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 3lzp_1_B DATA FIRST_RESID 2 DATA SEQUENCE GEVPIGDPKE LNGMEIAAVY LQPIEMEPRG IDLAASLADI HLEADIHALK DATA SEQUENCE NNPNGFPEGF WMPYLTIAYE LKNTDTGAIK RGTLMPMVAD DGPHYGANIA DATA SEQUENCE MEKDKKGGFG VGNYELTFYI SNPEKQGFGR HVDEETGVGK WFEPFKVDYK DATA SEQUENCE FKYTGTPK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.839 174.900 -0.101 0.000 0.946 2 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 3 E N -0.504 119.623 120.200 -0.122 0.000 2.179 3 E HA 0.576 4.925 4.350 -0.002 0.000 0.275 3 E C -0.893 175.559 176.600 -0.247 0.000 0.945 3 E CA -0.630 55.661 56.400 -0.180 0.000 0.792 3 E CB 2.847 32.462 29.700 -0.141 0.000 1.125 3 E HN 0.250 nan 8.360 nan 0.000 0.397 4 V N 4.509 124.160 119.914 -0.439 0.000 2.394 4 V HA 0.303 4.422 4.120 -0.002 0.000 0.282 4 V C -2.173 173.694 176.094 -0.377 0.000 1.031 4 V CA -2.095 59.908 62.300 -0.496 0.000 0.881 4 V CB 1.134 32.373 31.823 -0.973 0.000 0.982 4 V HN 0.593 nan 8.190 nan 0.000 0.451 5 P HA 0.325 nan 4.420 nan 0.000 0.275 5 P C -0.626 176.595 177.300 -0.131 0.000 1.227 5 P CA -0.051 62.964 63.100 -0.141 0.000 0.781 5 P CB 0.708 32.369 31.700 -0.064 0.000 0.906 6 I N 2.246 122.687 120.570 -0.215 0.000 2.371 6 I HA 0.368 4.537 4.170 -0.002 0.000 0.282 6 I C 1.209 177.263 176.117 -0.104 0.000 1.031 6 I CA -0.027 61.076 61.300 -0.329 0.000 1.180 6 I CB 0.345 37.902 38.000 -0.738 0.000 1.336 6 I HN 0.622 nan 8.210 nan 0.000 0.467 7 G N 6.415 115.284 108.800 0.114 0.000 2.575 7 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.267 7 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.267 7 G C -0.537 174.469 174.900 0.176 0.000 1.264 7 G CA -0.410 44.816 45.100 0.210 0.000 0.935 7 G HN 0.554 nan 8.290 nan 0.000 0.568 8 D N 1.949 122.483 120.400 0.223 0.000 2.350 8 D HA 0.570 5.209 4.640 -0.002 0.000 0.245 8 D C -1.998 174.442 176.300 0.233 0.000 1.036 8 D CA -0.729 53.367 54.000 0.161 0.000 0.848 8 D CB 1.975 42.832 40.800 0.095 0.000 1.307 8 D HN 0.312 nan 8.370 nan 0.000 0.469 9 P HA 0.142 nan 4.420 nan 0.000 0.274 9 P C -0.635 176.749 177.300 0.140 0.000 1.237 9 P CA -0.500 62.734 63.100 0.223 0.000 0.793 9 P CB 1.126 32.915 31.700 0.147 0.000 0.977 10 K N 1.550 122.033 120.400 0.139 0.000 2.259 10 K HA 0.422 4.741 4.320 -0.002 0.000 0.252 10 K C -0.130 176.502 176.600 0.053 0.000 0.936 10 K CA -0.599 55.716 56.287 0.047 0.000 0.810 10 K CB 1.819 34.312 32.500 -0.012 0.000 1.143 10 K HN 0.447 nan 8.250 nan 0.000 0.427 11 E N 2.942 123.149 120.200 0.012 0.000 2.129 11 E HA 0.416 4.765 4.350 -0.002 0.000 0.268 11 E C -0.788 175.778 176.600 -0.055 0.000 0.900 11 E CA -0.867 55.533 56.400 -0.001 0.000 0.755 11 E CB 0.799 30.504 29.700 0.009 0.000 1.117 11 E HN 0.241 nan 8.360 nan 0.000 0.410 12 L N 0.335 121.496 121.223 -0.102 0.000 2.556 12 L HA 0.480 4.819 4.340 -0.002 0.000 0.257 12 L C -0.250 176.463 176.870 -0.262 0.000 0.955 12 L CA -1.271 53.444 54.840 -0.209 0.000 0.850 12 L CB 0.542 42.392 42.059 -0.350 0.000 1.398 12 L HN 0.336 nan 8.230 nan 0.000 0.412 13 N N 1.196 119.754 118.700 -0.238 0.000 2.721 13 N HA -0.182 4.558 4.740 -0.002 0.000 0.249 13 N C 1.048 176.542 175.510 -0.027 0.000 1.072 13 N CA 1.735 54.690 53.050 -0.158 0.000 0.710 13 N CB -1.109 37.148 38.487 -0.383 0.000 0.993 13 N HN 1.708 nan 8.380 nan 0.000 0.547 14 G N -1.619 107.172 108.800 -0.015 0.000 2.148 14 G HA2 -0.323 3.637 3.960 -0.002 0.000 0.254 14 G HA3 -0.323 3.637 3.960 -0.002 0.000 0.254 14 G C -0.031 174.897 174.900 0.047 0.000 0.981 14 G CA 0.750 45.873 45.100 0.038 0.000 0.670 14 G HN 0.456 nan 8.290 nan 0.000 0.528 15 M N -0.465 119.140 119.600 0.009 0.000 2.457 15 M HA 0.531 5.010 4.480 -0.002 0.000 0.300 15 M C -0.560 175.770 176.300 0.050 0.000 1.141 15 M CA -0.881 54.437 55.300 0.031 0.000 0.901 15 M CB 2.304 34.901 32.600 -0.006 0.000 1.687 15 M HN 0.078 nan 8.290 nan 0.000 0.449 16 E N 2.972 123.236 120.200 0.106 0.000 2.167 16 E HA 0.491 4.840 4.350 -0.002 0.000 0.284 16 E C -1.554 175.147 176.600 0.168 0.000 1.016 16 E CA -0.049 56.430 56.400 0.133 0.000 0.817 16 E CB 0.637 30.431 29.700 0.157 0.000 1.080 16 E HN 0.534 nan 8.360 nan 0.000 0.397 17 I N 4.156 124.836 120.570 0.184 0.000 2.420 17 I HA 0.567 4.736 4.170 -0.002 0.000 0.282 17 I C -0.392 175.923 176.117 0.330 0.000 1.019 17 I CA -0.816 60.639 61.300 0.257 0.000 1.130 17 I CB 1.406 39.586 38.000 0.298 0.000 1.262 17 I HN 0.520 nan 8.210 nan 0.000 0.454 18 A N 4.881 127.858 122.820 0.261 0.000 2.384 18 A HA 0.980 5.299 4.320 -0.002 0.000 0.312 18 A C -0.791 176.817 177.584 0.040 0.000 1.113 18 A CA -0.599 51.531 52.037 0.155 0.000 0.779 18 A CB 1.813 20.884 19.000 0.117 0.000 1.307 18 A HN 0.743 nan 8.150 nan 0.000 0.436 19 A N 0.337 123.021 122.820 -0.225 0.000 2.386 19 A HA 0.817 5.136 4.320 -0.002 0.000 0.311 19 A C -0.381 177.054 177.584 -0.248 0.000 1.068 19 A CA -0.069 51.803 52.037 -0.274 0.000 0.743 19 A CB 1.224 19.789 19.000 -0.725 0.000 1.258 19 A HN 2.290 nan 8.150 nan 0.000 0.429 20 V N -0.586 119.219 119.914 -0.181 0.000 3.159 20 V HA 0.928 5.047 4.120 -0.002 0.000 0.308 20 V C -0.994 175.030 176.094 -0.117 0.000 1.190 20 V CA -0.931 61.260 62.300 -0.182 0.000 1.037 20 V CB 1.219 32.949 31.823 -0.156 0.000 1.060 20 V HN 1.507 nan 8.190 nan 0.000 0.437 21 Y N 2.287 122.462 120.300 -0.208 0.000 2.576 21 Y HA 0.937 5.486 4.550 -0.002 0.000 0.346 21 Y C -0.932 174.924 175.900 -0.074 0.000 1.018 21 Y CA -1.101 56.904 58.100 -0.158 0.000 1.050 21 Y CB 1.837 40.193 38.460 -0.173 0.000 1.280 21 Y HN 1.023 nan 8.280 nan 0.000 0.474 22 L N -0.335 120.973 121.223 0.141 0.000 2.485 22 L HA 0.579 4.918 4.340 -0.002 0.000 0.245 22 L C -0.746 176.227 176.870 0.171 0.000 1.137 22 L CA -1.546 53.336 54.840 0.071 0.000 0.954 22 L CB 1.283 43.340 42.059 -0.004 0.000 1.560 22 L HN 0.835 nan 8.230 nan 0.000 0.403 23 Q N -0.351 119.508 119.800 0.098 0.000 2.524 23 Q HA 0.386 4.725 4.340 -0.002 0.000 0.246 23 Q C -2.621 173.424 176.000 0.075 0.000 1.063 23 Q CA -1.308 54.551 55.803 0.092 0.000 0.945 23 Q CB -0.140 28.627 28.738 0.047 0.000 1.292 23 Q HN 0.442 nan 8.270 nan 0.000 0.518 24 P HA 0.102 nan 4.420 nan 0.000 0.269 24 P C -0.641 176.630 177.300 -0.048 0.000 1.215 24 P CA -0.053 63.068 63.100 0.034 0.000 0.780 24 P CB 0.368 32.088 31.700 0.033 0.000 0.898 25 I N -2.038 118.445 120.570 -0.145 0.000 3.067 25 I HA 0.620 4.789 4.170 -0.002 0.000 0.312 25 I C -0.540 175.491 176.117 -0.144 0.000 1.073 25 I CA -0.844 60.331 61.300 -0.209 0.000 1.016 25 I CB 1.509 39.248 38.000 -0.434 0.000 1.227 25 I HN 0.018 nan 8.210 nan 0.000 0.456 26 E N 3.331 123.461 120.200 -0.116 0.000 2.145 26 E HA 0.406 4.755 4.350 -0.002 0.000 0.270 26 E C -1.359 175.194 176.600 -0.079 0.000 0.906 26 E CA -0.400 55.956 56.400 -0.074 0.000 0.761 26 E CB 1.991 31.660 29.700 -0.051 0.000 1.116 26 E HN 0.715 nan 8.360 nan 0.000 0.408 27 M N 2.359 121.924 119.600 -0.058 0.000 2.436 27 M HA 0.290 4.769 4.480 -0.002 0.000 0.331 27 M C -0.601 175.678 176.300 -0.035 0.000 1.135 27 M CA -0.408 54.862 55.300 -0.050 0.000 0.987 27 M CB 1.409 33.993 32.600 -0.025 0.000 1.687 27 M HN 0.294 nan 8.290 nan 0.000 0.445 28 E N 4.526 124.702 120.200 -0.041 0.000 2.195 28 E HA 0.500 4.849 4.350 -0.002 0.000 0.271 28 E C -2.311 174.268 176.600 -0.035 0.000 0.923 28 E CA -1.869 54.512 56.400 -0.033 0.000 0.790 28 E CB 1.449 31.128 29.700 -0.035 0.000 1.155 28 E HN 0.506 nan 8.360 nan 0.000 0.402 29 P HA 0.145 nan 4.420 nan 0.000 0.272 29 P C -0.512 176.781 177.300 -0.011 0.000 1.223 29 P CA -0.463 62.627 63.100 -0.016 0.000 0.784 29 P CB 0.674 32.367 31.700 -0.012 0.000 0.923 30 R N 0.484 120.978 120.500 -0.009 0.000 2.679 30 R HA 0.380 4.719 4.340 -0.002 0.000 0.269 30 R C 1.456 177.756 176.300 0.000 0.000 1.076 30 R CA 0.456 56.553 56.100 -0.005 0.000 1.160 30 R CB -1.035 29.262 30.300 -0.005 0.000 1.054 30 R HN 0.910 nan 8.270 nan 0.000 0.507 31 G N 0.134 108.936 108.800 0.003 0.000 2.143 31 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.249 31 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.249 31 G C 0.526 175.431 174.900 0.010 0.000 0.981 31 G CA 0.428 45.532 45.100 0.006 0.000 0.665 31 G HN 0.536 nan 8.290 nan 0.000 0.528 32 I N -0.932 119.645 120.570 0.013 0.000 3.623 32 I HA 0.235 4.404 4.170 -0.002 0.000 0.253 32 I C 0.958 177.093 176.117 0.029 0.000 1.144 32 I CA -0.026 61.286 61.300 0.019 0.000 1.461 32 I CB 0.000 38.010 38.000 0.017 0.000 1.575 32 I HN 0.091 nan 8.210 nan 0.000 0.445 33 D N 1.859 122.280 120.400 0.036 0.000 2.341 33 D HA 0.208 4.847 4.640 -0.002 0.000 0.245 33 D C -0.286 176.039 176.300 0.042 0.000 1.106 33 D CA -0.301 53.732 54.000 0.054 0.000 0.905 33 D CB 0.990 41.834 40.800 0.074 0.000 1.202 33 D HN -0.090 nan 8.370 nan 0.000 0.426 34 L N 2.950 124.202 121.223 0.048 0.000 2.578 34 L HA 0.239 4.578 4.340 -0.002 0.000 0.279 34 L C -0.098 176.791 176.870 0.030 0.000 1.227 34 L CA 0.041 54.901 54.840 0.034 0.000 0.900 34 L CB -0.074 42.004 42.059 0.032 0.000 1.144 34 L HN 0.489 nan 8.230 nan 0.000 0.496 35 A N 4.647 127.478 122.820 0.019 0.000 2.462 35 A HA 0.465 4.785 4.320 -0.002 0.000 0.243 35 A C 1.419 179.011 177.584 0.013 0.000 1.076 35 A CA 0.277 52.322 52.037 0.012 0.000 0.773 35 A CB 0.118 19.123 19.000 0.008 0.000 1.010 35 A HN 1.260 nan 8.150 nan 0.000 0.493 36 A N 1.856 124.679 122.820 0.005 0.000 1.917 36 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 36 A C 2.427 180.018 177.584 0.012 0.000 1.182 36 A CA 2.581 54.622 52.037 0.005 0.000 0.633 36 A CB -1.130 17.864 19.000 -0.010 0.000 0.819 36 A HN 1.815 nan 8.150 nan 0.000 0.448 37 S N -0.447 115.259 115.700 0.010 0.000 2.447 37 S HA 0.014 4.483 4.470 -0.002 0.000 0.233 37 S C 1.509 176.120 174.600 0.018 0.000 1.006 37 S CA 1.299 59.507 58.200 0.013 0.000 0.957 37 S CB -0.500 62.706 63.200 0.010 0.000 0.773 37 S HN 0.460 nan 8.310 nan 0.000 0.507 38 L N 0.699 121.933 121.223 0.017 0.000 2.592 38 L HA 0.448 4.787 4.340 -0.002 0.000 0.227 38 L C 1.114 177.994 176.870 0.018 0.000 1.127 38 L CA 0.053 54.904 54.840 0.018 0.000 0.884 38 L CB -0.285 41.783 42.059 0.015 0.000 1.065 38 L HN 0.392 nan 8.230 nan 0.000 0.457 39 A N -0.780 122.052 122.820 0.020 0.000 2.322 39 A HA 0.435 4.754 4.320 -0.002 0.000 0.327 39 A C -0.028 177.572 177.584 0.027 0.000 1.134 39 A CA -0.510 51.536 52.037 0.015 0.000 0.831 39 A CB 1.090 20.104 19.000 0.024 0.000 1.288 39 A HN 0.049 nan 8.150 nan 0.000 0.472 40 D N -0.616 119.795 120.400 0.018 0.000 2.455 40 D HA 0.192 4.831 4.640 -0.002 0.000 0.228 40 D C 0.335 176.679 176.300 0.072 0.000 1.070 40 D CA 0.962 54.997 54.000 0.058 0.000 0.881 40 D CB 0.571 41.422 40.800 0.085 0.000 1.087 40 D HN 0.644 nan 8.370 nan 0.000 0.498 41 I N -2.185 118.392 120.570 0.011 0.000 3.095 41 I HA 0.486 4.655 4.170 -0.002 0.000 0.310 41 I C -1.212 174.944 176.117 0.065 0.000 1.196 41 I CA -1.012 60.316 61.300 0.047 0.000 0.985 41 I CB 2.758 40.706 38.000 -0.086 0.000 1.250 41 I HN -0.336 nan 8.210 nan 0.000 0.446 42 H N 3.360 122.425 119.070 -0.009 0.000 2.541 42 H HA 0.591 5.146 4.556 -0.002 0.000 0.316 42 H C -1.355 173.933 175.328 -0.067 0.000 1.043 42 H CA -0.514 55.505 56.048 -0.049 0.000 1.232 42 H CB 1.480 31.216 29.762 -0.043 0.000 1.406 42 H HN 0.652 nan 8.280 nan 0.000 0.469 43 L N 4.654 125.649 121.223 -0.378 0.000 2.305 43 L HA 0.333 4.672 4.340 -0.002 0.000 0.281 43 L C -0.561 176.050 176.870 -0.432 0.000 1.085 43 L CA 0.159 54.790 54.840 -0.349 0.000 0.813 43 L CB 0.648 42.467 42.059 -0.400 0.000 1.157 43 L HN 0.734 nan 8.230 nan 0.000 0.436 44 E N 3.950 123.986 120.200 -0.273 0.000 2.222 44 E HA 0.676 5.025 4.350 -0.002 0.000 0.267 44 E C -1.131 175.421 176.600 -0.081 0.000 0.884 44 E CA -1.003 55.255 56.400 -0.236 0.000 0.764 44 E CB 1.767 31.251 29.700 -0.360 0.000 1.169 44 E HN 0.749 nan 8.360 nan 0.000 0.413 45 A N 3.059 125.846 122.820 -0.054 0.000 2.260 45 A HA 0.312 4.631 4.320 -0.002 0.000 0.314 45 A C -0.768 176.900 177.584 0.139 0.000 1.257 45 A CA -0.659 51.354 52.037 -0.040 0.000 0.871 45 A CB 0.470 19.162 19.000 -0.513 0.000 1.166 45 A HN 0.495 nan 8.150 nan 0.000 0.522 46 D N 2.606 123.104 120.400 0.164 0.000 2.412 46 D HA 0.471 5.110 4.640 -0.002 0.000 0.224 46 D C -0.644 175.800 176.300 0.240 0.000 1.093 46 D CA 0.422 54.575 54.000 0.253 0.000 0.850 46 D CB 0.895 41.846 40.800 0.251 0.000 1.046 46 D HN 0.434 nan 8.370 nan 0.000 0.507 47 I N 3.116 123.746 120.570 0.100 0.000 2.439 47 I HA 0.256 4.425 4.170 -0.002 0.000 0.283 47 I C -0.635 175.286 176.117 -0.327 0.000 1.023 47 I CA -0.616 60.679 61.300 -0.008 0.000 1.100 47 I CB 1.166 39.157 38.000 -0.016 0.000 1.238 47 I HN 0.218 nan 8.210 nan 0.000 0.445 48 H N 3.339 122.497 119.070 0.146 0.000 2.821 48 H HA 0.661 5.216 4.556 -0.001 0.000 0.373 48 H C -0.077 175.318 175.328 0.110 0.000 1.165 48 H CA -0.686 55.454 56.048 0.153 0.000 1.154 48 H CB 1.758 31.638 29.762 0.197 0.000 1.765 48 H HN 0.672 nan 8.280 nan 0.000 0.549 49 A N 2.582 125.549 122.820 0.245 0.000 2.511 49 A HA 0.264 4.583 4.320 -0.002 0.000 0.242 49 A C 0.069 177.759 177.584 0.177 0.000 1.069 49 A CA -0.227 51.926 52.037 0.194 0.000 0.763 49 A CB -0.257 18.893 19.000 0.250 0.000 1.001 49 A HN 0.579 nan 8.150 nan 0.000 0.498 50 L N 1.517 122.814 121.223 0.123 0.000 2.482 50 L HA 0.238 4.577 4.340 -0.002 0.000 0.242 50 L C 0.869 177.787 176.870 0.079 0.000 1.210 50 L CA -0.610 54.285 54.840 0.092 0.000 0.819 50 L CB 0.259 42.356 42.059 0.064 0.000 1.203 50 L HN 0.680 nan 8.230 nan 0.000 0.495 51 K N 1.013 121.447 120.400 0.056 0.000 2.414 51 K HA -0.008 4.311 4.320 -0.002 0.000 0.272 51 K C 0.195 176.814 176.600 0.033 0.000 0.993 51 K CA 0.033 56.343 56.287 0.038 0.000 0.964 51 K CB 0.018 32.535 32.500 0.028 0.000 0.925 51 K HN 0.502 nan 8.250 nan 0.000 0.487 52 N N 1.844 120.557 118.700 0.022 0.000 2.725 52 N HA -0.250 4.489 4.740 -0.002 0.000 0.249 52 N C -0.608 174.917 175.510 0.025 0.000 1.103 52 N CA 0.487 53.546 53.050 0.014 0.000 0.707 52 N CB -1.153 37.339 38.487 0.008 0.000 1.043 52 N HN 0.749 nan 8.380 nan 0.000 0.553 53 N N 1.568 120.298 118.700 0.050 0.000 2.357 53 N HA -0.035 4.704 4.740 -0.002 0.000 0.257 53 N C -1.178 174.363 175.510 0.051 0.000 1.250 53 N CA -0.327 52.771 53.050 0.080 0.000 0.862 53 N CB 0.849 39.430 38.487 0.157 0.000 1.066 53 N HN 0.140 nan 8.380 nan 0.000 0.468 54 P HA 0.056 nan 4.420 nan 0.000 0.245 54 P C -0.355 176.903 177.300 -0.070 0.000 1.206 54 P CA 0.758 63.848 63.100 -0.015 0.000 0.781 54 P CB 0.188 31.881 31.700 -0.012 0.000 0.994 55 N N -0.396 118.276 118.700 -0.047 0.000 2.235 55 N HA 0.274 5.014 4.740 -0.002 0.000 0.209 55 N C 1.073 176.560 175.510 -0.038 0.000 1.122 55 N CA 0.545 53.490 53.050 -0.176 0.000 0.845 55 N CB 0.181 38.422 38.487 -0.410 0.000 1.004 55 N HN 0.046 nan 8.380 nan 0.000 0.499 56 G N 0.179 108.970 108.800 -0.015 0.000 2.176 56 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.253 56 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.253 56 G C -0.129 174.693 174.900 -0.130 0.000 0.979 56 G CA -0.463 44.578 45.100 -0.098 0.000 0.641 56 G HN 0.245 nan 8.290 nan 0.000 0.530 57 F N 2.030 121.988 119.950 0.014 0.000 2.456 57 F HA 0.460 4.985 4.527 -0.003 0.000 0.358 57 F C -1.333 174.407 175.800 -0.099 0.000 1.095 57 F CA -1.835 56.178 58.000 0.022 0.000 1.216 57 F CB 0.841 39.928 39.000 0.146 0.000 1.125 57 F HN -0.125 nan 8.300 nan 0.000 0.549 58 P HA -0.054 nan 4.420 nan 0.000 0.266 58 P C -0.462 176.786 177.300 -0.087 0.000 1.195 58 P CA -0.219 62.677 63.100 -0.339 0.000 0.768 58 P CB 0.431 31.549 31.700 -0.969 0.000 0.838 59 E N 1.904 122.097 120.200 -0.012 0.000 2.608 59 E HA 0.022 4.371 4.350 -0.002 0.000 0.259 59 E C 1.170 177.873 176.600 0.171 0.000 0.951 59 E CA 1.171 57.622 56.400 0.085 0.000 0.945 59 E CB -0.508 29.226 29.700 0.055 0.000 0.916 59 E HN 0.759 nan 8.360 nan 0.000 0.477 60 G N 3.988 112.937 108.800 0.247 0.000 2.253 60 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.251 60 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.251 60 G C 0.047 175.260 174.900 0.521 0.000 0.998 60 G CA 0.038 45.317 45.100 0.299 0.000 0.621 60 G HN 0.508 nan 8.290 nan 0.000 0.524 61 F N 0.579 120.708 119.950 0.298 0.000 2.602 61 F HA 0.467 4.993 4.527 -0.002 0.000 0.367 61 F C 1.016 177.063 175.800 0.412 0.000 1.126 61 F CA -1.267 56.955 58.000 0.371 0.000 1.321 61 F CB 0.163 39.412 39.000 0.415 0.000 1.094 61 F HN 0.248 nan 8.300 nan 0.000 0.594 62 W N 5.942 127.403 121.300 0.269 0.000 2.223 62 W HA 0.181 4.840 4.660 -0.001 0.000 0.334 62 W C -0.587 175.892 176.519 -0.067 0.000 1.334 62 W CA -0.977 56.342 57.345 -0.042 0.000 1.246 62 W CB 0.330 29.723 29.460 -0.111 0.000 1.184 62 W HN 0.171 nan 8.180 nan 0.000 0.563 63 M N 9.962 129.087 119.600 -0.791 0.000 2.108 63 M HA 0.221 4.700 4.480 -0.002 0.000 0.347 63 M C -2.074 173.458 176.300 -1.280 0.000 1.326 63 M CA -2.066 52.685 55.300 -0.914 0.000 1.126 63 M CB 0.140 32.385 32.600 -0.592 0.000 1.606 63 M HN 0.229 nan 8.290 nan 0.000 0.462 64 P HA 0.347 nan 4.420 nan 0.000 0.285 64 P C -0.808 176.208 177.300 -0.474 0.000 1.285 64 P CA -0.324 62.174 63.100 -1.003 0.000 0.854 64 P CB 1.102 32.535 31.700 -0.445 0.000 1.180 65 Y N -3.408 116.692 120.300 -0.334 0.000 4.668 65 Y HA -0.220 4.331 4.550 0.000 0.000 0.234 65 Y C 0.460 176.209 175.900 -0.252 0.000 1.056 65 Y CA 0.215 58.177 58.100 -0.230 0.000 2.025 65 Y CB -2.423 35.853 38.460 -0.308 0.000 1.613 65 Y HN 0.197 nan 8.280 nan 0.000 0.653 66 L N 0.473 121.601 121.223 -0.157 0.000 2.395 66 L HA 0.349 4.688 4.340 -0.002 0.000 0.269 66 L C 0.823 177.536 176.870 -0.262 0.000 1.133 66 L CA -0.096 54.569 54.840 -0.292 0.000 0.812 66 L CB 0.988 42.735 42.059 -0.520 0.000 1.125 66 L HN 0.022 nan 8.230 nan 0.000 0.452 67 T N 4.246 118.673 114.554 -0.211 0.000 2.749 67 T HA 0.598 4.948 4.350 -0.002 0.000 0.287 67 T C -0.132 174.440 174.700 -0.215 0.000 0.970 67 T CA -0.179 61.826 62.100 -0.158 0.000 0.980 67 T CB 0.565 69.377 68.868 -0.094 0.000 0.924 67 T HN 0.273 nan 8.240 nan 0.000 0.456 68 I N 2.598 123.035 120.570 -0.222 0.000 2.478 68 I HA 0.619 4.788 4.170 -0.002 0.000 0.287 68 I C -0.036 176.036 176.117 -0.075 0.000 1.042 68 I CA -1.111 60.048 61.300 -0.234 0.000 1.067 68 I CB 1.755 39.475 38.000 -0.467 0.000 1.233 68 I HN 0.628 nan 8.210 nan 0.000 0.431 69 A N 5.912 128.749 122.820 0.028 0.000 2.311 69 A HA 0.872 5.191 4.320 -0.002 0.000 0.334 69 A C -1.252 176.516 177.584 0.308 0.000 1.139 69 A CA -0.378 51.718 52.037 0.100 0.000 0.830 69 A CB 1.198 20.226 19.000 0.046 0.000 1.234 69 A HN 0.705 nan 8.150 nan 0.000 0.483 70 Y N -0.870 119.574 120.300 0.241 0.000 2.570 70 Y HA 0.796 5.345 4.550 -0.001 0.000 0.345 70 Y C -0.526 175.542 175.900 0.280 0.000 1.014 70 Y CA -1.009 57.293 58.100 0.337 0.000 1.063 70 Y CB 1.468 40.130 38.460 0.337 0.000 1.272 70 Y HN 0.715 nan 8.280 nan 0.000 0.477 71 E N 2.855 123.299 120.200 0.406 0.000 2.234 71 E HA 0.519 4.869 4.350 -0.002 0.000 0.266 71 E C -2.390 174.431 176.600 0.369 0.000 0.877 71 E CA -1.032 55.550 56.400 0.302 0.000 0.758 71 E CB 2.036 31.937 29.700 0.334 0.000 1.170 71 E HN 0.791 nan 8.360 nan 0.000 0.415 72 L N 4.522 125.972 121.223 0.378 0.000 2.349 72 L HA 0.502 4.841 4.340 -0.002 0.000 0.278 72 L C -1.352 175.765 176.870 0.411 0.000 0.996 72 L CA -0.339 54.733 54.840 0.387 0.000 0.825 72 L CB 1.394 43.663 42.059 0.350 0.000 1.243 72 L HN 0.512 nan 8.230 nan 0.000 0.412 73 K N 3.778 124.395 120.400 0.361 0.000 2.426 73 K HA 0.396 4.715 4.320 -0.002 0.000 0.254 73 K C -0.990 175.617 176.600 0.012 0.000 0.936 73 K CA -0.654 55.761 56.287 0.213 0.000 0.801 73 K CB 1.130 33.697 32.500 0.112 0.000 1.139 73 K HN 0.631 nan 8.250 nan 0.000 0.424 74 N N 2.950 121.515 118.700 -0.225 0.000 2.406 74 N HA 0.002 4.742 4.740 -0.002 0.000 0.251 74 N C 0.439 175.689 175.510 -0.433 0.000 1.069 74 N CA 0.064 52.649 53.050 -0.775 0.000 0.947 74 N CB 1.464 39.518 38.487 -0.722 0.000 1.111 74 N HN 0.764 nan 8.380 nan 0.000 0.497 75 T N -0.104 114.214 114.554 -0.392 0.000 3.067 75 T HA 0.013 4.362 4.350 -0.002 0.000 0.261 75 T C 0.811 175.398 174.700 -0.188 0.000 1.110 75 T CA 0.562 62.534 62.100 -0.213 0.000 1.113 75 T CB 0.213 68.994 68.868 -0.145 0.000 0.917 75 T HN 0.310 nan 8.240 nan 0.000 0.499 76 D N 2.298 122.558 120.400 -0.234 0.000 2.120 76 D HA -0.053 4.586 4.640 -0.002 0.000 0.202 76 D C 2.526 178.731 176.300 -0.158 0.000 0.972 76 D CA 2.074 55.972 54.000 -0.169 0.000 0.837 76 D CB -0.429 40.275 40.800 -0.161 0.000 0.989 76 D HN 0.676 nan 8.370 nan 0.000 0.469 77 T N -3.229 111.201 114.554 -0.206 0.000 3.031 77 T HA 0.294 4.643 4.350 -0.002 0.000 0.254 77 T C 1.765 176.358 174.700 -0.177 0.000 1.060 77 T CA 1.194 63.181 62.100 -0.188 0.000 1.135 77 T CB 0.585 69.310 68.868 -0.239 0.000 0.896 77 T HN 0.232 nan 8.240 nan 0.000 0.472 78 G N 1.451 110.137 108.800 -0.190 0.000 2.176 78 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.232 78 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.232 78 G C 0.316 175.126 174.900 -0.150 0.000 0.986 78 G CA -0.046 44.970 45.100 -0.139 0.000 0.643 78 G HN 1.194 nan 8.290 nan 0.000 0.522 79 A N 0.090 122.744 122.820 -0.277 0.000 2.477 79 A HA 0.674 4.994 4.320 -0.002 0.000 0.246 79 A C 0.257 177.790 177.584 -0.085 0.000 1.078 79 A CA 0.537 52.343 52.037 -0.385 0.000 0.770 79 A CB 0.199 18.531 19.000 -1.114 0.000 1.011 79 A HN 0.903 nan 8.150 nan 0.000 0.494 80 I N 2.292 122.979 120.570 0.195 0.000 2.582 80 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 80 I C -0.121 176.263 176.117 0.445 0.000 1.066 80 I CA -0.603 60.904 61.300 0.344 0.000 1.053 80 I CB 2.349 40.450 38.000 0.168 0.000 1.241 80 I HN 0.855 nan 8.210 nan 0.000 0.421 81 K N 5.610 126.209 120.400 0.331 0.000 2.435 81 K HA 0.796 5.115 4.320 -0.002 0.000 0.251 81 K C -1.323 175.284 176.600 0.013 0.000 0.954 81 K CA -1.117 55.222 56.287 0.087 0.000 0.820 81 K CB 2.746 35.124 32.500 -0.204 0.000 1.292 81 K HN 0.531 nan 8.250 nan 0.000 0.436 82 R N 0.382 120.804 120.500 -0.131 0.000 2.807 82 R HA 0.691 5.030 4.340 -0.002 0.000 0.276 82 R C -0.603 175.367 176.300 -0.549 0.000 0.979 82 R CA -0.992 54.897 56.100 -0.351 0.000 0.928 82 R CB 2.333 32.509 30.300 -0.206 0.000 1.191 82 R HN 0.974 nan 8.270 nan 0.000 0.471 83 G N -0.149 108.024 108.800 -1.045 0.000 2.570 83 G HA2 0.412 4.371 3.960 -0.002 0.000 0.310 83 G HA3 0.412 4.371 3.960 -0.002 0.000 0.310 83 G C -1.347 173.308 174.900 -0.408 0.000 1.266 83 G CA -0.505 44.236 45.100 -0.598 0.000 0.825 83 G HN 0.524 nan 8.290 nan 0.000 0.483 84 T N -1.001 113.534 114.554 -0.031 0.000 2.841 84 T HA 0.718 5.067 4.350 -0.002 0.000 0.283 84 T C -0.250 174.567 174.700 0.196 0.000 1.000 84 T CA -0.623 61.518 62.100 0.068 0.000 0.977 84 T CB 1.548 70.428 68.868 0.019 0.000 0.979 84 T HN 0.477 nan 8.240 nan 0.000 0.446 85 L N 2.801 124.122 121.223 0.164 0.000 2.350 85 L HA 0.549 4.888 4.340 -0.002 0.000 0.275 85 L C 0.194 177.149 176.870 0.141 0.000 1.099 85 L CA -0.817 54.094 54.840 0.118 0.000 0.808 85 L CB 1.026 43.102 42.059 0.029 0.000 1.149 85 L HN 0.532 nan 8.230 nan 0.000 0.442 86 M N 4.270 123.959 119.600 0.149 0.000 2.436 86 M HA 0.420 4.899 4.480 -0.002 0.000 0.331 86 M C -2.416 173.956 176.300 0.120 0.000 1.135 86 M CA -1.807 53.574 55.300 0.135 0.000 0.987 86 M CB 2.047 34.694 32.600 0.079 0.000 1.687 86 M HN 0.256 nan 8.290 nan 0.000 0.445 87 P HA 0.282 nan 4.420 nan 0.000 0.276 87 P C -1.371 175.790 177.300 -0.232 0.000 1.230 87 P CA -0.111 62.903 63.100 -0.144 0.000 0.776 87 P CB 0.532 32.213 31.700 -0.031 0.000 0.888 88 M N 1.554 120.874 119.600 -0.467 0.000 2.949 88 M HA 0.562 5.041 4.480 -0.002 0.000 0.270 88 M C -1.986 173.886 176.300 -0.713 0.000 1.221 88 M CA -1.227 53.798 55.300 -0.458 0.000 0.818 88 M CB 1.891 34.313 32.600 -0.296 0.000 1.635 88 M HN 0.048 nan 8.290 nan 0.000 0.492 89 V N 1.118 120.734 119.914 -0.497 0.000 2.604 89 V HA 0.986 5.105 4.120 -0.002 0.000 0.305 89 V C -0.707 175.225 176.094 -0.269 0.000 1.043 89 V CA 0.080 62.108 62.300 -0.454 0.000 0.888 89 V CB 1.605 33.217 31.823 -0.352 0.000 0.995 89 V HN 1.174 nan 8.190 nan 0.000 0.429 90 A N 3.864 126.581 122.820 -0.172 0.000 2.468 90 A HA 0.644 4.963 4.320 -0.002 0.000 0.270 90 A C 0.774 178.317 177.584 -0.069 0.000 1.217 90 A CA 0.190 52.194 52.037 -0.055 0.000 0.908 90 A CB 0.864 19.911 19.000 0.079 0.000 1.423 90 A HN 0.938 nan 8.150 nan 0.000 0.459 91 D N -0.348 120.023 120.400 -0.049 0.000 2.263 91 D HA -0.148 4.491 4.640 -0.002 0.000 0.208 91 D C 0.320 176.592 176.300 -0.047 0.000 0.971 91 D CA 1.482 55.452 54.000 -0.051 0.000 0.867 91 D CB -0.270 40.505 40.800 -0.043 0.000 0.929 91 D HN 0.506 nan 8.370 nan 0.000 0.492 92 D N -0.696 119.683 120.400 -0.035 0.000 2.427 92 D HA 0.345 4.984 4.640 -0.002 0.000 0.224 92 D C 1.097 177.373 176.300 -0.040 0.000 1.157 92 D CA -0.036 53.945 54.000 -0.032 0.000 0.828 92 D CB 0.021 40.807 40.800 -0.022 0.000 0.974 92 D HN 0.348 nan 8.370 nan 0.000 0.498 93 G N 0.885 109.634 108.800 -0.086 0.000 2.566 93 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.599 93 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.599 93 G C -2.986 171.724 174.900 -0.316 0.000 1.292 93 G CA -0.716 44.281 45.100 -0.170 0.000 0.922 93 G HN 0.169 nan 8.290 nan 0.000 0.514 94 P HA 0.359 nan 4.420 nan 0.000 0.275 94 P C -0.395 176.189 177.300 -1.194 0.000 1.228 94 P CA 0.410 62.799 63.100 -1.185 0.000 0.786 94 P CB 0.935 31.545 31.700 -1.817 0.000 0.927 95 H N -0.428 118.076 119.070 -0.942 0.000 2.918 95 H HA 0.372 4.927 4.556 -0.001 0.000 0.303 95 H C -1.518 173.603 175.328 -0.345 0.000 1.380 95 H CA -0.813 54.984 56.048 -0.419 0.000 1.134 95 H CB 0.206 29.877 29.762 -0.153 0.000 1.842 95 H HN 0.231 nan 8.280 nan 0.000 0.533 96 Y N -0.281 120.191 120.300 0.286 0.000 2.331 96 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 96 Y C 0.682 176.669 175.900 0.145 0.000 0.992 96 Y CA 0.098 58.286 58.100 0.146 0.000 1.121 96 Y CB 2.189 40.655 38.460 0.010 0.000 1.184 96 Y HN 0.930 nan 8.280 nan 0.000 0.469 97 G N 0.678 109.614 108.800 0.226 0.000 2.695 97 G HA2 0.819 4.778 3.960 -0.002 0.000 0.290 97 G HA3 0.819 4.778 3.960 -0.002 0.000 0.290 97 G C -1.933 172.889 174.900 -0.130 0.000 1.410 97 G CA -0.899 44.176 45.100 -0.041 0.000 0.844 97 G HN 0.799 nan 8.290 nan 0.000 0.478 98 A N 0.626 123.186 122.820 -0.433 0.000 2.532 98 A HA 0.656 4.975 4.320 -0.002 0.000 0.296 98 A C -0.860 176.607 177.584 -0.196 0.000 1.058 98 A CA -0.834 51.103 52.037 -0.167 0.000 0.729 98 A CB 1.287 20.254 19.000 -0.056 0.000 1.285 98 A HN 0.519 nan 8.150 nan 0.000 0.396 99 N N 0.738 119.515 118.700 0.129 0.000 2.458 99 N HA 0.447 5.186 4.740 -0.002 0.000 0.258 99 N C -0.627 174.879 175.510 -0.006 0.000 1.219 99 N CA 0.612 53.740 53.050 0.130 0.000 0.902 99 N CB 0.293 38.864 38.487 0.140 0.000 1.076 99 N HN 0.575 nan 8.380 nan 0.000 0.455 100 I N 0.825 121.358 120.570 -0.061 0.000 2.569 100 I HA 0.354 4.523 4.170 -0.002 0.000 0.290 100 I C -0.184 175.867 176.117 -0.110 0.000 1.088 100 I CA -1.164 60.066 61.300 -0.116 0.000 1.047 100 I CB 1.954 39.814 38.000 -0.233 0.000 1.237 100 I HN 0.383 nan 8.210 nan 0.000 0.421 101 A N 7.021 129.783 122.820 -0.097 0.000 2.409 101 A HA 0.546 4.865 4.320 -0.002 0.000 0.267 101 A C 0.418 177.933 177.584 -0.116 0.000 1.127 101 A CA -0.044 51.950 52.037 -0.072 0.000 0.795 101 A CB 0.465 19.441 19.000 -0.040 0.000 1.061 101 A HN 0.739 nan 8.150 nan 0.000 0.502 102 M N 1.320 120.890 119.600 -0.051 0.000 2.940 102 M HA 0.142 4.622 4.480 -0.002 0.000 0.162 102 M C 1.551 177.951 176.300 0.166 0.000 1.557 102 M CA 0.574 55.871 55.300 -0.005 0.000 1.498 102 M CB -1.669 30.817 32.600 -0.190 0.000 0.812 102 M HN 0.777 nan 8.290 nan 0.000 0.520 103 E N 1.120 121.436 120.200 0.193 0.000 2.171 103 E HA -0.164 4.186 4.350 -0.002 0.000 0.197 103 E C 1.600 178.277 176.600 0.127 0.000 0.997 103 E CA 1.441 57.944 56.400 0.173 0.000 0.810 103 E CB -0.249 29.542 29.700 0.151 0.000 0.738 103 E HN 0.375 nan 8.360 nan 0.000 0.467 104 K N 0.682 121.141 120.400 0.098 0.000 2.444 104 K HA 0.002 4.321 4.320 -0.002 0.000 0.193 104 K C 0.130 176.772 176.600 0.071 0.000 1.024 104 K CA -0.009 56.321 56.287 0.072 0.000 1.077 104 K CB 0.247 32.777 32.500 0.051 0.000 0.833 104 K HN 0.083 nan 8.250 nan 0.000 0.517 105 D N 2.355 122.812 120.400 0.096 0.000 2.401 105 D HA -0.061 4.578 4.640 -0.002 0.000 0.254 105 D C 0.853 177.231 176.300 0.131 0.000 1.192 105 D CA 0.286 54.349 54.000 0.105 0.000 0.885 105 D CB 0.981 41.876 40.800 0.159 0.000 1.147 105 D HN 0.203 nan 8.370 nan 0.000 0.478 106 K N 3.213 123.668 120.400 0.092 0.000 2.360 106 K HA -0.129 4.190 4.320 -0.002 0.000 0.201 106 K C 1.179 177.837 176.600 0.096 0.000 1.046 106 K CA 0.854 57.189 56.287 0.081 0.000 0.945 106 K CB 0.163 32.697 32.500 0.056 0.000 0.750 106 K HN 0.240 nan 8.250 nan 0.000 0.464 107 K N 0.852 121.336 120.400 0.140 0.000 2.365 107 K HA 0.034 4.353 4.320 -0.002 0.000 0.199 107 K C 0.663 177.335 176.600 0.120 0.000 1.045 107 K CA 0.467 56.841 56.287 0.145 0.000 0.962 107 K CB -0.124 32.508 32.500 0.220 0.000 0.759 107 K HN 0.460 nan 8.250 nan 0.000 0.469 108 G N -0.458 108.433 108.800 0.152 0.000 2.814 108 G HA2 -0.037 3.923 3.960 -0.002 0.000 0.677 108 G HA3 -0.037 3.923 3.960 -0.002 0.000 0.677 108 G C 0.488 175.360 174.900 -0.046 0.000 1.429 108 G CA -0.258 44.889 45.100 0.079 0.000 0.868 108 G HN 0.466 nan 8.290 nan 0.000 0.553 109 G N -1.947 106.785 108.800 -0.114 0.000 2.175 109 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.244 109 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.244 109 G C 0.476 175.104 174.900 -0.455 0.000 0.982 109 G CA 0.911 45.813 45.100 -0.329 0.000 0.641 109 G HN 1.645 nan 8.290 nan 0.000 0.527 110 F N 2.199 122.218 119.950 0.115 0.000 2.963 110 F HA 0.564 5.090 4.527 -0.001 0.000 0.321 110 F C 1.484 177.430 175.800 0.243 0.000 1.234 110 F CA -0.348 57.775 58.000 0.204 0.000 1.296 110 F CB 0.559 39.631 39.000 0.122 0.000 0.981 110 F HN 0.321 nan 8.300 nan 0.000 0.507 111 G N -0.195 108.807 108.800 0.337 0.000 2.531 111 G HA2 0.422 4.381 3.960 -0.002 0.000 0.281 111 G HA3 0.422 4.381 3.960 -0.002 0.000 0.281 111 G C -0.327 174.844 174.900 0.451 0.000 1.382 111 G CA -0.638 44.666 45.100 0.341 0.000 1.045 111 G HN -0.098 nan 8.290 nan 0.000 0.533 112 V N 0.512 120.580 119.914 0.256 0.000 2.681 112 V HA 0.432 4.551 4.120 -0.002 0.000 0.306 112 V C 1.130 177.339 176.094 0.191 0.000 1.077 112 V CA 1.573 63.960 62.300 0.145 0.000 1.224 112 V CB -0.075 31.742 31.823 -0.011 0.000 0.879 112 V HN 1.443 nan 8.190 nan 0.000 0.494 113 G N 4.592 113.533 108.800 0.235 0.000 2.327 113 G HA2 0.121 4.080 3.960 -0.002 0.000 0.291 113 G HA3 0.121 4.080 3.960 -0.002 0.000 0.291 113 G C -1.390 173.560 174.900 0.083 0.000 1.290 113 G CA -0.927 44.231 45.100 0.096 0.000 0.857 113 G HN 0.513 nan 8.290 nan 0.000 0.520 114 N N -0.050 118.580 118.700 -0.116 0.000 2.479 114 N HA 0.583 5.322 4.740 -0.002 0.000 0.285 114 N C -1.403 173.873 175.510 -0.390 0.000 1.075 114 N CA 0.226 53.187 53.050 -0.148 0.000 0.967 114 N CB 1.476 39.893 38.487 -0.116 0.000 1.137 114 N HN 0.389 nan 8.380 nan 0.000 0.472 115 Y N 0.122 120.208 120.300 -0.356 0.000 2.536 115 Y HA 0.317 4.866 4.550 -0.002 0.000 0.347 115 Y C 0.090 175.898 175.900 -0.153 0.000 1.000 115 Y CA -0.781 57.108 58.100 -0.352 0.000 1.051 115 Y CB 1.912 39.909 38.460 -0.772 0.000 1.259 115 Y HN 0.338 nan 8.280 nan 0.000 0.468 116 E N 2.059 122.347 120.200 0.147 0.000 2.210 116 E HA 0.510 4.859 4.350 -0.002 0.000 0.266 116 E C -1.809 174.954 176.600 0.272 0.000 0.883 116 E CA -0.948 55.564 56.400 0.188 0.000 0.761 116 E CB 2.490 32.246 29.700 0.094 0.000 1.156 116 E HN 0.366 nan 8.360 nan 0.000 0.412 117 L N 2.271 123.658 121.223 0.274 0.000 2.356 117 L HA 0.521 4.860 4.340 -0.002 0.000 0.277 117 L C -1.165 175.727 176.870 0.037 0.000 0.996 117 L CA -0.003 54.948 54.840 0.185 0.000 0.822 117 L CB 2.093 44.216 42.059 0.106 0.000 1.256 117 L HN 0.403 nan 8.230 nan 0.000 0.413 118 T N 4.867 119.412 114.554 -0.015 0.000 2.841 118 T HA 0.607 4.956 4.350 -0.002 0.000 0.283 118 T C -0.922 173.693 174.700 -0.143 0.000 1.000 118 T CA -0.122 61.868 62.100 -0.183 0.000 0.977 118 T CB 0.782 69.495 68.868 -0.258 0.000 0.979 118 T HN 0.212 nan 8.240 nan 0.000 0.446 119 F N 2.062 121.919 119.950 -0.155 0.000 2.443 119 F HA 0.535 5.062 4.527 -0.001 0.000 0.335 119 F C -0.380 175.135 175.800 -0.475 0.000 1.104 119 F CA -1.895 56.000 58.000 -0.175 0.000 1.013 119 F CB 0.818 39.778 39.000 -0.066 0.000 1.136 119 F HN 0.497 nan 8.300 nan 0.000 0.470 120 Y N 3.604 123.938 120.300 0.056 0.000 2.328 120 Y HA 0.623 5.172 4.550 -0.002 0.000 0.333 120 Y C -0.192 175.564 175.900 -0.239 0.000 0.958 120 Y CA -0.647 57.384 58.100 -0.115 0.000 1.167 120 Y CB 1.275 39.700 38.460 -0.058 0.000 1.151 120 Y HN 0.326 nan 8.280 nan 0.000 0.470 121 I N 2.825 123.179 120.570 -0.359 0.000 2.466 121 I HA 0.455 4.624 4.170 -0.002 0.000 0.289 121 I C -0.552 175.456 176.117 -0.182 0.000 1.026 121 I CA -0.476 60.562 61.300 -0.437 0.000 1.078 121 I CB 1.992 39.481 38.000 -0.852 0.000 1.249 121 I HN 0.484 nan 8.210 nan 0.000 0.429 122 S N 3.784 119.470 115.700 -0.023 0.000 2.621 122 S HA 0.448 4.917 4.470 -0.002 0.000 0.302 122 S C -0.470 174.134 174.600 0.005 0.000 1.093 122 S CA -0.871 57.375 58.200 0.077 0.000 1.017 122 S CB 1.687 64.872 63.200 -0.025 0.000 1.077 122 S HN 0.762 nan 8.310 nan 0.000 0.517 123 N N 0.682 119.215 118.700 -0.279 0.000 2.381 123 N HA 0.297 5.036 4.740 -0.002 0.000 0.254 123 N C -2.495 172.621 175.510 -0.657 0.000 1.264 123 N CA -1.477 51.124 53.050 -0.748 0.000 0.942 123 N CB -0.340 37.401 38.487 -1.245 0.000 1.190 123 N HN 0.095 nan 8.380 nan 0.000 0.495 124 P HA -0.097 nan 4.420 nan 0.000 0.226 124 P C 0.751 177.808 177.300 -0.404 0.000 1.153 124 P CA 0.991 63.702 63.100 -0.648 0.000 0.777 124 P CB 0.133 31.270 31.700 -0.939 0.000 0.794 125 E N 0.350 120.223 120.200 -0.544 0.000 2.268 125 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 125 E C 1.937 178.459 176.600 -0.130 0.000 0.995 125 E CA 0.756 57.024 56.400 -0.221 0.000 0.836 125 E CB -0.158 29.445 29.700 -0.163 0.000 0.763 125 E HN 0.092 nan 8.360 nan 0.000 0.491 126 K N 0.292 120.593 120.400 -0.165 0.000 2.147 126 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 126 K C 1.461 178.034 176.600 -0.045 0.000 1.049 126 K CA 1.333 57.565 56.287 -0.091 0.000 0.936 126 K CB 0.136 32.575 32.500 -0.100 0.000 0.722 126 K HN 0.151 nan 8.250 nan 0.000 0.446 127 Q N -1.114 118.665 119.800 -0.034 0.000 2.246 127 Q HA 0.133 4.472 4.340 -0.002 0.000 0.202 127 Q C 0.339 176.361 176.000 0.037 0.000 0.883 127 Q CA 0.347 56.172 55.803 0.038 0.000 0.952 127 Q CB 1.140 29.952 28.738 0.124 0.000 1.078 127 Q HN 0.580 nan 8.270 nan 0.000 0.493 128 G N 1.197 109.997 108.800 0.001 0.000 2.157 128 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.248 128 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.248 128 G C -0.181 174.705 174.900 -0.023 0.000 0.979 128 G CA -0.360 44.736 45.100 -0.006 0.000 0.650 128 G HN 0.432 nan 8.290 nan 0.000 0.529 129 F N 2.445 122.260 119.950 -0.225 0.000 2.538 129 F HA 0.525 5.052 4.527 -0.001 0.000 0.371 129 F C 1.090 176.858 175.800 -0.052 0.000 1.087 129 F CA 0.724 58.567 58.000 -0.261 0.000 1.250 129 F CB 0.615 39.388 39.000 -0.379 0.000 1.110 129 F HN 0.231 nan 8.300 nan 0.000 0.570 130 G N 5.316 113.882 108.800 -0.390 0.000 2.511 130 G HA2 0.632 4.591 3.960 -0.002 0.000 0.316 130 G HA3 0.632 4.591 3.960 -0.002 0.000 0.316 130 G C -1.430 173.452 174.900 -0.030 0.000 1.210 130 G CA -1.054 43.971 45.100 -0.125 0.000 0.969 130 G HN 0.896 nan 8.290 nan 0.000 0.492 131 R N -0.990 119.577 120.500 0.111 0.000 2.651 131 R HA 0.368 4.707 4.340 -0.002 0.000 0.278 131 R C -1.114 175.272 176.300 0.143 0.000 1.010 131 R CA -0.887 55.284 56.100 0.118 0.000 0.896 131 R CB 1.150 31.510 30.300 0.101 0.000 1.211 131 R HN 0.657 nan 8.270 nan 0.000 0.456 132 H N 1.240 120.269 119.070 -0.068 0.000 2.732 132 H HA 0.151 4.707 4.556 -0.000 0.000 0.351 132 H C 0.761 176.051 175.328 -0.063 0.000 1.090 132 H CA -0.053 55.956 56.048 -0.064 0.000 1.431 132 H CB 1.995 31.717 29.762 -0.067 0.000 1.447 132 H HN 0.536 nan 8.280 nan 0.000 0.582 133 V N -0.664 119.272 119.914 0.036 0.000 3.276 133 V HA 0.042 4.161 4.120 -0.002 0.000 0.319 133 V C 0.393 176.480 176.094 -0.011 0.000 1.476 133 V CA -0.556 61.744 62.300 0.000 0.000 1.097 133 V CB 0.300 32.116 31.823 -0.012 0.000 0.988 133 V HN 0.696 nan 8.190 nan 0.000 0.473 134 D N 0.425 120.817 120.400 -0.013 0.000 2.360 134 D HA 0.009 4.648 4.640 -0.002 0.000 0.242 134 D C 0.865 177.161 176.300 -0.007 0.000 1.184 134 D CA 0.026 54.013 54.000 -0.021 0.000 0.930 134 D CB 2.081 42.859 40.800 -0.037 0.000 1.161 134 D HN 0.324 nan 8.370 nan 0.000 0.447 135 E N -0.147 120.047 120.200 -0.011 0.000 2.110 135 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 135 E C 1.718 178.315 176.600 -0.005 0.000 0.988 135 E CA 1.184 57.578 56.400 -0.009 0.000 0.804 135 E CB 0.148 29.841 29.700 -0.011 0.000 0.745 135 E HN 0.652 nan 8.360 nan 0.000 0.458 136 E N -0.887 119.313 120.200 -0.000 0.000 2.086 136 E HA -0.095 4.255 4.350 -0.002 0.000 0.190 136 E C 1.438 178.044 176.600 0.009 0.000 0.975 136 E CA 1.552 57.954 56.400 0.003 0.000 0.813 136 E CB 0.241 29.944 29.700 0.004 0.000 0.768 136 E HN 0.307 nan 8.360 nan 0.000 0.457 137 T N -2.777 111.797 114.554 0.034 0.000 3.091 137 T HA 0.345 4.694 4.350 -0.002 0.000 0.277 137 T C 0.604 175.330 174.700 0.043 0.000 0.996 137 T CA -0.046 62.082 62.100 0.047 0.000 0.897 137 T CB 0.803 69.751 68.868 0.134 0.000 1.109 137 T HN 0.118 nan 8.240 nan 0.000 0.534 138 G N 1.524 110.346 108.800 0.036 0.000 2.572 138 G HA2 0.557 4.516 3.960 -0.002 0.000 0.261 138 G HA3 0.557 4.516 3.960 -0.002 0.000 0.261 138 G C -0.249 174.632 174.900 -0.032 0.000 1.197 138 G CA -0.043 45.072 45.100 0.025 0.000 0.870 138 G HN 0.931 nan 8.290 nan 0.000 0.548 139 V N -1.549 118.328 119.914 -0.061 0.000 3.141 139 V HA 0.958 5.077 4.120 -0.002 0.000 0.312 139 V C 0.711 176.725 176.094 -0.135 0.000 1.157 139 V CA -0.387 61.847 62.300 -0.111 0.000 1.041 139 V CB 1.272 32.998 31.823 -0.163 0.000 1.071 139 V HN 1.140 nan 8.190 nan 0.000 0.441 140 G N 0.381 109.090 108.800 -0.150 0.000 2.651 140 G HA2 0.354 4.313 3.960 -0.002 0.000 0.260 140 G HA3 0.354 4.313 3.960 -0.002 0.000 0.260 140 G C -0.178 174.581 174.900 -0.234 0.000 1.216 140 G CA -0.754 44.260 45.100 -0.143 0.000 0.913 140 G HN 0.944 nan 8.290 nan 0.000 0.535 141 K N -0.731 119.578 120.400 -0.151 0.000 2.380 141 K HA 0.012 4.331 4.320 -0.002 0.000 0.267 141 K C -0.432 176.070 176.600 -0.164 0.000 0.990 141 K CA 0.279 56.486 56.287 -0.134 0.000 0.946 141 K CB 0.660 33.152 32.500 -0.013 0.000 0.937 141 K HN 0.490 nan 8.250 nan 0.000 0.491 142 W N 3.254 124.539 121.300 -0.025 0.000 2.218 142 W HA 0.106 4.764 4.660 -0.004 0.000 0.326 142 W C 0.457 176.897 176.519 -0.131 0.000 1.276 142 W CA -0.946 56.319 57.345 -0.133 0.000 1.210 142 W CB 0.126 29.427 29.460 -0.265 0.000 1.143 142 W HN 0.393 nan 8.180 nan 0.000 0.563 143 F N 0.704 120.861 119.950 0.345 0.000 2.629 143 F HA 0.039 4.567 4.527 0.001 0.000 0.369 143 F C 0.739 176.679 175.800 0.234 0.000 1.125 143 F CA -0.771 57.360 58.000 0.218 0.000 1.330 143 F CB 0.163 39.252 39.000 0.148 0.000 1.071 143 F HN 0.297 nan 8.300 nan 0.000 0.595 144 E N 2.982 123.399 120.200 0.362 0.000 2.408 144 E HA 0.171 4.520 4.350 -0.002 0.000 0.259 144 E C -2.199 174.705 176.600 0.506 0.000 1.110 144 E CA -1.609 54.973 56.400 0.302 0.000 0.929 144 E CB 0.026 29.856 29.700 0.216 0.000 0.971 144 E HN 0.415 nan 8.360 nan 0.000 0.438 145 P HA -0.031 nan 4.420 nan 0.000 0.265 145 P C -0.707 176.827 177.300 0.391 0.000 1.187 145 P CA 0.625 63.928 63.100 0.338 0.000 0.766 145 P CB 0.128 31.926 31.700 0.164 0.000 0.820 146 F N 0.072 120.118 119.950 0.159 0.000 2.664 146 F HA 0.764 5.289 4.527 -0.002 0.000 0.317 146 F C -0.842 174.985 175.800 0.045 0.000 1.108 146 F CA -1.447 56.601 58.000 0.079 0.000 0.957 146 F CB 1.586 40.589 39.000 0.005 0.000 1.365 146 F HN 0.203 nan 8.300 nan 0.000 0.475 147 K N 1.054 121.526 120.400 0.120 0.000 2.340 147 K HA 0.867 5.186 4.320 -0.002 0.000 0.244 147 K C -1.616 175.003 176.600 0.032 0.000 0.973 147 K CA -0.967 55.248 56.287 -0.120 0.000 0.828 147 K CB 2.620 34.972 32.500 -0.248 0.000 1.226 147 K HN 1.030 nan 8.250 nan 0.000 0.437 148 V N -1.908 117.946 119.914 -0.100 0.000 2.925 148 V HA 0.565 4.684 4.120 -0.002 0.000 0.311 148 V C -1.441 174.445 176.094 -0.347 0.000 1.104 148 V CA -0.813 61.402 62.300 -0.141 0.000 0.954 148 V CB 1.983 33.795 31.823 -0.018 0.000 1.022 148 V HN 0.897 nan 8.190 nan 0.000 0.427 149 D N 1.813 121.924 120.400 -0.482 0.000 2.619 149 D HA 0.636 5.275 4.640 -0.002 0.000 0.241 149 D C -1.691 174.218 176.300 -0.651 0.000 1.087 149 D CA 0.004 53.752 54.000 -0.420 0.000 0.851 149 D CB 2.744 43.419 40.800 -0.208 0.000 1.474 149 D HN 0.678 nan 8.370 nan 0.000 0.478 150 Y N 0.083 120.328 120.300 -0.090 0.000 2.553 150 Y HA 0.356 4.905 4.550 -0.002 0.000 0.347 150 Y C 0.190 176.148 175.900 0.097 0.000 1.019 150 Y CA -0.929 57.159 58.100 -0.021 0.000 1.032 150 Y CB 2.132 40.538 38.460 -0.090 0.000 1.284 150 Y HN -0.116 nan 8.280 nan 0.000 0.466 151 K N 2.852 123.428 120.400 0.294 0.000 2.270 151 K HA 0.711 5.030 4.320 -0.002 0.000 0.255 151 K C -1.522 175.331 176.600 0.421 0.000 0.936 151 K CA -0.724 55.737 56.287 0.290 0.000 0.809 151 K CB 2.330 34.918 32.500 0.146 0.000 1.131 151 K HN 0.586 nan 8.250 nan 0.000 0.427 152 F N -1.377 118.666 119.950 0.155 0.000 2.711 152 F HA 0.502 5.028 4.527 -0.002 0.000 0.313 152 F C -1.528 174.398 175.800 0.211 0.000 1.141 152 F CA -1.387 56.711 58.000 0.163 0.000 0.941 152 F CB 1.081 40.176 39.000 0.158 0.000 1.349 152 F HN 0.155 nan 8.300 nan 0.000 0.464 153 K N 1.666 122.193 120.400 0.211 0.000 2.293 153 K HA 0.289 4.608 4.320 -0.002 0.000 0.267 153 K C -1.896 174.861 176.600 0.262 0.000 1.010 153 K CA -0.751 55.608 56.287 0.121 0.000 0.875 153 K CB 1.593 34.170 32.500 0.129 0.000 1.106 153 K HN 0.685 nan 8.250 nan 0.000 0.450 154 Y N 2.816 123.115 120.300 -0.001 0.000 2.383 154 Y HA 0.044 4.594 4.550 -0.001 0.000 0.344 154 Y C 0.901 176.864 175.900 0.104 0.000 0.986 154 Y CA -0.318 57.814 58.100 0.052 0.000 1.175 154 Y CB 0.763 39.066 38.460 -0.262 0.000 1.152 154 Y HN 0.678 nan 8.280 nan 0.000 0.511 155 T N 1.756 116.165 114.554 -0.242 0.000 3.105 155 T HA 0.580 4.930 4.350 -0.002 0.000 0.253 155 T C 0.584 175.020 174.700 -0.440 0.000 1.047 155 T CA 0.141 62.097 62.100 -0.240 0.000 0.944 155 T CB -0.573 68.267 68.868 -0.046 0.000 1.016 155 T HN 1.252 nan 8.240 nan 0.000 0.544 156 G N 0.643 108.803 108.800 -1.068 0.000 2.459 156 G HA2 0.148 4.108 3.960 -0.002 0.000 0.685 156 G HA3 0.148 4.108 3.960 -0.002 0.000 0.685 156 G C -0.483 174.241 174.900 -0.295 0.000 1.303 156 G CA -0.571 44.088 45.100 -0.734 0.000 0.907 156 G HN 0.453 nan 8.290 nan 0.000 0.632 157 T N 1.442 116.007 114.554 0.018 0.000 2.853 157 T HA 0.499 4.848 4.350 -0.002 0.000 0.298 157 T C -0.321 174.452 174.700 0.123 0.000 0.978 157 T CA -0.078 62.133 62.100 0.185 0.000 1.152 157 T CB 0.755 69.721 68.868 0.162 0.000 0.914 157 T HN 0.506 nan 8.240 nan 0.000 0.539 158 P HA 0.227 nan 4.420 nan 0.000 0.257 158 P C 0.136 177.477 177.300 0.068 0.000 1.325 158 P CA -0.300 62.862 63.100 0.103 0.000 0.850 158 P CB 0.239 32.008 31.700 0.114 0.000 1.324 159 K N 0.000 120.442 120.400 0.071 0.000 2.780 159 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 159 K CA 0.000 56.315 56.287 0.046 0.000 0.838 159 K CB 0.000 32.529 32.500 0.049 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543