457 36 G N 1.628 110.437 108.800 0.016 0.000 2.258 36 G HA2 0.050 4.018 3.960 0.012 0.000 0.274 36 G HA3 0.050 4.018 3.960 0.012 0.000 0.274 36 G C 1.414 176.324 174.900 0.017 0.000 1.021 36 G CA 1.155 46.263 45.100 0.014 0.000 0.798 36 G HN 2.268 nan 8.290 nan 0.000 0.507 37 G N -2.403 106.409 108.800 0.020 0.000 2.157 37 G HA2 0.006 3.973 3.960 0.012 0.000 0.248 37 G HA3 0.006 3.973 3.960 0.012 0.000 0.248 37 G C 0.186 175.106 174.900 0.033 0.000 0.979 37 G CA 0.658 45.773 45.100 0.025 0.000 0.650 37 G HN 1.754 nan 8.290 nan 0.000 0.529 38 L N 0.583 121.826 121.223 0.033 0.000 2.356 38 L HA 0.826 5.174 4.340 0.012 0.000 0.277 38 L C -0.371 176.527 176.870 0.045 0.000 0.996 38 L CA -0.856 54.009 54.840 0.042 0.000 0.822 38 L CB 1.829 43.906 42.059 0.030 0.000 1.256 38 L HN 0.222 nan 8.230 nan 0.000 0.413 39 E N 3.699 123.933 120.200 0.057 0.000 2.210 39 E HA 0.621 4.978 4.350 0.012 0.000 0.266 39 E C -1.850 174.795 176.600 0.076 0.000 0.883 39 E CA -0.716 55.720 56.400 0.060 0.000 0.761 39 E CB 1.962 31.693 29.700 0.052 0.000 1.156 39 E HN 0.452 nan 8.360 nan 0.000 0.412 40 V N 4.815 124.781 119.914 0.087 0.000 2.407 40 V HA 0.384 4.511 4.120 0.012 0.000 0.291 40 V C -0.560 175.623 176.094 0.148 0.000 1.018 40 V CA -0.736 61.634 62.300 0.116 0.000 0.842 40 V CB 1.602 33.492 31.823 0.112 0.000 0.996 40 V HN 0.479 nan 8.190 nan 0.000 0.426 41 V N 6.059 126.059 119.914 0.143 0.000 2.604 41 V HA 0.661 4.788 4.120 0.012 0.000 0.305 41 V C -0.863 175.332 176.094 0.168 0.000 1.043 41 V CA -0.714 61.651 62.300 0.108 0.000 0.888 41 V CB 1.851 33.694 31.823 0.034 0.000 0.995 41 V HN 0.892 nan 8.190 nan 0.000 0.429 42 Y N 1.746 122.081 120.300 0.058 0.000 2.609 42 Y HA 0.840 5.397 4.550 0.011 0.000 0.342 42 Y C -0.733 175.177 175.900 0.017 0.000 1.058 42 Y CA -1.153 56.982 58.100 0.059 0.000 1.055 42 Y CB 1.930 40.446 38.460 0.094 0.000 1.292 42 Y HN 0.573 nan 8.280 nan 0.000 0.476 43 Q N 1.882 121.755 119.800 0.123 0.000 2.285 43 Q HA 0.386 4.733 4.340 0.012 0.000 0.269 43 Q C -1.274 174.867 176.000 0.236 0.000 1.030 43 Q CA -0.832 54.993 55.803 0.037 0.000 0.788 43 Q CB 2.234 30.990 28.738 0.030 0.000 1.266 43 Q HN 0.946 nan 8.270 nan 0.000 0.438 44 S N 1.773 117.599 115.700 0.210 0.000 2.537 44 S HA 0.040 4.517 4.470 0.012 0.000 0.286 44 S C 0.759 175.582 174.600 0.372 0.000 1.299 44 S CA -0.222 58.150 58.200 0.286 0.000 1.067 44 S CB -0.153 63.066 63.200 0.032 0.000 0.864 44 S HN 0.749 nan 8.310 nan 0.000 0.494 45 c N 2.704 121.504 118.600 0.332 0.000 2.780 45 c HA 0.400 4.977 4.570 0.012 0.000 0.287 45 c C 0.455 174.709 174.090 0.273 0.000 1.288 45 c CA -0.988 55.506 56.329 0.276 0.000 1.713 45 c CB -1.691 40.940 42.510 0.202 0.000 1.955 45 c HN 0.801 nan 8.230 nan 0.000 0.613 46 D N 2.739 123.331 120.400 0.320 0.000 2.380 46 D HA 0.237 4.884 4.640 0.012 0.000 0.230 46 D C -1.014 175.549 176.300 0.439 0.000 1.154 46 D CA -2.118 52.057 54.000 0.292 0.000 0.859 46 D CB 1.438 42.378 40.800 0.234 0.000 1.045 46 D HN 0.144 nan 8.370 nan 0.000 0.495 47 P HA -0.116 nan 4.420 nan 0.000 0.221 47 P C 1.672 179.234 177.300 0.436 0.000 1.145 47 P CA 0.606 63.904 63.100 0.330 0.000 0.795 47 P CB 0.504 32.294 31.700 0.150 0.000 0.775 48 L N -1.268 120.176 121.223 0.368 0.000 2.156 48 L HA -0.051 4.297 4.340 0.012 0.000 0.208 48 L C 1.478 178.596 176.870 0.414 0.000 1.095 48 L CA 1.061 56.096 54.840 0.326 0.000 0.770 48 L CB -0.337 41.840 42.059 0.196 0.000 0.914 48 L HN 0.174 nan 8.230 nan 0.000 0.439 49 Q N -2.604 117.376 119.800 0.300 0.000 2.578 49 Q HA 0.320 4.667 4.340 0.012 0.000 0.284 49 Q C -1.599 173.926 176.000 -0.792 0.000 0.960 49 Q CA -0.910 54.780 55.803 -0.189 0.000 0.809 49 Q CB 1.778 30.478 28.738 -0.063 0.000 1.462 49 Q HN -0.218 nan 8.270 nan 0.000 0.392 50 D N 0.285 119.949 120.400 -1.226 0.000 2.437 50 D HA 0.714 5.362 4.640 0.012 0.000 0.259 50 D C -1.114 175.052 176.300 -0.223 0.000 1.118 50 D CA -0.258 53.199 54.000 -0.903 0.000 1.017 50 D CB 1.156 41.412 40.800 -0.907 0.000 1.120 50 D HN 0.478 nan 8.370 nan 0.000 0.541 51 F N -2.067 117.812 119.950 -0.117 0.000 2.686 51 F HA 0.701 5.235 4.527 0.012 0.000 0.311 51 F C -0.434 175.379 175.800 0.022 0.000 1.128 51 F CA -1.232 56.726 58.000 -0.069 0.000 0.946 51 F CB 1.195 40.175 39.000 -0.032 0.000 1.336 51 F HN 0.243 nan 8.300 nan 0.000 0.457 52 G N 1.431 110.328 108.800 0.161 0.000 2.343 52 G HA2 0.637 4.605 3.960 0.012 0.000 0.319 52 G HA3 0.637 4.605 3.960 0.012 0.000 0.319 52 G C -2.310 172.793 174.900 0.339 0.000 1.126 52 G CA -0.836 44.337 45.100 0.122 0.000 0.889 52 G HN 0.950 nan 8.290 nan 0.000 0.457 53 L N 2.287 123.696 121.223 0.310 0.000 2.505 53 L HA 0.751 5.099 4.340 0.012 0.000 0.266 53 L C -0.247 176.764 176.870 0.235 0.000 0.954 53 L CA -0.476 54.535 54.840 0.286 0.000 0.852 53 L CB 2.169 44.307 42.059 0.132 0.000 1.282 53 L HN 0.721 nan 8.230 nan 0.000 0.403 54 S N 4.435 120.241 115.700 0.177 0.000 2.569 54 S HA 0.864 5.341 4.470 0.012 0.000 0.280 54 S C -0.804 173.851 174.600 0.093 0.000 1.111 54 S CA -0.757 57.527 58.200 0.141 0.000 0.887 54 S CB 1.664 64.939 63.200 0.124 0.000 1.095 54 S HN 0.537 nan 8.310 nan 0.000 0.476 55 I N 1.679 122.294 120.570 0.075 0.000 2.465 55 I HA 0.403 4.581 4.170 0.012 0.000 0.291 55 I C -0.955 175.183 176.117 0.033 0.000 1.014 55 I CA -0.558 60.768 61.300 0.043 0.000 1.093 55 I CB 1.960 39.980 38.000 0.034 0.000 1.267 55 I HN 0.659 nan 8.210 nan 0.000 0.431 56 D N 5.255 125.666 120.400 0.018 0.000 2.210 56 D HA 0.201 4.848 4.640 0.012 0.000 0.249 56 D C -0.086 176.219 176.300 0.007 0.000 1.062 56 D CA 0.549 54.557 54.000 0.013 0.000 0.891 56 D CB 0.852 41.654 40.800 0.003 0.000 1.186 56 D HN 0.480 nan 8.370 nan 0.000 0.432 57 Q N 0.769 120.574 119.800 0.009 0.000 2.468 57 Q HA -0.201 4.146 4.340 0.012 0.000 0.289 57 Q C -0.453 175.550 176.000 0.004 0.000 1.299 57 Q CA 0.257 56.063 55.803 0.005 0.000 0.838 57 Q CB -2.311 26.427 28.738 -0.001 0.000 1.195 57 Q HN 0.485 nan 8.270 nan 0.000 0.456 58 c N 0.778 119.384 118.600 0.010 0.000 2.679 58 c HA 0.416 4.993 4.570 0.012 0.000 0.417 58 c C 1.215 175.310 174.090 0.008 0.000 1.302 58 c CA 0.627 56.962 56.329 0.010 0.000 1.973 58 c CB 0.863 43.386 42.510 0.021 0.000 2.715 58 c HN 0.609 nan 8.230 nan 0.000 0.628 59 S N 0.928 116.630 115.700 0.004 0.000 2.587 59 S HA 0.312 4.789 4.470 0.012 0.000 0.269 59 S C 0.297 174.898 174.600 0.002 0.000 1.154 59 S CA -0.731 57.472 58.200 0.005 0.000 0.824 59 S CB 0.827 64.028 63.200 0.001 0.000 1.118 59 S HN 0.748 nan 8.310 nan 0.000 0.462 60 K N 0.463 120.867 120.400 0.007 0.000 2.103 60 K HA -0.070 4.257 4.320 0.012 0.000 0.207 60 K C -0.026 176.570 176.600 -0.008 0.000 1.048 60 K CA 1.366 57.658 56.287 0.007 0.000 0.930 60 K CB -0.206 32.304 32.500 0.017 0.000 0.716 60 K HN 0.451 nan 8.250 nan 0.000 0.444 61 Q N 1.145 120.940 119.800 -0.008 0.000 2.490 61 Q HA 0.245 4.592 4.340 0.012 0.000 0.226 61 Q C -0.722 175.265 176.000 -0.021 0.000 1.132 61 Q CA 0.181 55.974 55.803 -0.016 0.000 0.928 61 Q CB 0.415 29.147 28.738 -0.010 0.000 1.299 61 Q HN 0.172 nan 8.270 nan 0.000 0.528 62 I N 3.258 123.808 120.570 -0.033 0.000 2.505 62 I HA -0.060 4.117 4.170 0.012 0.000 0.287 62 I C 0.848 176.942 176.117 -0.038 0.000 1.104 62 I CA -0.268 61.009 61.300 -0.039 0.000 1.387 62 I CB 0.368 38.333 38.000 -0.059 0.000 1.404 62 I HN 0.565 nan 8.210 nan 0.000 0.528 63 Q N 5.505 125.287 119.800 -0.030 0.000 2.392 63 Q HA 0.230 4.577 4.340 0.012 0.000 0.262 63 Q C 0.130 176.109 176.000 -0.036 0.000 1.003 63 Q CA -0.756 55.030 55.803 -0.028 0.000 0.888 63 Q CB 0.882 29.608 28.738 -0.020 0.000 1.260 63 Q HN 0.706 nan 8.270 nan 0.000 0.435 64 S N 2.160 117.840 115.700 -0.034 0.000 2.573 64 S HA 0.051 4.528 4.470 0.012 0.000 0.277 64 S C -0.242 174.339 174.600 -0.032 0.000 1.346 64 S CA 0.131 58.309 58.200 -0.038 0.000 1.034 64 S CB -0.159 63.023 63.200 -0.031 0.000 0.879 64 S HN 0.983 nan 8.310 nan 0.000 0.528 65 N N 0.132 118.810 118.700 -0.037 0.000 2.708 65 N HA -0.136 4.612 4.740 0.012 0.000 0.255 65 N C -0.697 174.802 175.510 -0.019 0.000 1.046 65 N CA 0.331 53.367 53.050 -0.024 0.000 0.715 65 N CB -1.547 36.933 38.487 -0.011 0.000 0.895 65 N HN 0.609 nan 8.380 nan 0.000 0.545 66 L N 0.140 121.347 121.223 -0.027 0.000 2.499 66 L HA 0.060 4.408 4.340 0.012 0.000 0.281 66 L C 0.982 177.847 176.870 -0.008 0.000 1.234 66 L CA 0.265 55.093 54.840 -0.020 0.000 0.839 66 L CB 0.235 42.278 42.059 -0.027 0.000 1.104 66 L HN 0.319 nan 8.230 nan 0.000 0.500 67 N N 3.027 121.721 118.700 -0.011 0.000 2.456 67 N HA 0.577 5.324 4.740 0.012 0.000 0.288 67 N C -0.580 174.923 175.510 -0.010 0.000 1.059 67 N CA -0.348 52.691 53.050 -0.019 0.000 0.946 67 N CB 2.002 40.467 38.487 -0.036 0.000 1.150 67 N HN 0.475 nan 8.380 nan 0.000 0.479 68 I N -1.672 118.894 120.570 -0.007 0.000 3.145 68 I HA 0.637 4.814 4.170 0.012 0.000 0.313 68 I C -0.743 175.356 176.117 -0.029 0.000 1.122 68 I CA -1.157 60.154 61.300 0.018 0.000 0.987 68 I CB 2.229 40.268 38.000 0.064 0.000 1.236 68 I HN 0.122 nan 8.210 nan 0.000 0.453 69 R N 2.348 122.854 120.500 0.010 0.000 2.439 69 R HA 0.560 4.907 4.340 0.012 0.000 0.310 69 R C -1.874 174.486 176.300 0.100 0.000 0.955 69 R CA -0.496 55.557 56.100 -0.079 0.000 0.853 69 R CB 2.170 32.472 30.300 0.002 0.000 1.171 69 R HN 0.611 nan 8.270 nan 0.000 0.449 70 F N 1.541 121.414 119.950 -0.130 0.000 2.536 70 F HA 0.651 5.185 4.527 0.011 0.000 0.322 70 F C -0.674 175.182 175.800 0.094 0.000 1.144 70 F CA -0.809 57.220 58.000 0.048 0.000 0.924 70 F CB 2.046 41.107 39.000 0.102 0.000 1.181 70 F HN 0.546 nan 8.300 nan 0.000 0.438 71 G N 6.875 115.481 108.800 -0.323 0.000 2.590 71 G HA2 0.689 4.656 3.960 0.012 0.000 0.310 71 G HA3 0.689 4.656 3.960 0.012 0.000 0.310 71 G C -2.044 172.632 174.900 -0.373 0.000 1.347 71 G CA -0.710 44.276 45.100 -0.190 0.000 0.963 71 G HN 0.840 nan 8.290 nan 0.000 0.494 72 I N 1.254 121.635 120.570 -0.316 0.000 2.908 72 I HA 0.464 4.642 4.170 0.012 0.000 0.300 72 I C -1.096 174.993 176.117 -0.046 0.000 1.385 72 I CA -1.215 59.965 61.300 -0.201 0.000 1.004 72 I CB 2.463 40.254 38.000 -0.349 0.000 1.309 72 I HN 0.356 nan 8.210 nan 0.000 0.449 73 I N 6.546 127.110 120.570 -0.010 0.000 2.342 73 I HA 0.279 4.456 4.170 0.012 0.000 0.291 73 I C -0.376 175.764 176.117 0.038 0.000 1.010 73 I CA -0.583 60.730 61.300 0.023 0.000 1.308 73 I CB 1.070 39.082 38.000 0.021 0.000 1.400 73 I HN 0.314 nan 8.210 nan 0.000 0.488 74 L N 7.037 128.297 121.223 0.061 0.000 2.410 74 L HA 0.205 4.552 4.340 0.012 0.000 0.273 74 L C 1.228 178.132 176.870 0.057 0.000 1.144 74 L CA -0.231 54.651 54.840 0.071 0.000 0.863 74 L CB 0.392 42.506 42.059 0.091 0.000 1.140 74 L HN 0.595 nan 8.230 nan 0.000 0.463 75 R N 1.592 122.126 120.500 0.056 0.000 2.362 75 R HA 0.208 4.555 4.340 0.012 0.000 0.227 75 R C -0.292 176.041 176.300 0.055 0.000 0.905 75 R CA 0.144 56.278 56.100 0.057 0.000 1.067 75 R CB 0.570 30.909 30.300 0.064 0.000 1.078 75 R HN 0.613 nan 8.270 nan 0.000 0.516 76 Q N 0.184 120.017 119.800 0.055 0.000 2.416 76 Q HA 0.259 4.606 4.340 0.012 0.000 0.281 76 Q C -1.129 174.899 176.000 0.047 0.000 1.067 76 Q CA -0.806 55.029 55.803 0.052 0.000 0.809 76 Q CB 2.007 30.781 28.738 0.060 0.000 1.418 76 Q HN -0.100 nan 8.270 nan 0.000 0.411 77 D N 1.484 121.907 120.400 0.039 0.000 2.424 77 D HA 0.287 4.934 4.640 0.012 0.000 0.244 77 D C -0.213 176.105 176.300 0.030 0.000 1.134 77 D CA 0.393 54.411 54.000 0.030 0.000 0.881 77 D CB 0.679 41.493 40.800 0.023 0.000 1.191 77 D HN 0.292 nan 8.370 nan 0.000 0.445 78 I N 2.340 122.921 120.570 0.018 0.000 2.411 78 I HA 0.243 4.421 4.170 0.012 0.000 0.284 78 I C 1.406 177.510 176.117 -0.020 0.000 1.012 78 I CA -0.519 60.785 61.300 0.005 0.000 1.119 78 I CB 1.927 39.933 38.000 0.010 0.000 1.261 78 I HN 0.259 nan 8.210 nan 0.000 0.448 79 R N 4.667 125.158 120.500 -0.016 0.000 2.087 79 R HA 0.231 4.578 4.340 0.012 0.000 0.216 79 R C 0.159 176.414 176.300 -0.074 0.000 1.114 79 R CA 0.783 56.864 56.100 -0.032 0.000 1.002 79 R CB 0.553 30.849 30.300 -0.005 0.000 0.903 79 R HN 0.329 nan 8.270 nan 0.000 0.445 80 K N 0.731 121.082 120.400 -0.082 0.000 2.385 80 K HA 0.350 4.678 4.320 0.012 0.000 0.248 80 K C -1.564 174.810 176.600 -0.376 0.000 0.955 80 K CA -0.914 55.224 56.287 -0.248 0.000 0.816 80 K CB 2.167 34.569 32.500 -0.163 0.000 1.250 80 K HN 0.027 nan 8.250 nan 0.000 0.434 81 L N 1.823 122.607 121.223 -0.730 0.000 2.422 81 L HA 0.630 4.977 4.340 0.012 0.000 0.264 81 L C -1.766 174.459 176.870 -1.074 0.000 0.984 81 L CA -0.424 54.028 54.840 -0.646 0.000 0.819 81 L CB 1.314 43.149 42.059 -0.374 0.000 1.330 81 L HN 0.518 nan 8.230 nan 0.000 0.410 82 F N 4.423 124.064 119.950 -0.516 0.000 2.588 82 F HA 0.669 5.202 4.527 0.010 0.000 0.310 82 F C -0.916 174.470 175.800 -0.691 0.000 1.082 82 F CA -0.755 56.862 58.000 -0.638 0.000 0.929 82 F CB 1.988 40.468 39.000 -0.867 0.000 1.254 82 F HN 0.310 nan 8.300 nan 0.000 0.455 83 L N 2.470 123.570 121.223 -0.205 0.000 2.333 83 L HA 0.648 4.995 4.340 0.012 0.000 0.280 83 L C -1.324 175.568 176.870 0.036 0.000 1.004 83 L CA -0.206 54.568 54.840 -0.110 0.000 0.820 83 L CB 1.160 43.192 42.059 -0.046 0.000 1.247 83 L HN 0.435 nan 8.230 nan 0.000 0.416 84 D N 5.206 125.690 120.400 0.139 0.000 2.192 84 D HA 0.588 5.235 4.640 0.012 0.000 0.246 84 D C -0.682 175.728 176.300 0.183 0.000 1.042 84 D CA 0.328 54.447 54.000 0.199 0.000 0.847 84 D CB 1.992 42.955 40.800 0.272 0.000 1.186 84 D HN 0.434 nan 8.370 nan 0.000 0.461 85 I N 1.244 121.958 120.570 0.240 0.000 2.466 85 I HA 0.276 4.453 4.170 0.012 0.000 0.289 85 I C -0.316 175.899 176.117 0.164 0.000 1.026 85 I CA -0.517 60.892 61.300 0.182 0.000 1.078 85 I CB 2.186 40.276 38.000 0.150 0.000 1.249 85 I HN 0.037 nan 8.210 nan 0.000 0.429 86 T N 6.550 121.172 114.554 0.114 0.000 2.792 86 T HA 0.440 4.797 4.350 0.012 0.000 0.280 86 T C -0.637 174.111 174.700 0.081 0.000 0.990 86 T CA -0.413 61.744 62.100 0.096 0.000 0.960 86 T CB 1.649 70.567 68.868 0.083 0.000 0.939 86 T HN 0.252 nan 8.240 nan 0.000 0.439 87 L N 4.885 126.152 121.223 0.075 0.000 2.265 87 L HA 0.577 4.924 4.340 0.012 0.000 0.288 87 L C -0.628 176.289 176.870 0.078 0.000 1.058 87 L CA -0.168 54.719 54.840 0.078 0.000 0.809 87 L CB 0.379 42.482 42.059 0.073 0.000 1.179 87 L HN 0.506 nan 8.230 nan 0.000 0.429 88 M N 5.059 124.708 119.600 0.082 0.000 2.404 88 M HA 0.678 5.165 4.480 0.012 0.000 0.338 88 M C -0.404 175.933 176.300 0.062 0.000 1.150 88 M CA -0.543 54.796 55.300 0.066 0.000 1.016 88 M CB 1.360 33.997 32.600 0.061 0.000 1.672 88 M HN 0.724 nan 8.290 nan 0.000 0.448 89 A N 2.957 125.805 122.820 0.046 0.000 2.414 89 A HA 0.610 4.938 4.320 0.012 0.000 0.286 89 A C -0.150 177.448 177.584 0.024 0.000 1.073 89 A CA -0.673 51.385 52.037 0.034 0.000 0.727 89 A CB 0.635 19.657 19.000 0.035 0.000 1.215 89 A HN 0.876 nan 8.150 nan 0.000 0.430 90 K N 1.520 121.930 120.400 0.017 0.000 3.125 90 K HA -0.195 4.132 4.320 0.012 0.000 0.268 90 K C 1.030 177.639 176.600 0.017 0.000 1.078 90 K CA 1.229 57.524 56.287 0.013 0.000 0.775 90 K CB -1.693 30.813 32.500 0.010 0.000 1.253 90 K HN 2.454 nan 8.250 nan 0.000 0.486 91 G N -1.144 107.669 108.800 0.021 0.000 2.189 91 G HA2 -0.354 3.614 3.960 0.012 0.000 0.267 91 G HA3 -0.354 3.614 3.960 0.012 0.000 0.267 91 G C 0.033 174.947 174.900 0.024 0.000 0.975 91 G CA 0.511 45.624 45.100 0.023 0.000 0.644 91 G HN 0.417 nan 8.290 nan 0.000 0.537 92 S N 0.089 115.804 115.700 0.025 0.000 2.501 92 S HA 0.700 5.177 4.470 0.012 0.000 0.301 92 S C 0.376 174.996 174.600 0.033 0.000 1.096 92 S CA 0.119 58.334 58.200 0.026 0.000 1.063 92 S CB 1.727 64.939 63.200 0.022 0.000 1.042 92 S HN 1.205 nan 8.310 nan 0.000 0.494 93 S N 1.867 117.587 115.700 0.033 0.000 2.549 93 S HA 0.323 4.800 4.470 0.012 0.000 0.279 93 S C 0.920 175.543 174.600 0.039 0.000 1.321 93 S CA -0.631 57.593 58.200 0.040 0.000 1.054 93 S CB -0.046 63.178 63.200 0.039 0.000 0.899 93 S HN 0.762 nan 8.310 nan 0.000 0.497 94 I N -0.467 120.131 120.570 0.047 0.000 4.323 94 I HA 0.528 4.706 4.170 0.012 0.000 0.328 94 I C -0.113 176.033 176.117 0.048 0.000 1.310 94 I CA -0.267 61.060 61.300 0.044 0.000 1.186 94 I CB 0.281 38.309 38.000 0.047 0.000 1.130 94 I HN 0.515 nan 8.210 nan 0.000 0.411 95 L N 2.300 123.557 121.223 0.056 0.000 2.516 95 L HA 0.576 4.923 4.340 0.012 0.000 0.267 95 L C -1.901 175.019 176.870 0.082 0.000 0.957 95 L CA -0.394 54.485 54.840 0.065 0.000 0.860 95 L CB 1.708 43.803 42.059 0.060 0.000 1.265 95 L HN 0.046 nan 8.230 nan 0.000 0.403 96 N N 4.098 122.850 118.700 0.087 0.000 2.446 96 N HA 0.313 5.060 4.740 0.012 0.000 0.265 96 N C -1.616 173.981 175.510 0.144 0.000 0.975 96 N CA -0.188 52.922 53.050 0.100 0.000 0.928 96 N CB 1.644 40.167 38.487 0.059 0.000 1.160 96 N HN 0.498 nan 8.380 nan 0.000 0.495 97 Y N 0.786 121.108 120.300 0.037 0.000 2.446 97 Y HA 0.617 5.175 4.550 0.012 0.000 0.338 97 Y C -0.444 175.497 175.900 0.068 0.000 1.055 97 Y CA -0.500 57.626 58.100 0.043 0.000 1.101 97 Y CB 1.570 40.045 38.460 0.025 0.000 1.221 97 Y HN 0.379 nan 8.280 nan 0.000 0.460 98 S N 4.615 119.911 115.700 -0.674 0.000 2.546 98 S HA 0.565 5.043 4.470 0.012 0.000 0.274 98 S C -2.408 171.854 174.600 -0.564 0.000 1.121 98 S CA -0.450 57.489 58.200 -0.434 0.000 0.887 98 S CB 1.007 64.128 63.200 -0.131 0.000 1.094 98 S HN 0.645 nan 8.310 nan 0.000 0.474 99 Y N 4.202 124.288 120.300 -0.357 0.000 2.396 99 Y HA 0.564 5.121 4.550 0.012 0.000 0.332 99 Y C -2.710 173.146 175.900 -0.074 0.000 1.034 99 Y CA -1.758 56.220 58.100 -0.204 0.000 1.057 99 Y CB 2.155 40.557 38.460 -0.096 0.000 1.220 99 Y HN 0.456 nan 8.280 nan 0.000 0.440 100 P HA 0.240 nan 4.420 nan 0.000 0.286 100 P C -0.077 176.866 177.300 -0.595 0.000 1.269 100 P CA -0.050 62.809 63.100 -0.402 0.000 0.787 100 P CB 1.795 33.353 31.700 -0.236 0.000 0.920 101 L N 1.399 122.335 121.223 -0.479 0.000 2.529 101 L HA 0.149 4.496 4.340 0.012 0.000 0.223 101 L C 0.914 177.627 176.870 -0.262 0.000 1.113 101 L CA 0.538 55.211 54.840 -0.278 0.000 0.861 101 L CB 0.073 41.994 42.059 -0.230 0.000 1.012 101 L HN 0.384 nan 8.230 nan 0.000 0.461 110 S N 3.964 119.115 115.700 -0.914 0.000 2.564 110 S HA 0.580 5.057 4.470 0.012 0.000 0.274 110 S C -0.381 173.670 174.600 -0.916 0.000 1.124 110 S CA -0.442 57.378 58.200 -0.633 0.000 0.869 110 S CB 1.137 64.148 63.200 -0.317 0.000 1.105 110 S HN 0.566 nan 8.310 nan 0.000 0.472 111 F N 1.120 120.801 119.950 -0.448 0.000 2.789 111 F HA 0.295 4.828 4.527 0.010 0.000 0.300 111 F C 1.182 176.842 175.800 -0.234 0.000 1.132 111 F CA -0.004 57.821 58.000 -0.292 0.000 1.404 111 F CB 0.273 39.185 39.000 -0.148 0.000 1.114 111 F HN 0.401 nan 8.300 nan 0.000 0.584 112 c N 0.367 118.903 118.600 -0.107 0.000 2.466 112 c HA 0.564 5.141 4.570 0.012 0.000 0.379 112 c C 1.592 175.604 174.090 -0.130 0.000 1.251 112 c CA 0.183 56.447 56.329 -0.110 0.000 2.263 112 c CB 0.337 42.767 42.510 -0.133 0.000 2.511 112 c HN 0.805 nan 8.230 nan 0.000 0.573 113 G N 2.294 111.040 108.800 -0.090 0.000 2.195 113 G HA2 -0.178 3.790 3.960 0.012 0.000 0.246 113 G HA3 -0.178 3.790 3.960 0.012 0.000 0.246 113 G C 0.098 174.957 174.900 -0.069 0.000 0.984 113 G CA -0.179 44.872 45.100 -0.080 0.000 0.633 113 G HN 0.764 nan 8.290 nan 0.000 0.525 114 R N 0.110 120.570 120.500 -0.065 0.000 2.532 114 R HA 0.710 5.057 4.340 0.012 0.000 0.272 114 R C 0.178 176.474 176.300 -0.007 0.000 1.032 114 R CA -0.675 55.399 56.100 -0.043 0.000 1.089 114 R CB 0.754 31.025 30.300 -0.048 0.000 1.098 114 R HN 0.082 nan 8.270 nan 0.000 0.526 115 R N 1.347 121.849 120.500 0.003 0.000 2.787 115 R HA 0.227 4.574 4.340 0.012 0.000 0.271 115 R C -0.322 175.995 176.300 0.028 0.000 0.993 115 R CA -1.099 55.010 56.100 0.014 0.000 0.993 115 R CB 1.225 31.530 30.300 0.008 0.000 1.155 115 R HN 0.509 nan 8.270 nan 0.000 0.486 116 K N 0.243 120.662 120.400 0.031 0.000 2.543 116 K HA -0.074 4.253 4.320 0.012 0.000 0.279 116 K C 0.741 177.361 176.600 0.034 0.000 1.001 116 K CA 1.771 58.080 56.287 0.037 0.000 1.088 116 K CB 0.016 32.537 32.500 0.035 0.000 0.863 116 K HN 0.794 nan 8.250 nan 0.000 0.488 117 G N 2.757 111.580 108.800 0.039 0.000 2.254 117 G HA2 -0.244 3.723 3.960 0.012 0.000 0.225 117 G HA3 -0.244 3.723 3.960 0.012 0.000 0.225 117 G C -0.339 174.581 174.900 0.035 0.000 1.003 117 G CA 0.045 45.166 45.100 0.035 0.000 0.622 117 G HN 0.685 nan 8.290 nan 0.000 0.507 118 E N 1.048 121.270 120.200 0.038 0.000 2.392 118 E HA 0.376 4.733 4.350 0.012 0.000 0.264 118 E C 0.074 176.704 176.600 0.050 0.000 1.024 118 E CA 0.335 56.758 56.400 0.039 0.000 0.903 118 E CB 0.315 30.036 29.700 0.036 0.000 0.963 118 E HN 0.541 nan 8.360 nan 0.000 0.432 119 Q N 2.569 122.396 119.800 0.046 0.000 2.372 119 Q HA 0.375 4.722 4.340 0.012 0.000 0.259 119 Q C -0.590 175.452 176.000 0.070 0.000 0.993 119 Q CA -0.349 55.483 55.803 0.048 0.000 0.854 119 Q CB 1.229 29.986 28.738 0.031 0.000 1.231 119 Q HN 0.298 nan 8.270 nan 0.000 0.462 120 I N 2.285 122.912 120.570 0.094 0.000 2.530 120 I HA 0.353 4.531 4.170 0.012 0.000 0.297 120 I C -0.959 175.256 176.117 0.163 0.000 1.011 120 I CA -1.023 60.358 61.300 0.134 0.000 1.107 120 I CB 1.331 39.432 38.000 0.168 0.000 1.285 120 I HN 0.626 nan 8.210 nan 0.000 0.436 121 Y N 6.664 126.970 120.300 0.011 0.000 2.327 121 Y HA 0.393 4.950 4.550 0.011 0.000 0.325 121 Y C -1.547 174.339 175.900 -0.024 0.000 0.999 121 Y CA -0.976 57.119 58.100 -0.007 0.000 1.195 121 Y CB 1.239 39.674 38.460 -0.041 0.000 1.132 121 Y HN 0.487 nan 8.280 nan 0.000 0.455 122 Y N 5.573 125.601 120.300 -0.453 0.000 2.342 122 Y HA 0.757 5.315 4.550 0.012 0.000 0.338 122 Y C -1.074 174.501 175.900 -0.541 0.000 0.965 122 Y CA -0.905 56.917 58.100 -0.464 0.000 1.159 122 Y CB 1.037 39.457 38.460 -0.066 0.000 1.157 122 Y HN 0.748 nan 8.280 nan 0.000 0.486 123 A N 5.056 127.258 122.820 -1.031 0.000 2.360 123 A HA 0.836 5.163 4.320 0.012 0.000 0.309 123 A C -0.168 176.908 177.584 -0.846 0.000 1.311 123 A CA 0.219 51.798 52.037 -0.763 0.000 0.805 123 A CB -0.035 18.717 19.000 -0.413 0.000 1.144 123 A HN 1.171 nan 8.150 nan 0.000 0.486 124 G N 1.903 110.197 108.800 -0.845 0.000 2.488 124 G HA2 0.707 4.674 3.960 0.012 0.000 0.301 124 G HA3 0.707 4.674 3.960 0.012 0.000 0.301 124 G C -3.530 171.293 174.900 -0.129 0.000 1.339 124 G CA -0.778 43.968 45.100 -0.591 0.000 0.803 124 G HN 0.391 nan 8.290 nan 0.000 0.482 125 P HA 0.490 nan 4.420 nan 0.000 0.276 125 P C -0.000 177.402 177.300 0.170 0.000 1.244 125 P CA -0.298 62.852 63.100 0.084 0.000 0.801 125 P CB 1.696 33.427 31.700 0.051 0.000 1.006 126 V N -1.504 118.456 119.914 0.077 0.000 3.019 126 V HA 0.531 4.659 4.120 0.012 0.000 0.317 126 V C 0.710 176.788 176.094 -0.028 0.000 1.094 126 V CA -0.828 61.487 62.300 0.024 0.000 1.000 126 V CB 1.431 33.235 31.823 -0.032 0.000 1.060 126 V HN 0.320 nan 8.190 nan 0.000 0.443 127 N N 2.702 121.353 118.700 -0.082 0.000 2.375 127 N HA 0.060 4.807 4.740 0.012 0.000 0.220 127 N C 0.176 175.589 175.510 -0.162 0.000 1.170 127 N CA -0.056 52.933 53.050 -0.102 0.000 0.833 127 N CB -0.649 37.780 38.487 -0.097 0.000 1.069 127 N HN 0.946 nan 8.380 nan 0.000 0.479 128 N N 0.811 119.423 118.700 -0.148 0.000 2.508 128 N HA 0.148 4.895 4.740 0.012 0.000 0.264 128 N C -2.695 172.749 175.510 -0.111 0.000 1.216 128 N CA -0.808 52.146 53.050 -0.159 0.000 0.943 128 N CB 0.903 39.300 38.487 -0.150 0.000 1.113 128 N HN 0.035 nan 8.380 nan 0.000 0.447 129 P HA 0.165 nan 4.420 nan 0.000 0.276 129 P C 0.349 177.603 177.300 -0.075 0.000 1.252 129 P CA -0.318 62.737 63.100 -0.076 0.000 0.802 129 P CB 0.389 32.048 31.700 -0.068 0.000 1.035 130 G N 0.884 109.651 108.800 -0.055 0.000 2.432 130 G HA2 0.424 4.391 3.960 0.012 0.000 0.239 130 G HA3 0.424 4.391 3.960 0.012 0.000 0.239 130 G C -0.688 174.176 174.900 -0.061 0.000 1.291 130 G CA -0.196 44.873 45.100 -0.051 0.000 0.863 130 G HN 0.413 nan 8.290 nan 0.000 0.560 131 L N 0.977 122.161 121.223 -0.065 0.000 2.424 131 L HA 0.444 4.791 4.340 0.012 0.000 0.258 131 L C -1.222 175.612 176.870 -0.059 0.000 0.995 131 L CA -0.999 53.796 54.840 -0.074 0.000 0.821 131 L CB 2.836 44.831 42.059 -0.108 0.000 1.383 131 L HN 0.427 nan 8.230 nan 0.000 0.410 132 D N 1.119 121.486 120.400 -0.055 0.000 2.471 132 D HA 0.379 5.026 4.640 0.012 0.000 0.245 132 D C -1.132 175.140 176.300 -0.046 0.000 1.116 132 D CA -0.233 53.744 54.000 -0.038 0.000 0.853 132 D CB 1.962 42.749 40.800 -0.022 0.000 1.123 132 D HN 0.068 nan 8.370 nan 0.000 0.540 133 V N 6.099 125.985 119.914 -0.046 0.000 2.389 133 V HA 0.314 4.441 4.120 0.012 0.000 0.264 133 V C -1.816 174.298 176.094 0.033 0.000 1.049 133 V CA -1.321 60.943 62.300 -0.060 0.000 0.932 133 V CB 0.821 32.595 31.823 -0.081 0.000 1.011 133 V HN 0.498 nan 8.190 nan 0.000 0.475 134 P HA 0.074 nan 4.420 nan 0.000 0.269 134 P C -0.132 177.278 177.300 0.184 0.000 1.215 134 P CA -0.311 62.860 63.100 0.117 0.000 0.780 134 P CB 0.422 32.197 31.700 0.125 0.000 0.898 135 Q N 0.953 120.817 119.800 0.107 0.000 2.304 135 Q HA 0.320 4.668 4.340 0.012 0.000 0.301 135 Q C 0.292 176.318 176.000 0.044 0.000 1.063 135 Q CA 1.131 56.980 55.803 0.078 0.000 0.947 135 Q CB -0.298 28.461 28.738 0.035 0.000 1.201 135 Q HN 0.751 nan 8.270 nan 0.000 0.389 136 G N 2.688 111.480 108.800 -0.013 0.000 2.369 136 G HA2 -0.003 3.964 3.960 0.012 0.000 0.293 136 G HA3 -0.003 3.964 3.960 0.012 0.000 0.293 136 G C -1.925 172.786 174.900 -0.316 0.000 1.301 136 G CA -0.606 44.362 45.100 -0.220 0.000 0.913 136 G HN 0.640 nan 8.290 nan 0.000 0.540 137 E N -0.618 119.285 120.200 -0.495 0.000 2.210 137 E HA 0.696 5.053 4.350 0.012 0.000 0.266 137 E C -1.616 174.680 176.600 -0.507 0.000 0.883 137 E CA -0.855 55.352 56.400 -0.323 0.000 0.761 137 E CB 1.471 31.083 29.700 -0.147 0.000 1.156 137 E HN 0.473 nan 8.360 nan 0.000 0.412 138 Y N 1.954 122.264 120.300 0.016 0.000 2.391 138 Y HA 0.277 4.834 4.550 0.012 0.000 0.341 138 Y C -0.264 175.652 175.900 0.026 0.000 0.965 138 Y CA -1.099 57.012 58.100 0.017 0.000 1.067 138 Y CB 1.949 40.416 38.460 0.012 0.000 1.199 138 Y HN 0.350 nan 8.280 nan 0.000 0.450 139 Q N 4.373 124.268 119.800 0.159 0.000 2.314 139 Q HA 0.545 4.892 4.340 0.012 0.000 0.259 139 Q C -1.026 175.046 176.000 0.120 0.000 0.951 139 Q CA -0.408 55.465 55.803 0.117 0.000 0.909 139 Q CB 2.339 31.124 28.738 0.077 0.000 1.236 139 Q HN 0.710 nan 8.270 nan 0.000 0.444 140 L N 2.388 123.679 121.223 0.113 0.000 2.333 140 L HA 0.564 4.911 4.340 0.012 0.000 0.269 140 L C -0.641 176.291 176.870 0.103 0.000 1.010 140 L CA -1.239 53.660 54.840 0.098 0.000 0.818 140 L CB 1.655 43.762 42.059 0.080 0.000 1.306 140 L HN 0.358 nan 8.230 nan 0.000 0.430 141 L N 2.778 124.059 121.223 0.097 0.000 2.313 141 L HA 0.614 4.961 4.340 0.012 0.000 0.283 141 L C -1.230 175.703 176.870 0.106 0.000 1.013 141 L CA -0.118 54.786 54.840 0.106 0.000 0.816 141 L CB 1.430 43.546 42.059 0.095 0.000 1.236 141 L HN 0.368 nan 8.230 nan 0.000 0.419 142 L N 4.834 126.125 121.223 0.114 0.000 2.329 142 L HA 0.631 4.979 4.340 0.012 0.000 0.279 142 L C -0.540 176.386 176.870 0.093 0.000 1.014 142 L CA -0.125 54.767 54.840 0.088 0.000 0.814 142 L CB 1.925 44.015 42.059 0.052 0.000 1.257 142 L HN 0.605 nan 8.230 nan 0.000 0.424 143 E N 3.691 123.947 120.200 0.093 0.000 2.275 143 E HA 0.565 4.923 4.350 0.012 0.000 0.270 143 E C -1.436 175.214 176.600 0.083 0.000 0.882 143 E CA -0.590 55.886 56.400 0.126 0.000 0.758 143 E CB 2.502 32.330 29.700 0.214 0.000 1.195 143 E HN 0.352 nan 8.360 nan 0.000 0.419 144 L N 3.800 125.020 121.223 -0.005 0.000 2.307 144 L HA 0.587 4.934 4.340 0.012 0.000 0.284 144 L C -0.989 175.903 176.870 0.038 0.000 1.023 144 L CA -0.911 53.855 54.840 -0.123 0.000 0.810 144 L CB 0.380 42.286 42.059 -0.254 0.000 1.231 144 L HN 0.612 nan 8.230 nan 0.000 0.423 145 Y N 0.925 121.240 120.300 0.025 0.000 2.625 145 Y HA 0.582 5.138 4.550 0.010 0.000 0.338 145 Y C -0.547 175.444 175.900 0.151 0.000 1.123 145 Y CA -1.593 56.547 58.100 0.067 0.000 1.046 145 Y CB 0.748 39.245 38.460 0.063 0.000 1.299 145 Y HN 0.597 nan 8.280 nan 0.000 0.464 146 N N 0.096 118.978 118.700 0.303 0.000 2.514 146 N HA 0.159 4.906 4.740 0.012 0.000 0.299 146 N C 0.314 176.086 175.510 0.436 0.000 1.292 146 N CA 0.002 53.203 53.050 0.251 0.000 0.963 146 N CB 0.147 38.713 38.487 0.131 0.000 1.124 146 N HN 0.764 nan 8.380 nan 0.000 0.580 147 E N -0.846 119.555 120.200 0.335 0.000 2.209 147 E HA -0.143 4.215 4.350 0.012 0.000 0.196 147 E C 0.317 177.013 176.600 0.159 0.000 0.993 147 E CA 1.500 58.086 56.400 0.311 0.000 0.819 147 E CB -0.701 29.115 29.700 0.193 0.000 0.745 147 E HN 0.672 nan 8.360 nan 0.000 0.477 148 N N 0.506 119.286 118.700 0.133 0.000 2.276 148 N HA 0.170 4.918 4.740 0.012 0.000 0.212 148 N C -0.397 175.134 175.510 0.036 0.000 1.127 148 N CA -0.168 52.920 53.050 0.063 0.000 0.834 148 N CB 0.197 38.714 38.487 0.051 0.000 1.014 148 N HN -0.031 nan 8.380 nan 0.000 0.491 149 R N 0.326 120.872 120.500 0.077 0.000 3.502 149 R HA -0.226 4.121 4.340 0.012 0.000 0.266 149 R C -0.913 175.395 176.300 0.013 0.000 1.077 149 R CA 0.295 56.370 56.100 -0.042 0.000 0.718 149 R CB -1.519 28.593 30.300 -0.313 0.000 1.120 149 R HN 0.317 nan 8.270 nan 0.000 0.457 150 A N 0.458 123.340 122.820 0.103 0.000 2.363 150 A HA 0.372 4.699 4.320 0.012 0.000 0.270 150 A C 0.319 177.983 177.584 0.133 0.000 1.121 150 A CA -0.047 52.043 52.037 0.089 0.000 0.800 150 A CB 0.717 19.764 19.000 0.079 0.000 1.052 150 A HN 0.273 nan 8.150 nan 0.000 0.493 151 T N 2.704 117.321 114.554 0.104 0.000 2.799 151 T HA 0.261 4.618 4.350 0.012 0.000 0.296 151 T C 1.326 176.085 174.700 0.098 0.000 0.947 151 T CA -0.225 61.946 62.100 0.118 0.000 1.141 151 T CB 0.864 69.791 68.868 0.098 0.000 0.891 151 T HN 0.396 nan 8.240 nan 0.000 0.533 152 V N 2.115 122.080 119.914 0.084 0.000 2.672 152 V HA 0.448 4.575 4.120 0.012 0.000 0.242 152 V C 0.933 177.029 176.094 0.003 0.000 1.059 152 V CA 0.933 63.252 62.300 0.033 0.000 1.081 152 V CB -0.068 31.746 31.823 -0.014 0.000 0.752 152 V HN 1.005 nan 8.190 nan 0.000 0.472 153 A N -1.474 121.333 122.820 -0.023 0.000 2.594 153 A HA 0.708 5.035 4.320 0.012 0.000 0.295 153 A C -1.564 176.035 177.584 0.025 0.000 1.071 153 A CA -0.268 51.729 52.037 -0.066 0.000 0.685 153 A CB 1.864 20.628 19.000 -0.392 0.000 1.285 153 A HN 0.245 nan 8.150 nan 0.000 0.405 154 c N 1.251 119.944 118.600 0.154 0.000 2.701 154 c HA 0.915 5.493 4.570 0.012 0.000 0.336 154 c C -0.409 173.886 174.090 0.343 0.000 1.123 154 c CA 0.630 57.079 56.329 0.200 0.000 1.326 154 c CB 0.343 42.964 42.510 0.185 0.000 1.833 154 c HN 2.091 nan 8.230 nan 0.000 0.473 155 A N 5.054 128.058 122.820 0.307 0.000 2.520 155 A HA 0.777 5.105 4.320 0.012 0.000 0.298 155 A C -1.340 176.396 177.584 0.253 0.000 1.051 155 A CA -0.472 51.783 52.037 0.363 0.000 0.690 155 A CB 1.140 20.460 19.000 0.532 0.000 1.281 155 A HN 0.843 nan 8.150 nan 0.000 0.402 156 N N 0.784 119.623 118.700 0.232 0.000 2.434 156 N HA 0.642 5.389 4.740 0.012 0.000 0.272 156 N C -0.340 175.291 175.510 0.201 0.000 1.040 156 N CA 0.320 53.477 53.050 0.178 0.000 0.956 156 N CB 1.667 40.236 38.487 0.138 0.000 1.108 156 N HN 0.913 nan 8.380 nan 0.000 0.481 157 A N 1.442 124.367 122.820 0.175 0.000 2.365 157 A HA 0.718 5.045 4.320 0.012 0.000 0.318 157 A C -0.473 177.193 177.584 0.137 0.000 1.091 157 A CA -0.603 51.544 52.037 0.182 0.000 0.763 157 A CB 0.929 20.042 19.000 0.188 0.000 1.248 157 A HN 0.468 nan 8.150 nan 0.000 0.442 158 T N 1.593 116.223 114.554 0.126 0.000 2.770 158 T HA 0.528 4.886 4.350 0.012 0.000 0.283 158 T C -0.611 174.161 174.700 0.121 0.000 0.988 158 T CA -0.285 61.880 62.100 0.109 0.000 0.957 158 T CB 1.084 69.996 68.868 0.074 0.000 0.930 158 T HN 0.452 nan 8.240 nan 0.000 0.443 159 V N 4.005 124.011 119.914 0.153 0.000 2.384 159 V HA 0.512 4.639 4.120 0.012 0.000 0.287 159 V C 0.097 176.319 176.094 0.213 0.000 1.020 159 V CA -0.653 61.748 62.300 0.168 0.000 0.850 159 V CB 1.741 33.655 31.823 0.152 0.000 0.987 159 V HN 0.973 nan 8.190 nan 0.000 0.436 160 T N 3.266 117.907 114.554 0.145 0.000 2.809 160 T HA 0.378 4.735 4.350 0.012 0.000 0.284 160 T C -0.203 174.568 174.700 0.118 0.000 0.992 160 T CA -0.350 61.819 62.100 0.116 0.000 0.957 160 T CB 1.476 70.379 68.868 0.058 0.000 0.942 160 T HN 0.618 nan 8.240 nan 0.000 0.439 161 S N 2.856 118.644 115.700 0.147 0.000 2.433 161 S HA 0.745 5.222 4.470 0.012 0.000 0.310 161 S C -0.052 174.592 174.600 0.073 0.000 1.097 161 S CA -0.543 57.729 58.200 0.120 0.000 1.103 161 S CB 0.258 63.566 63.200 0.181 0.000 0.992 161 S HN 0.860 nan 8.310 nan 0.000 0.469 162 S N 0.000 115.730 115.700 0.049 0.000 2.498 162 S HA 0.000 4.477 4.470 0.012 0.000 0.327 162 S CA 0.000 58.219 58.200 0.031 0.000 1.107 162 S CB 0.000 63.214 63.200 0.023 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517