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 1mup_1_A DATA FIRST_RESID 5 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEN DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.652 176.600 0.086 0.000 1.382 5 E CA 0.000 56.481 56.400 0.135 0.000 0.976 5 E CB 0.000 29.807 29.700 0.178 0.000 0.812 6 E N -0.128 120.104 120.200 0.053 0.000 2.242 6 E HA 0.815 5.163 4.350 -0.003 0.000 0.275 6 E C -0.127 176.471 176.600 -0.004 0.000 1.002 6 E CA -0.543 55.848 56.400 -0.015 0.000 0.841 6 E CB 2.050 31.791 29.700 0.068 0.000 1.109 6 E HN 1.142 nan 8.360 nan 0.000 0.394 7 A N 1.511 124.276 122.820 -0.091 0.000 2.594 7 A HA 0.414 4.733 4.320 -0.003 0.000 0.296 7 A C -0.937 176.597 177.584 -0.083 0.000 1.061 7 A CA -0.642 51.393 52.037 -0.004 0.000 0.689 7 A CB 1.910 21.000 19.000 0.150 0.000 1.280 7 A HN 0.417 nan 8.150 nan 0.000 0.406 8 S N -0.007 115.636 115.700 -0.095 0.000 2.617 8 S HA 0.537 5.006 4.470 -0.003 0.000 0.283 8 S C 1.354 175.680 174.600 -0.457 0.000 1.189 8 S CA 0.258 58.334 58.200 -0.208 0.000 1.036 8 S CB 1.077 64.222 63.200 -0.090 0.000 1.014 8 S HN 1.721 nan 8.310 nan 0.000 0.522 9 S N 2.638 117.908 115.700 -0.716 0.000 2.446 9 S HA -0.031 4.437 4.470 -0.003 0.000 0.225 9 S C 1.587 176.006 174.600 -0.301 0.000 1.016 9 S CA 0.937 58.515 58.200 -1.037 0.000 0.943 9 S CB -0.686 62.054 63.200 -0.767 0.000 0.786 9 S HN 0.704 nan 8.310 nan 0.000 0.508 10 T N 1.993 116.437 114.554 -0.184 0.000 2.942 10 T HA 0.214 4.562 4.350 -0.003 0.000 0.265 10 T C 1.123 175.810 174.700 -0.021 0.000 1.062 10 T CA 0.803 62.856 62.100 -0.078 0.000 1.139 10 T CB -0.783 68.038 68.868 -0.079 0.000 0.883 10 T HN 0.643 nan 8.240 nan 0.000 0.468 11 G N 0.620 109.413 108.800 -0.011 0.000 2.559 11 G HA2 0.126 4.084 3.960 -0.003 0.000 0.235 11 G HA3 0.126 4.084 3.960 -0.003 0.000 0.235 11 G C 0.651 175.608 174.900 0.095 0.000 1.266 11 G CA -0.373 44.754 45.100 0.045 0.000 0.847 11 G HN 0.129 nan 8.290 nan 0.000 0.583 12 R N -0.198 120.352 120.500 0.083 0.000 2.275 12 R HA -0.013 4.325 4.340 -0.003 0.000 0.199 12 R C 1.859 178.226 176.300 0.111 0.000 0.989 12 R CA 1.069 57.220 56.100 0.085 0.000 1.016 12 R CB -0.275 30.057 30.300 0.053 0.000 0.918 12 R HN 0.819 nan 8.270 nan 0.000 0.473 13 N N -1.220 117.564 118.700 0.140 0.000 2.320 13 N HA 0.000 4.739 4.740 -0.003 0.000 0.237 13 N C -0.773 174.894 175.510 0.262 0.000 1.129 13 N CA -0.460 52.684 53.050 0.158 0.000 0.854 13 N CB 0.083 38.647 38.487 0.128 0.000 1.083 13 N HN -0.064 nan 8.380 nan 0.000 0.504 14 F N 1.835 121.849 119.950 0.108 0.000 2.411 14 F HA 0.291 4.817 4.527 -0.002 0.000 0.355 14 F C 0.045 175.941 175.800 0.160 0.000 1.117 14 F CA -1.243 56.862 58.000 0.175 0.000 1.139 14 F CB 0.845 39.926 39.000 0.136 0.000 1.120 14 F HN 0.074 nan 8.300 nan 0.000 0.493 15 N N 5.740 124.207 118.700 -0.389 0.000 3.229 15 N HA 0.172 4.910 4.740 -0.003 0.000 0.275 15 N C 1.012 176.044 175.510 -0.797 0.000 1.225 15 N CA -0.335 52.392 53.050 -0.538 0.000 1.119 15 N CB 0.506 38.658 38.487 -0.557 0.000 1.392 15 N HN 0.601 nan 8.380 nan 0.000 0.520 16 V N 0.733 120.098 119.914 -0.915 0.000 2.311 16 V HA -0.356 3.763 4.120 -0.003 0.000 0.256 16 V C 2.114 178.055 176.094 -0.255 0.000 1.077 16 V CA 1.834 63.782 62.300 -0.585 0.000 1.067 16 V CB -0.877 30.893 31.823 -0.089 0.000 0.659 16 V HN 0.683 nan 8.190 nan 0.000 0.451 17 E N 0.725 120.781 120.200 -0.241 0.000 2.136 17 E HA -0.334 4.015 4.350 -0.003 0.000 0.208 17 E C 2.034 178.547 176.600 -0.145 0.000 1.035 17 E CA 2.205 58.506 56.400 -0.165 0.000 0.838 17 E CB -0.160 29.440 29.700 -0.168 0.000 0.748 17 E HN 0.706 nan 8.360 nan 0.000 0.459 18 K N 0.210 120.470 120.400 -0.232 0.000 2.555 18 K HA -0.028 4.290 4.320 -0.003 0.000 0.193 18 K C 1.879 178.587 176.600 0.180 0.000 1.032 18 K CA 0.678 56.882 56.287 -0.139 0.000 1.004 18 K CB -0.138 32.087 32.500 -0.459 0.000 0.804 18 K HN 0.451 nan 8.250 nan 0.000 0.496 19 I N -2.424 118.271 120.570 0.208 0.000 3.428 19 I HA -0.007 4.161 4.170 -0.003 0.000 0.286 19 I C 0.411 176.788 176.117 0.432 0.000 1.287 19 I CA -0.240 61.319 61.300 0.432 0.000 1.396 19 I CB -0.304 37.883 38.000 0.311 0.000 1.062 19 I HN 0.000 nan 8.210 nan 0.000 0.471 20 N N 1.615 120.419 118.700 0.174 0.000 2.374 20 N HA 0.364 5.102 4.740 -0.003 0.000 0.241 20 N C 0.507 176.034 175.510 0.029 0.000 1.262 20 N CA 1.479 54.569 53.050 0.066 0.000 0.880 20 N CB 0.297 38.752 38.487 -0.052 0.000 1.105 20 N HN 0.603 nan 8.380 nan 0.000 0.438 21 G N 0.992 109.778 108.800 -0.023 0.000 2.526 21 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.250 21 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.250 21 G C -0.913 173.890 174.900 -0.162 0.000 1.289 21 G CA -0.622 44.407 45.100 -0.117 0.000 0.947 21 G HN 0.735 nan 8.290 nan 0.000 0.517 22 E N -0.325 119.721 120.200 -0.256 0.000 2.344 22 E HA 0.421 4.769 4.350 -0.003 0.000 0.270 22 E C -0.537 175.800 176.600 -0.439 0.000 1.021 22 E CA -0.199 56.045 56.400 -0.260 0.000 0.887 22 E CB 0.409 29.994 29.700 -0.192 0.000 0.997 22 E HN 0.408 nan 8.360 nan 0.000 0.429 23 W N 1.739 122.946 121.300 -0.154 0.000 3.055 23 W HA 0.402 5.060 4.660 -0.002 0.000 0.340 23 W C -0.272 176.150 176.519 -0.161 0.000 1.180 23 W CA -0.610 56.695 57.345 -0.066 0.000 1.077 23 W CB 1.477 30.895 29.460 -0.071 0.000 1.479 23 W HN 0.456 nan 8.180 nan 0.000 0.593 24 H N -0.118 119.230 119.070 0.462 0.000 3.038 24 H HA 0.221 4.776 4.556 -0.003 0.000 0.362 24 H C -1.231 174.319 175.328 0.370 0.000 1.167 24 H CA -0.670 55.581 56.048 0.338 0.000 1.197 24 H CB 2.141 32.045 29.762 0.236 0.000 1.840 24 H HN 0.070 nan 8.280 nan 0.000 0.540 25 T N 4.484 119.296 114.554 0.431 0.000 2.739 25 T HA 0.160 4.508 4.350 -0.003 0.000 0.298 25 T C 1.742 176.507 174.700 0.109 0.000 0.929 25 T CA -0.344 61.859 62.100 0.172 0.000 1.014 25 T CB 0.070 68.881 68.868 -0.095 0.000 0.914 25 T HN 0.352 nan 8.240 nan 0.000 0.509 26 I N 2.689 123.226 120.570 -0.055 0.000 2.729 26 I HA 0.326 4.495 4.170 -0.003 0.000 0.256 26 I C 0.803 176.837 176.117 -0.138 0.000 1.115 26 I CA 0.818 62.085 61.300 -0.054 0.000 1.446 26 I CB -0.096 37.878 38.000 -0.043 0.000 1.176 26 I HN 0.480 nan 8.210 nan 0.000 0.446 27 I N 1.495 121.876 120.570 -0.315 0.000 2.722 27 I HA 0.375 4.543 4.170 -0.003 0.000 0.295 27 I C -1.225 174.679 176.117 -0.355 0.000 1.161 27 I CA -0.452 60.691 61.300 -0.262 0.000 1.032 27 I CB 3.156 41.026 38.000 -0.216 0.000 1.244 27 I HN -0.122 nan 8.210 nan 0.000 0.421 28 L N 4.704 125.842 121.223 -0.142 0.000 2.401 28 L HA 0.947 5.285 4.340 -0.003 0.000 0.266 28 L C -0.607 176.306 176.870 0.071 0.000 0.991 28 L CA -0.676 54.124 54.840 -0.066 0.000 0.818 28 L CB 2.118 44.109 42.059 -0.113 0.000 1.321 28 L HN 0.689 nan 8.230 nan 0.000 0.413 29 A N 1.469 124.353 122.820 0.108 0.000 2.488 29 A HA 0.821 5.139 4.320 -0.003 0.000 0.298 29 A C -1.036 176.580 177.584 0.054 0.000 1.044 29 A CA -0.407 51.681 52.037 0.085 0.000 0.693 29 A CB 2.244 21.306 19.000 0.103 0.000 1.272 29 A HN 0.566 nan 8.150 nan 0.000 0.402 30 S N -0.448 115.273 115.700 0.035 0.000 2.704 30 S HA 0.561 5.029 4.470 -0.003 0.000 0.296 30 S C -0.130 174.489 174.600 0.032 0.000 1.138 30 S CA -0.177 58.050 58.200 0.046 0.000 0.875 30 S CB 1.857 65.076 63.200 0.031 0.000 1.151 30 S HN 0.666 nan 8.310 nan 0.000 0.500 31 D N 0.452 120.885 120.400 0.055 0.000 2.301 31 D HA 0.202 4.841 4.640 -0.003 0.000 0.206 31 D C -0.200 176.106 176.300 0.011 0.000 0.979 31 D CA 0.828 54.854 54.000 0.043 0.000 0.874 31 D CB 0.305 41.156 40.800 0.085 0.000 0.968 31 D HN 0.390 nan 8.370 nan 0.000 0.510 32 K N 1.267 121.652 120.400 -0.024 0.000 2.432 32 K HA 0.299 4.617 4.320 -0.003 0.000 0.226 32 K C 0.871 177.396 176.600 -0.124 0.000 1.057 32 K CA -0.346 55.874 56.287 -0.113 0.000 1.034 32 K CB 1.495 33.830 32.500 -0.274 0.000 1.561 32 K HN -0.060 nan 8.250 nan 0.000 0.492 33 R N 1.611 122.069 120.500 -0.069 0.000 2.153 33 R HA -0.239 4.100 4.340 -0.003 0.000 0.252 33 R C 1.652 177.913 176.300 -0.065 0.000 1.158 33 R CA 2.163 58.232 56.100 -0.051 0.000 0.975 33 R CB 0.003 30.286 30.300 -0.029 0.000 0.871 33 R HN 0.654 nan 8.270 nan 0.000 0.450 34 E N 0.484 120.630 120.200 -0.090 0.000 2.267 34 E HA -0.233 4.115 4.350 -0.003 0.000 0.197 34 E C 1.482 178.038 176.600 -0.073 0.000 0.998 34 E CA 1.216 57.569 56.400 -0.078 0.000 0.830 34 E CB -0.138 29.511 29.700 -0.084 0.000 0.751 34 E HN 0.314 nan 8.360 nan 0.000 0.491 35 K N -0.017 120.295 120.400 -0.146 0.000 2.103 35 K HA -0.048 4.270 4.320 -0.003 0.000 0.204 35 K C 1.836 178.467 176.600 0.051 0.000 1.052 35 K CA 0.778 57.013 56.287 -0.086 0.000 0.945 35 K CB 0.087 32.298 32.500 -0.481 0.000 0.722 35 K HN 0.095 nan 8.250 nan 0.000 0.443 36 I N 1.647 122.224 120.570 0.012 0.000 2.761 36 I HA -0.035 4.134 4.170 -0.003 0.000 0.261 36 I C 0.671 176.797 176.117 0.014 0.000 1.198 36 I CA 0.774 62.085 61.300 0.018 0.000 1.482 36 I CB -0.604 37.400 38.000 0.007 0.000 1.100 36 I HN 0.127 nan 8.210 nan 0.000 0.445 37 E N 0.466 120.674 120.200 0.014 0.000 2.391 37 E HA -0.041 4.308 4.350 -0.003 0.000 0.255 37 E C 0.805 177.429 176.600 0.039 0.000 1.187 37 E CA -0.213 56.200 56.400 0.022 0.000 0.941 37 E CB 0.580 30.286 29.700 0.010 0.000 1.010 37 E HN 0.078 nan 8.360 nan 0.000 0.458 38 D N 0.287 120.714 120.400 0.045 0.000 2.268 38 D HA -0.284 4.355 4.640 -0.003 0.000 0.189 38 D C 1.152 177.485 176.300 0.056 0.000 1.010 38 D CA 2.285 56.319 54.000 0.057 0.000 0.862 38 D CB -0.364 40.462 40.800 0.044 0.000 0.943 38 D HN 0.600 nan 8.370 nan 0.000 0.451 39 N N -0.252 118.471 118.700 0.039 0.000 2.389 39 N HA 0.451 5.190 4.740 -0.003 0.000 0.260 39 N C 0.477 176.006 175.510 0.032 0.000 1.191 39 N CA 0.315 53.387 53.050 0.036 0.000 0.885 39 N CB 0.259 38.762 38.487 0.027 0.000 1.162 39 N HN 0.274 nan 8.380 nan 0.000 0.512 40 G N -0.226 108.597 108.800 0.038 0.000 2.448 40 G HA2 0.341 4.299 3.960 -0.003 0.000 0.285 40 G HA3 0.341 4.299 3.960 -0.003 0.000 0.285 40 G C 0.602 175.535 174.900 0.054 0.000 1.176 40 G CA -0.150 44.978 45.100 0.046 0.000 0.852 40 G HN 0.700 nan 8.290 nan 0.000 0.530 41 N N -0.355 118.395 118.700 0.082 0.000 2.230 41 N HA 0.130 4.869 4.740 -0.003 0.000 0.202 41 N C 0.234 175.640 175.510 -0.172 0.000 1.119 41 N CA -0.183 52.863 53.050 -0.007 0.000 0.851 41 N CB 0.171 38.636 38.487 -0.038 0.000 0.990 41 N HN 0.340 nan 8.380 nan 0.000 0.497 42 F N 0.695 120.670 119.950 0.042 0.000 2.695 42 F HA 0.314 4.840 4.527 -0.002 0.000 0.303 42 F C 1.253 176.980 175.800 -0.123 0.000 1.091 42 F CA -0.591 57.417 58.000 0.014 0.000 1.300 42 F CB 0.374 39.450 39.000 0.126 0.000 1.071 42 F HN -0.024 nan 8.300 nan 0.000 0.578 43 R N 1.974 122.451 120.500 -0.038 0.000 4.576 43 R HA 0.229 4.567 4.340 -0.003 0.000 0.185 43 R C -0.820 175.307 176.300 -0.289 0.000 1.837 43 R CA 0.018 56.038 56.100 -0.133 0.000 1.520 43 R CB -0.711 29.575 30.300 -0.024 0.000 1.403 43 R HN 0.244 nan 8.270 nan 0.000 0.831 44 L N 1.841 122.809 121.223 -0.425 0.000 2.334 44 L HA 0.436 4.775 4.340 -0.003 0.000 0.275 44 L C -0.541 176.014 176.870 -0.526 0.000 1.036 44 L CA -0.837 53.701 54.840 -0.503 0.000 0.807 44 L CB 1.333 42.871 42.059 -0.869 0.000 1.231 44 L HN 0.163 nan 8.230 nan 0.000 0.438 45 F N 2.892 122.722 119.950 -0.200 0.000 2.332 45 F HA 0.294 4.820 4.527 -0.002 0.000 0.368 45 F C 0.169 175.944 175.800 -0.041 0.000 1.110 45 F CA -0.682 57.204 58.000 -0.190 0.000 1.087 45 F CB 1.246 39.983 39.000 -0.438 0.000 1.235 45 F HN 0.210 nan 8.300 nan 0.000 0.470 46 L N 3.656 125.031 121.223 0.253 0.000 2.525 46 L HA 0.048 4.386 4.340 -0.003 0.000 0.278 46 L C 0.699 177.578 176.870 0.014 0.000 1.218 46 L CA 0.912 55.836 54.840 0.139 0.000 0.878 46 L CB 0.443 42.492 42.059 -0.018 0.000 1.127 46 L HN 0.724 nan 8.230 nan 0.000 0.492 47 E N 2.207 122.346 120.200 -0.101 0.000 2.279 47 E HA 0.150 4.498 4.350 -0.003 0.000 0.199 47 E C -0.611 175.922 176.600 -0.111 0.000 0.893 47 E CA 0.270 56.629 56.400 -0.068 0.000 0.978 47 E CB 0.443 30.157 29.700 0.023 0.000 0.964 47 E HN 0.792 nan 8.360 nan 0.000 0.486 48 Q N 0.038 119.754 119.800 -0.140 0.000 2.578 48 Q HA 0.483 4.822 4.340 -0.003 0.000 0.284 48 Q C -1.284 174.661 176.000 -0.092 0.000 0.960 48 Q CA -0.588 55.171 55.803 -0.074 0.000 0.809 48 Q CB 1.489 30.195 28.738 -0.053 0.000 1.462 48 Q HN -0.031 nan 8.270 nan 0.000 0.392 49 I N 1.197 121.778 120.570 0.017 0.000 2.378 49 I HA 0.338 4.507 4.170 -0.003 0.000 0.291 49 I C -1.019 175.126 176.117 0.046 0.000 0.992 49 I CA -0.719 60.581 61.300 0.000 0.000 1.154 49 I CB 1.450 39.483 38.000 0.055 0.000 1.315 49 I HN 0.656 nan 8.210 nan 0.000 0.448 50 H N 5.318 124.358 119.070 -0.050 0.000 2.623 50 H HA 0.417 4.971 4.556 -0.003 0.000 0.299 50 H C -0.803 174.513 175.328 -0.020 0.000 1.052 50 H CA -0.446 55.583 56.048 -0.032 0.000 1.231 50 H CB 1.072 30.813 29.762 -0.035 0.000 1.389 50 H HN 0.302 nan 8.280 nan 0.000 0.469 51 V N 6.983 126.937 119.914 0.067 0.000 2.572 51 V HA 0.092 4.211 4.120 -0.003 0.000 0.291 51 V C 0.354 176.507 176.094 0.098 0.000 1.039 51 V CA -0.034 62.304 62.300 0.063 0.000 1.055 51 V CB 0.455 32.291 31.823 0.021 0.000 0.969 51 V HN 0.616 nan 8.190 nan 0.000 0.482 52 L N 2.661 123.945 121.223 0.102 0.000 2.260 52 L HA 0.599 4.937 4.340 -0.003 0.000 0.265 52 L C 1.763 178.684 176.870 0.085 0.000 1.015 52 L CA -0.315 54.584 54.840 0.097 0.000 0.826 52 L CB 0.727 42.837 42.059 0.086 0.000 1.373 52 L HN 0.686 nan 8.230 nan 0.000 0.450 53 E N 0.413 120.653 120.200 0.067 0.000 2.045 53 E HA -0.250 4.098 4.350 -0.003 0.000 0.212 53 E C 1.245 177.886 176.600 0.068 0.000 1.039 53 E CA 2.536 58.968 56.400 0.054 0.000 0.860 53 E CB -0.661 nan 29.700 nan 0.000 0.776 53 E HN 0.767 nan 8.360 nan 0.000 0.467 54 N N -0.579 118.165 118.700 0.074 0.000 2.197 54 N HA 0.113 4.852 4.740 -0.003 0.000 0.201 54 N C -0.071 175.525 175.510 0.144 0.000 1.148 54 N CA 0.542 53.641 53.050 0.082 0.000 0.883 54 N CB 0.977 39.492 38.487 0.047 0.000 1.012 54 N HN 0.393 nan 8.380 nan 0.000 0.507 55 S N 0.260 116.051 115.700 0.152 0.000 2.801 55 S HA 0.660 5.128 4.470 -0.003 0.000 0.312 55 S C -0.893 173.803 174.600 0.159 0.000 1.112 55 S CA -0.547 57.765 58.200 0.186 0.000 0.943 55 S CB 2.058 65.329 63.200 0.118 0.000 1.269 55 S HN 0.003 nan 8.310 nan 0.000 0.558 56 L N 0.974 122.258 121.223 0.102 0.000 2.493 56 L HA 0.596 4.934 4.340 -0.003 0.000 0.265 56 L C -1.596 175.279 176.870 0.008 0.000 0.954 56 L CA -0.345 54.508 54.840 0.021 0.000 0.844 56 L CB 1.979 43.972 42.059 -0.110 0.000 1.302 56 L HN 0.521 nan 8.230 nan 0.000 0.405 57 V N 5.420 125.331 119.914 -0.004 0.000 2.435 57 V HA 0.526 4.644 4.120 -0.003 0.000 0.290 57 V C -0.384 175.632 176.094 -0.131 0.000 1.030 57 V CA -0.506 61.766 62.300 -0.047 0.000 0.881 57 V CB 1.670 33.469 31.823 -0.040 0.000 0.983 57 V HN 0.521 nan 8.190 nan 0.000 0.445 58 L N 5.988 127.062 121.223 -0.248 0.000 2.316 58 L HA 0.581 4.920 4.340 -0.003 0.000 0.280 58 L C -0.126 176.340 176.870 -0.673 0.000 1.006 58 L CA -0.589 53.926 54.840 -0.542 0.000 0.836 58 L CB 1.256 42.850 42.059 -0.775 0.000 1.221 58 L HN 0.485 nan 8.230 nan 0.000 0.418 59 K N 4.035 124.120 120.400 -0.526 0.000 2.206 59 K HA 0.718 5.036 4.320 -0.003 0.000 0.264 59 K C -1.134 175.205 176.600 -0.435 0.000 0.967 59 K CA -0.429 55.650 56.287 -0.347 0.000 0.844 59 K CB 1.943 34.358 32.500 -0.142 0.000 1.099 59 K HN 0.210 nan 8.250 nan 0.000 0.441 60 F N 0.529 120.440 119.950 -0.064 0.000 2.814 60 F HA 0.444 4.970 4.527 -0.003 0.000 0.353 60 F C 0.559 176.358 175.800 -0.002 0.000 1.177 60 F CA -0.980 56.966 58.000 -0.091 0.000 1.036 60 F CB 0.983 39.883 39.000 -0.167 0.000 1.455 60 F HN 0.527 nan 8.300 nan 0.000 0.520 61 H N -2.032 117.234 119.070 0.328 0.000 3.008 61 H HA 0.586 5.140 4.556 -0.002 0.000 0.354 61 H C -1.902 173.556 175.328 0.216 0.000 1.252 61 H CA -0.802 55.368 56.048 0.203 0.000 1.117 61 H CB 1.583 31.429 29.762 0.140 0.000 1.857 61 H HN 0.568 nan 8.280 nan 0.000 0.547 62 T N 0.661 115.410 114.554 0.324 0.000 2.942 62 T HA 0.538 4.887 4.350 -0.003 0.000 0.289 62 T C -1.204 173.702 174.700 0.343 0.000 1.044 62 T CA -0.578 61.687 62.100 0.276 0.000 1.023 62 T CB 1.226 70.171 68.868 0.128 0.000 1.123 62 T HN 0.436 nan 8.240 nan 0.000 0.512 63 V N 2.612 122.693 119.914 0.279 0.000 2.509 63 V HA 0.647 4.765 4.120 -0.003 0.000 0.289 63 V C 0.176 176.337 176.094 0.111 0.000 1.026 63 V CA -1.028 61.366 62.300 0.157 0.000 0.872 63 V CB 1.261 33.129 31.823 0.075 0.000 1.017 63 V HN 1.002 nan 8.190 nan 0.000 0.436 64 R N 2.093 122.635 120.500 0.071 0.000 2.369 64 R HA 0.577 4.915 4.340 -0.003 0.000 0.310 64 R C 0.102 176.419 176.300 0.029 0.000 1.141 64 R CA -0.401 55.729 56.100 0.050 0.000 1.116 64 R CB -0.554 29.770 30.300 0.041 0.000 1.135 64 R HN 0.814 nan 8.270 nan 0.000 0.529 65 D N 2.729 123.145 120.400 0.027 0.000 2.828 65 D HA -0.180 4.458 4.640 -0.003 0.000 0.241 65 D C 0.146 176.445 176.300 -0.002 0.000 1.142 65 D CA 1.732 55.740 54.000 0.012 0.000 0.755 65 D CB -1.199 39.608 40.800 0.012 0.000 1.014 65 D HN 0.918 nan 8.370 nan 0.000 0.420 66 E N -2.375 117.817 120.200 -0.013 0.000 3.562 66 E HA -0.339 4.009 4.350 -0.003 0.000 0.298 66 E C 0.409 176.982 176.600 -0.044 0.000 0.830 66 E CA 1.515 57.893 56.400 -0.037 0.000 1.013 66 E CB -0.720 28.957 29.700 -0.039 0.000 1.510 66 E HN 0.701 nan 8.360 nan 0.000 0.463 67 E N 0.311 120.496 120.200 -0.025 0.000 2.197 67 E HA 0.330 4.678 4.350 -0.003 0.000 0.281 67 E C -0.738 175.845 176.600 -0.028 0.000 0.995 67 E CA -0.600 55.782 56.400 -0.030 0.000 0.808 67 E CB 0.971 30.664 29.700 -0.012 0.000 1.093 67 E HN 0.161 nan 8.360 nan 0.000 0.394 68 c N 2.575 121.135 118.600 -0.066 0.000 2.364 68 c HA 0.635 5.204 4.570 -0.003 0.000 0.356 68 c C -0.444 173.646 174.090 0.000 0.000 1.201 68 c CA -0.611 55.677 56.329 -0.068 0.000 2.227 68 c CB 0.898 43.229 42.510 -0.299 0.000 2.387 68 c HN 0.642 nan 8.230 nan 0.000 0.546 69 S N 1.617 117.370 115.700 0.088 0.000 2.614 69 S HA 0.347 4.815 4.470 -0.003 0.000 0.288 69 S C -1.077 173.631 174.600 0.181 0.000 1.137 69 S CA -0.622 57.639 58.200 0.102 0.000 0.992 69 S CB 1.174 64.422 63.200 0.081 0.000 1.026 69 S HN 0.700 nan 8.310 nan 0.000 0.486 70 E N 1.926 122.213 120.200 0.145 0.000 2.338 70 E HA 0.429 4.777 4.350 -0.003 0.000 0.272 70 E C -0.666 176.014 176.600 0.133 0.000 1.029 70 E CA -0.179 56.316 56.400 0.157 0.000 0.872 70 E CB 1.361 31.124 29.700 0.104 0.000 1.015 70 E HN 0.601 nan 8.360 nan 0.000 0.417 71 L N 1.089 122.408 121.223 0.159 0.000 2.513 71 L HA 0.354 4.692 4.340 -0.003 0.000 0.261 71 L C -1.207 175.778 176.870 0.192 0.000 0.945 71 L CA -0.225 54.713 54.840 0.163 0.000 0.848 71 L CB 2.073 44.222 42.059 0.150 0.000 1.334 71 L HN 0.318 nan 8.230 nan 0.000 0.407 72 S N 5.005 120.780 115.700 0.125 0.000 2.521 72 S HA 0.833 5.302 4.470 -0.003 0.000 0.295 72 S C -0.829 173.817 174.600 0.076 0.000 1.098 72 S CA -0.613 57.615 58.200 0.048 0.000 0.999 72 S CB 1.757 64.964 63.200 0.012 0.000 1.034 72 S HN 0.586 nan 8.310 nan 0.000 0.483 73 M N 2.067 121.698 119.600 0.052 0.000 2.631 73 M HA 0.627 5.105 4.480 -0.003 0.000 0.288 73 M C -1.430 174.900 176.300 0.049 0.000 1.260 73 M CA -1.058 54.296 55.300 0.090 0.000 0.842 73 M CB 2.012 34.697 32.600 0.142 0.000 1.743 73 M HN 0.208 nan 8.290 nan 0.000 0.461 74 V N 1.425 121.388 119.914 0.081 0.000 2.376 74 V HA 0.702 4.820 4.120 -0.003 0.000 0.287 74 V C -0.338 175.833 176.094 0.128 0.000 1.015 74 V CA -0.727 61.620 62.300 0.078 0.000 0.834 74 V CB 1.264 33.131 31.823 0.072 0.000 1.001 74 V HN 0.930 nan 8.190 nan 0.000 0.428 75 A N 4.064 126.976 122.820 0.153 0.000 2.301 75 A HA 0.735 5.053 4.320 -0.003 0.000 0.312 75 A C -0.412 177.329 177.584 0.263 0.000 1.182 75 A CA -0.514 51.670 52.037 0.245 0.000 0.826 75 A CB 0.496 19.702 19.000 0.343 0.000 1.134 75 A HN 0.751 nan 8.150 nan 0.000 0.501 76 D N 1.161 121.721 120.400 0.266 0.000 2.299 76 D HA 0.245 4.883 4.640 -0.003 0.000 0.243 76 D C -0.548 175.845 176.300 0.154 0.000 0.982 76 D CA -0.493 53.651 54.000 0.239 0.000 0.924 76 D CB 1.288 42.170 40.800 0.136 0.000 1.238 76 D HN 0.437 nan 8.370 nan 0.000 0.484 77 K N 1.310 121.687 120.400 -0.039 0.000 2.361 77 K HA 0.077 4.396 4.320 -0.003 0.000 0.283 77 K C 0.759 177.198 176.600 -0.268 0.000 1.078 77 K CA 0.152 56.191 56.287 -0.413 0.000 1.041 77 K CB 0.041 32.397 32.500 -0.239 0.000 0.932 77 K HN 0.456 nan 8.250 nan 0.000 0.462 78 T N -0.516 113.850 114.554 -0.313 0.000 2.771 78 T HA 0.070 4.418 4.350 -0.003 0.000 0.290 78 T C 1.197 175.817 174.700 -0.134 0.000 1.005 78 T CA -0.529 61.492 62.100 -0.131 0.000 0.944 78 T CB 0.784 69.618 68.868 -0.058 0.000 1.147 78 T HN 0.525 nan 8.240 nan 0.000 0.534 79 E N 0.461 120.619 120.200 -0.070 0.000 2.265 79 E HA 0.047 4.395 4.350 -0.003 0.000 0.196 79 E C 1.047 177.602 176.600 -0.074 0.000 0.996 79 E CA 1.023 57.385 56.400 -0.064 0.000 0.832 79 E CB -0.218 29.462 29.700 -0.034 0.000 0.756 79 E HN 0.757 nan 8.360 nan 0.000 0.491 80 K N 1.364 121.714 120.400 -0.085 0.000 2.312 80 K HA 0.518 4.837 4.320 -0.003 0.000 0.287 80 K C -0.141 176.384 176.600 -0.124 0.000 1.062 80 K CA 0.279 56.516 56.287 -0.083 0.000 0.934 80 K CB 0.483 32.940 32.500 -0.071 0.000 1.027 80 K HN 0.190 nan 8.250 nan 0.000 0.478 81 A N 1.302 124.067 122.820 -0.093 0.000 2.546 81 A HA 0.496 4.814 4.320 -0.003 0.000 0.243 81 A C 1.796 179.322 177.584 -0.097 0.000 1.063 81 A CA 0.983 52.968 52.037 -0.085 0.000 0.757 81 A CB -0.715 18.267 19.000 -0.030 0.000 0.991 81 A HN 2.451 nan 8.150 nan 0.000 0.503 82 G N 1.128 109.869 108.800 -0.099 0.000 2.179 82 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.260 82 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.260 82 G C 0.146 174.988 174.900 -0.097 0.000 0.977 82 G CA 0.745 45.804 45.100 -0.068 0.000 0.641 82 G HN 1.153 nan 8.290 nan 0.000 0.533 83 E N -0.608 119.426 120.200 -0.276 0.000 2.202 83 E HA 0.766 5.114 4.350 -0.003 0.000 0.272 83 E C -0.742 175.488 176.600 -0.617 0.000 0.951 83 E CA -0.985 55.227 56.400 -0.312 0.000 0.813 83 E CB 1.069 30.637 29.700 -0.219 0.000 1.151 83 E HN 0.267 nan 8.360 nan 0.000 0.398 84 Y N 0.174 120.119 120.300 -0.593 0.000 2.655 84 Y HA 0.400 4.948 4.550 -0.002 0.000 0.336 84 Y C -0.482 175.168 175.900 -0.416 0.000 1.154 84 Y CA -0.642 57.147 58.100 -0.518 0.000 1.055 84 Y CB 2.286 40.137 38.460 -1.015 0.000 1.295 84 Y HN 0.621 nan 8.280 nan 0.000 0.465 85 S N 0.223 115.918 115.700 -0.008 0.000 2.667 85 S HA 0.895 5.363 4.470 -0.003 0.000 0.292 85 S C -1.518 173.146 174.600 0.106 0.000 1.126 85 S CA -0.878 57.280 58.200 -0.071 0.000 0.881 85 S CB 2.097 65.215 63.200 -0.138 0.000 1.132 85 S HN 0.813 nan 8.310 nan 0.000 0.492 86 V N 0.766 120.696 119.914 0.026 0.000 3.098 86 V HA 0.614 4.732 4.120 -0.003 0.000 0.294 86 V C -1.460 174.717 176.094 0.138 0.000 1.351 86 V CA -0.491 61.900 62.300 0.151 0.000 0.999 86 V CB 2.229 34.173 31.823 0.203 0.000 1.104 86 V HN 1.204 nan 8.190 nan 0.000 0.438 87 T N 4.493 119.179 114.554 0.219 0.000 2.738 87 T HA 0.639 4.987 4.350 -0.003 0.000 0.298 87 T C -0.970 173.893 174.700 0.272 0.000 0.962 87 T CA -0.154 62.098 62.100 0.254 0.000 0.972 87 T CB 0.367 69.380 68.868 0.242 0.000 0.928 87 T HN 0.921 nan 8.240 nan 0.000 0.474 88 Y N 2.591 122.955 120.300 0.107 0.000 2.313 88 Y HA 0.332 4.880 4.550 -0.003 0.000 0.320 88 Y C -0.269 175.708 175.900 0.129 0.000 1.171 88 Y CA -0.974 57.159 58.100 0.055 0.000 1.093 88 Y CB 1.229 39.676 38.460 -0.021 0.000 1.224 88 Y HN 0.736 nan 8.280 nan 0.000 0.421 89 D N 4.138 124.278 120.400 -0.433 0.000 2.704 89 D HA -0.035 4.603 4.640 -0.003 0.000 0.232 89 D C 0.336 176.725 176.300 0.148 0.000 1.183 89 D CA 2.657 56.573 54.000 -0.140 0.000 0.647 89 D CB -0.905 39.821 40.800 -0.123 0.000 1.013 89 D HN 1.533 nan 8.370 nan 0.000 0.415 90 G N -0.526 108.354 108.800 0.132 0.000 2.447 90 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.220 90 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.220 90 G C -0.747 174.307 174.900 0.258 0.000 1.261 90 G CA -0.406 44.808 45.100 0.190 0.000 1.000 90 G HN 0.613 nan 8.290 nan 0.000 0.515 91 F N 2.761 122.771 119.950 0.100 0.000 2.404 91 F HA 0.674 5.199 4.527 -0.003 0.000 0.354 91 F C -0.028 175.824 175.800 0.086 0.000 1.122 91 F CA -1.007 57.051 58.000 0.096 0.000 1.080 91 F CB 0.963 40.003 39.000 0.067 0.000 1.131 91 F HN 0.483 nan 8.300 nan 0.000 0.471 92 N N 3.709 122.073 118.700 -0.560 0.000 2.296 92 N HA 0.350 5.088 4.740 -0.003 0.000 0.294 92 N C -1.213 173.966 175.510 -0.552 0.000 1.033 92 N CA -0.548 52.251 53.050 -0.418 0.000 0.839 92 N CB 2.139 40.597 38.487 -0.049 0.000 1.395 92 N HN 0.605 nan 8.380 nan 0.000 0.479 93 T N -1.199 113.154 114.554 -0.336 0.000 2.876 93 T HA 0.805 5.153 4.350 -0.003 0.000 0.289 93 T C -0.612 174.155 174.700 0.113 0.000 1.014 93 T CA -0.730 61.278 62.100 -0.154 0.000 0.986 93 T CB 0.907 69.674 68.868 -0.168 0.000 1.021 93 T HN 0.429 nan 8.240 nan 0.000 0.458 94 F N -0.529 119.417 119.950 -0.007 0.000 2.645 94 F HA 0.851 5.376 4.527 -0.002 0.000 0.310 94 F C -0.498 175.365 175.800 0.104 0.000 1.102 94 F CA -0.922 57.100 58.000 0.037 0.000 0.952 94 F CB 1.320 40.314 39.000 -0.010 0.000 1.326 94 F HN 0.889 nan 8.300 nan 0.000 0.456 95 T N -0.799 113.920 114.554 0.274 0.000 2.858 95 T HA 0.806 5.155 4.350 -0.003 0.000 0.285 95 T C -1.056 173.746 174.700 0.170 0.000 1.052 95 T CA -0.851 61.330 62.100 0.135 0.000 1.009 95 T CB 2.005 70.897 68.868 0.040 0.000 1.241 95 T HN 0.726 nan 8.240 nan 0.000 0.542 96 I N 1.806 122.374 120.570 -0.004 0.000 2.495 96 I HA 0.320 4.489 4.170 -0.003 0.000 0.277 96 I C -2.151 173.896 176.117 -0.117 0.000 1.045 96 I CA -2.363 58.898 61.300 -0.065 0.000 1.135 96 I CB 2.438 40.326 38.000 -0.187 0.000 1.241 96 I HN 0.453 nan 8.210 nan 0.000 0.469 97 P HA -0.084 nan 4.420 nan 0.000 0.218 97 P C -0.007 177.278 177.300 -0.024 0.000 1.149 97 P CA 1.100 64.186 63.100 -0.025 0.000 0.817 97 P CB 0.235 31.958 31.700 0.039 0.000 0.785 98 K N -1.595 118.806 120.400 0.001 0.000 2.550 98 K HA 0.576 4.895 4.320 -0.003 0.000 0.252 98 K C -1.427 175.151 176.600 -0.037 0.000 0.943 98 K CA -0.424 55.884 56.287 0.034 0.000 0.806 98 K CB 1.426 34.049 32.500 0.205 0.000 1.289 98 K HN -0.262 nan 8.250 nan 0.000 0.435 99 T N 1.050 115.464 114.554 -0.233 0.000 2.889 99 T HA 0.405 4.754 4.350 -0.003 0.000 0.315 99 T C -1.484 172.762 174.700 -0.756 0.000 1.291 99 T CA -0.466 61.294 62.100 -0.567 0.000 1.028 99 T CB 0.959 69.562 68.868 -0.442 0.000 1.235 99 T HN 0.664 nan 8.240 nan 0.000 0.491 100 D N 1.627 121.484 120.400 -0.904 0.000 2.599 100 D HA 0.084 4.722 4.640 -0.003 0.000 0.249 100 D C 0.536 176.753 176.300 -0.140 0.000 1.313 100 D CA -0.256 53.436 54.000 -0.512 0.000 0.815 100 D CB -0.368 40.157 40.800 -0.457 0.000 1.077 100 D HN 0.639 nan 8.370 nan 0.000 0.492 101 Y N 1.009 121.318 120.300 0.015 0.000 3.092 101 Y HA -0.432 4.117 4.550 -0.003 0.000 0.490 101 Y C 1.206 177.211 175.900 0.176 0.000 0.985 101 Y CA 2.376 60.583 58.100 0.178 0.000 2.980 101 Y CB -1.760 36.751 38.460 0.086 0.000 0.769 101 Y HN 0.320 nan 8.280 nan 0.000 0.556 102 D N -1.784 118.755 120.400 0.232 0.000 2.350 102 D HA 0.159 4.797 4.640 -0.003 0.000 0.213 102 D C 1.218 177.559 176.300 0.067 0.000 1.031 102 D CA 1.069 55.124 54.000 0.092 0.000 0.861 102 D CB -0.067 40.777 40.800 0.074 0.000 0.926 102 D HN 0.649 nan 8.370 nan 0.000 0.520 103 N N -1.754 117.048 118.700 0.170 0.000 2.268 103 N HA 0.176 4.914 4.740 -0.003 0.000 0.256 103 N C -0.779 175.031 175.510 0.500 0.000 1.090 103 N CA -0.360 52.840 53.050 0.250 0.000 0.806 103 N CB 1.047 39.707 38.487 0.288 0.000 1.644 103 N HN 0.138 nan 8.380 nan 0.000 0.544 104 F N 0.443 120.638 119.950 0.408 0.000 2.620 104 F HA 0.747 5.273 4.527 -0.003 0.000 0.320 104 F C -1.492 174.423 175.800 0.193 0.000 1.069 104 F CA -1.201 57.010 58.000 0.353 0.000 0.953 104 F CB 1.302 40.395 39.000 0.155 0.000 1.322 104 F HN -0.217 nan 8.300 nan 0.000 0.479 105 L N 2.682 123.981 121.223 0.127 0.000 2.455 105 L HA 0.676 5.015 4.340 -0.003 0.000 0.264 105 L C -1.839 175.050 176.870 0.032 0.000 0.968 105 L CA -0.687 54.003 54.840 -0.250 0.000 0.827 105 L CB 2.233 43.611 42.059 -1.135 0.000 1.317 105 L HN 0.906 nan 8.230 nan 0.000 0.407 106 M N 4.291 123.935 119.600 0.073 0.000 2.321 106 M HA 0.753 5.232 4.480 -0.003 0.000 0.315 106 M C -0.523 175.837 176.300 0.101 0.000 1.052 106 M CA -0.333 55.032 55.300 0.109 0.000 0.936 106 M CB 2.117 34.854 32.600 0.228 0.000 1.639 106 M HN 0.714 nan 8.290 nan 0.000 0.433 107 A N 1.499 124.402 122.820 0.137 0.000 2.350 107 A HA 0.764 5.083 4.320 -0.003 0.000 0.318 107 A C -1.510 176.163 177.584 0.149 0.000 1.132 107 A CA -0.519 51.600 52.037 0.136 0.000 0.811 107 A CB 1.242 20.300 19.000 0.098 0.000 1.313 107 A HN 0.871 nan 8.150 nan 0.000 0.454 108 H N 1.204 120.303 119.070 0.048 0.000 3.172 108 H HA 0.538 5.093 4.556 -0.002 0.000 0.322 108 H C -2.153 173.203 175.328 0.046 0.000 1.003 108 H CA -0.223 55.823 56.048 -0.002 0.000 1.466 108 H CB 1.022 30.754 29.762 -0.051 0.000 1.673 108 H HN 0.714 nan 8.280 nan 0.000 0.512 109 L N 5.850 126.815 121.223 -0.431 0.000 2.341 109 L HA 0.639 4.977 4.340 -0.003 0.000 0.267 109 L C -1.297 175.365 176.870 -0.347 0.000 1.009 109 L CA -0.923 53.793 54.840 -0.207 0.000 0.819 109 L CB 1.938 43.928 42.059 -0.114 0.000 1.323 109 L HN 0.556 nan 8.230 nan 0.000 0.425 110 I N 3.862 124.304 120.570 -0.214 0.000 2.411 110 I HA 0.305 4.473 4.170 -0.003 0.000 0.284 110 I C -0.686 175.230 176.117 -0.335 0.000 1.012 110 I CA -0.504 60.644 61.300 -0.254 0.000 1.119 110 I CB 1.435 39.387 38.000 -0.079 0.000 1.261 110 I HN 0.586 nan 8.210 nan 0.000 0.448 111 N N 6.869 125.182 118.700 -0.644 0.000 2.419 111 N HA 0.217 4.956 4.740 -0.003 0.000 0.264 111 N C -0.881 174.453 175.510 -0.292 0.000 1.031 111 N CA -0.044 52.628 53.050 -0.630 0.000 0.951 111 N CB 1.121 38.644 38.487 -1.606 0.000 1.101 111 N HN 0.603 nan 8.380 nan 0.000 0.488 112 E N 2.632 122.810 120.200 -0.037 0.000 2.267 112 E HA 0.228 4.577 4.350 -0.003 0.000 0.248 112 E C -1.075 175.604 176.600 0.132 0.000 0.899 112 E CA -0.768 55.672 56.400 0.067 0.000 0.764 112 E CB 1.069 30.846 29.700 0.129 0.000 1.227 112 E HN 0.530 nan 8.360 nan 0.000 0.421 113 K N 1.067 121.542 120.400 0.124 0.000 2.427 113 K HA 0.391 4.709 4.320 -0.003 0.000 0.252 113 K C -0.701 175.956 176.600 0.094 0.000 0.931 113 K CA -0.838 55.524 56.287 0.126 0.000 0.793 113 K CB 1.256 33.843 32.500 0.144 0.000 1.211 113 K HN 0.084 nan 8.250 nan 0.000 0.426 114 D N 2.388 122.832 120.400 0.074 0.000 2.686 114 D HA -0.211 4.427 4.640 -0.003 0.000 0.235 114 D C 0.947 177.276 176.300 0.048 0.000 1.160 114 D CA 2.087 56.118 54.000 0.052 0.000 0.645 114 D CB -1.243 39.585 40.800 0.046 0.000 1.039 114 D HN 1.159 nan 8.370 nan 0.000 0.423 115 G N -0.436 108.394 108.800 0.049 0.000 2.245 115 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.264 115 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.264 115 G C 0.179 175.108 174.900 0.049 0.000 0.985 115 G CA 0.693 45.819 45.100 0.042 0.000 0.625 115 G HN 0.595 nan 8.290 nan 0.000 0.536 116 E N 1.142 121.379 120.200 0.061 0.000 2.301 116 E HA 0.563 4.911 4.350 -0.003 0.000 0.275 116 E C -0.477 176.179 176.600 0.094 0.000 1.030 116 E CA 0.253 56.697 56.400 0.073 0.000 0.852 116 E CB 0.801 30.545 29.700 0.073 0.000 1.060 116 E HN 0.181 nan 8.360 nan 0.000 0.401 117 T N 3.864 118.474 114.554 0.094 0.000 2.906 117 T HA 0.640 4.988 4.350 -0.003 0.000 0.295 117 T C -1.021 173.764 174.700 0.142 0.000 1.075 117 T CA -0.593 61.550 62.100 0.071 0.000 1.005 117 T CB 0.727 69.614 68.868 0.032 0.000 1.136 117 T HN 0.460 nan 8.240 nan 0.000 0.498 118 F N 0.422 120.328 119.950 -0.073 0.000 2.688 118 F HA 0.702 5.227 4.527 -0.002 0.000 0.308 118 F C -1.284 174.436 175.800 -0.132 0.000 1.117 118 F CA -1.235 56.698 58.000 -0.111 0.000 0.976 118 F CB 1.598 40.499 39.000 -0.165 0.000 1.291 118 F HN 0.515 nan 8.300 nan 0.000 0.439 119 Q N 3.535 123.277 119.800 -0.098 0.000 2.256 119 Q HA 0.767 5.105 4.340 -0.003 0.000 0.257 119 Q C -2.110 173.825 176.000 -0.108 0.000 0.936 119 Q CA -0.703 55.009 55.803 -0.153 0.000 0.903 119 Q CB 2.017 30.746 28.738 -0.014 0.000 1.263 119 Q HN 0.976 nan 8.270 nan 0.000 0.440 120 L N 4.348 125.439 121.223 -0.219 0.000 2.470 120 L HA 0.598 4.937 4.340 -0.003 0.000 0.268 120 L C -1.618 175.175 176.870 -0.129 0.000 0.964 120 L CA -0.365 54.420 54.840 -0.091 0.000 0.839 120 L CB 1.796 43.850 42.059 -0.007 0.000 1.276 120 L HN 0.811 nan 8.230 nan 0.000 0.403 121 M N 3.463 123.053 119.600 -0.016 0.000 2.602 121 M HA 0.780 5.259 4.480 -0.003 0.000 0.312 121 M C -0.103 176.278 176.300 0.134 0.000 1.181 121 M CA -0.716 54.631 55.300 0.078 0.000 0.910 121 M CB 2.083 34.755 32.600 0.120 0.000 1.723 121 M HN 0.693 nan 8.290 nan 0.000 0.459 122 G N 1.312 110.118 108.800 0.010 0.000 2.659 122 G HA2 0.686 4.644 3.960 -0.003 0.000 0.296 122 G HA3 0.686 4.644 3.960 -0.003 0.000 0.296 122 G C -2.457 171.948 174.900 -0.825 0.000 1.369 122 G CA -0.527 44.284 45.100 -0.481 0.000 0.937 122 G HN 0.542 nan 8.290 nan 0.000 0.485 123 L N 1.195 121.640 121.223 -1.297 0.000 2.298 123 L HA 0.747 5.085 4.340 -0.003 0.000 0.284 123 L C -1.540 174.836 176.870 -0.824 0.000 1.013 123 L CA -1.105 53.106 54.840 -1.048 0.000 0.824 123 L CB 0.672 42.064 42.059 -1.111 0.000 1.221 123 L HN 0.489 nan 8.230 nan 0.000 0.418 124 Y N 2.991 123.213 120.300 -0.130 0.000 2.485 124 Y HA 0.820 5.368 4.550 -0.003 0.000 0.345 124 Y C 0.702 176.771 175.900 0.282 0.000 0.998 124 Y CA -0.505 57.616 58.100 0.035 0.000 1.059 124 Y CB 2.303 40.704 38.460 -0.099 0.000 1.234 124 Y HN 0.669 nan 8.280 nan 0.000 0.461 125 G N 1.083 110.207 108.800 0.540 0.000 2.600 125 G HA2 0.379 4.337 3.960 -0.003 0.000 0.303 125 G HA3 0.379 4.337 3.960 -0.003 0.000 0.303 125 G C 0.079 175.318 174.900 0.564 0.000 1.253 125 G CA -0.875 44.564 45.100 0.565 0.000 0.974 125 G HN 0.530 nan 8.290 nan 0.000 0.483 126 R N -0.384 120.240 120.500 0.207 0.000 2.235 126 R HA 0.096 4.434 4.340 -0.003 0.000 0.213 126 R C 0.233 176.593 176.300 0.101 0.000 1.059 126 R CA 0.810 56.826 56.100 -0.140 0.000 0.997 126 R CB 0.122 30.237 30.300 -0.308 0.000 0.884 126 R HN 0.587 nan 8.270 nan 0.000 0.462 127 E N -0.726 119.540 120.200 0.110 0.000 2.392 127 E HA 0.227 4.576 4.350 -0.003 0.000 0.269 127 E C -2.291 174.166 176.600 -0.239 0.000 0.924 127 E CA -2.078 54.269 56.400 -0.088 0.000 0.784 127 E CB 1.937 31.604 29.700 -0.056 0.000 1.292 127 E HN -0.275 nan 8.360 nan 0.000 0.447 128 P HA -0.074 nan 4.420 nan 0.000 0.231 128 P C -0.404 176.847 177.300 -0.081 0.000 1.158 128 P CA 1.306 64.203 63.100 -0.339 0.000 0.763 128 P CB 0.292 31.810 31.700 -0.304 0.000 0.805 129 D N -1.850 118.522 120.400 -0.048 0.000 2.661 129 D HA 0.370 5.008 4.640 -0.003 0.000 0.228 129 D C -1.294 175.019 176.300 0.021 0.000 1.210 129 D CA -0.538 53.461 54.000 -0.002 0.000 0.826 129 D CB 1.094 41.889 40.800 -0.010 0.000 1.542 129 D HN -0.260 nan 8.370 nan 0.000 0.447 130 L N 0.773 122.012 121.223 0.027 0.000 2.279 130 L HA 0.538 4.877 4.340 -0.003 0.000 0.262 130 L C 0.679 177.557 176.870 0.014 0.000 1.019 130 L CA -1.092 53.769 54.840 0.036 0.000 0.823 130 L CB 1.770 43.852 42.059 0.039 0.000 1.358 130 L HN 0.579 nan 8.230 nan 0.000 0.432 131 S N -0.838 114.867 115.700 0.009 0.000 2.600 131 S HA 0.072 4.540 4.470 -0.003 0.000 0.265 131 S C 0.990 175.587 174.600 -0.006 0.000 1.325 131 S CA -0.101 58.100 58.200 0.001 0.000 1.002 131 S CB 1.200 64.401 63.200 0.002 0.000 0.921 131 S HN 0.638 nan 8.310 nan 0.000 0.554 132 S N 0.514 116.213 115.700 -0.001 0.000 2.447 132 S HA -0.079 4.389 4.470 -0.003 0.000 0.233 132 S C 0.988 175.584 174.600 -0.006 0.000 1.006 132 S CA 0.824 59.025 58.200 0.001 0.000 0.957 132 S CB -0.541 62.662 63.200 0.004 0.000 0.773 132 S HN 0.770 nan 8.310 nan 0.000 0.507 133 D N 1.563 121.953 120.400 -0.017 0.000 2.178 133 D HA 0.090 4.728 4.640 -0.003 0.000 0.202 133 D C 1.717 177.983 176.300 -0.057 0.000 0.974 133 D CA 0.740 54.722 54.000 -0.029 0.000 0.841 133 D CB -0.144 40.640 40.800 -0.027 0.000 0.953 133 D HN 0.402 nan 8.370 nan 0.000 0.478 134 I N 0.675 121.198 120.570 -0.079 0.000 2.296 134 I HA -0.144 4.025 4.170 -0.003 0.000 0.242 134 I C 2.216 178.313 176.117 -0.033 0.000 1.087 134 I CA 0.632 61.843 61.300 -0.149 0.000 1.393 134 I CB 0.099 37.962 38.000 -0.227 0.000 1.093 134 I HN -0.166 nan 8.210 nan 0.000 0.421 135 K N 0.406 120.806 120.400 0.001 0.000 2.074 135 K HA -0.282 4.036 4.320 -0.003 0.000 0.209 135 K C 2.032 178.700 176.600 0.113 0.000 1.048 135 K CA 1.867 58.208 56.287 0.091 0.000 0.926 135 K CB -0.240 32.291 32.500 0.052 0.000 0.713 135 K HN 0.142 nan 8.250 nan 0.000 0.444 136 E N 1.379 121.600 120.200 0.035 0.000 2.047 136 E HA -0.186 4.163 4.350 -0.003 0.000 0.191 136 E C 2.014 178.608 176.600 -0.010 0.000 0.987 136 E CA 1.375 57.779 56.400 0.007 0.000 0.799 136 E CB -0.041 29.654 29.700 -0.008 0.000 0.752 136 E HN 0.230 nan 8.360 nan 0.000 0.449 137 R N -0.793 119.699 120.500 -0.013 0.000 2.081 137 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 137 R C 2.316 178.616 176.300 0.000 0.000 1.131 137 R CA 1.618 57.703 56.100 -0.025 0.000 0.960 137 R CB -0.716 29.546 30.300 -0.064 0.000 0.856 137 R HN 0.319 nan 8.270 nan 0.000 0.436 138 F N 1.234 121.126 119.950 -0.096 0.000 2.102 138 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 138 F C 2.102 177.876 175.800 -0.044 0.000 1.105 138 F CA 1.525 59.480 58.000 -0.074 0.000 1.239 138 F CB -0.700 38.246 39.000 -0.091 0.000 0.991 138 F HN 0.143 nan 8.300 nan 0.000 0.474 139 A N 0.310 123.005 122.820 -0.208 0.000 1.883 139 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 139 A C 2.083 179.531 177.584 -0.227 0.000 1.186 139 A CA 1.759 53.630 52.037 -0.277 0.000 0.624 139 A CB -0.905 18.032 19.000 -0.105 0.000 0.822 139 A HN 0.529 nan 8.150 nan 0.000 0.444 140 Q N -0.987 118.733 119.800 -0.134 0.000 2.297 140 Q HA -0.128 4.211 4.340 -0.003 0.000 0.208 140 Q C 1.921 177.871 176.000 -0.084 0.000 0.981 140 Q CA 1.073 56.821 55.803 -0.090 0.000 0.876 140 Q CB -0.560 28.147 28.738 -0.051 0.000 0.921 140 Q HN 0.601 nan 8.270 nan 0.000 0.446 141 L N -0.467 120.692 121.223 -0.105 0.000 2.095 141 L HA -0.073 4.266 4.340 -0.003 0.000 0.204 141 L C 2.209 179.103 176.870 0.040 0.000 1.080 141 L CA 1.317 56.146 54.840 -0.018 0.000 0.759 141 L CB -0.596 41.434 42.059 -0.049 0.000 0.914 141 L HN 0.142 nan 8.230 nan 0.000 0.439 142 C N -0.232 118.946 119.300 -0.202 0.000 2.429 142 C HA -0.164 4.294 4.460 -0.003 0.000 0.277 142 C C 2.745 177.723 174.990 -0.020 0.000 1.262 142 C CA 1.147 60.068 59.018 -0.162 0.000 1.733 142 C CB -0.797 26.711 27.740 -0.386 0.000 2.010 142 C HN 0.686 nan 8.230 nan 0.000 0.483 143 E N 0.990 121.157 120.200 -0.056 0.000 2.150 143 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 143 E C 1.914 178.502 176.600 -0.020 0.000 0.985 143 E CA 1.262 57.640 56.400 -0.036 0.000 0.814 143 E CB -0.278 29.392 29.700 -0.050 0.000 0.752 143 E HN 0.738 nan 8.360 nan 0.000 0.466 144 E N -0.854 119.338 120.200 -0.014 0.000 2.502 144 E HA -0.112 4.237 4.350 -0.003 0.000 0.194 144 E C 0.887 177.373 176.600 -0.190 0.000 1.062 144 E CA 0.292 56.647 56.400 -0.076 0.000 0.867 144 E CB 0.178 29.843 29.700 -0.057 0.000 0.888 144 E HN 0.428 nan 8.360 nan 0.000 0.510 145 H N -1.608 117.443 119.070 -0.032 0.000 2.893 145 H HA 0.192 4.747 4.556 -0.002 0.000 0.270 145 H C 0.874 176.203 175.328 0.001 0.000 1.095 145 H CA 0.533 56.581 56.048 -0.000 0.000 1.186 145 H CB 1.624 31.413 29.762 0.046 0.000 1.562 145 H HN 0.324 nan 8.280 nan 0.000 0.536 146 G N 1.865 110.698 108.800 0.055 0.000 2.132 146 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.234 146 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.234 146 G C 0.028 174.945 174.900 0.028 0.000 0.989 146 G CA 0.108 45.225 45.100 0.029 0.000 0.676 146 G HN 0.269 nan 8.290 nan 0.000 0.522 147 I N 0.883 121.467 120.570 0.024 0.000 2.339 147 I HA 0.539 4.707 4.170 -0.003 0.000 0.290 147 I C 0.557 176.656 176.117 -0.029 0.000 0.994 147 I CA -1.144 60.156 61.300 -0.001 0.000 1.191 147 I CB 1.264 39.253 38.000 -0.019 0.000 1.343 147 I HN -0.046 nan 8.210 nan 0.000 0.458 148 L N 5.892 127.102 121.223 -0.022 0.000 2.421 148 L HA 0.430 4.768 4.340 -0.003 0.000 0.263 148 L C 1.636 178.490 176.870 -0.027 0.000 1.122 148 L CA -0.385 54.440 54.840 -0.025 0.000 0.804 148 L CB 0.206 42.256 42.059 -0.015 0.000 1.150 148 L HN 0.459 nan 8.230 nan 0.000 0.457 149 R N 0.920 121.404 120.500 -0.026 0.000 2.261 149 R HA -0.175 4.164 4.340 -0.003 0.000 0.236 149 R C 1.557 177.853 176.300 -0.008 0.000 1.141 149 R CA 1.386 57.474 56.100 -0.020 0.000 1.001 149 R CB -0.360 29.930 30.300 -0.017 0.000 0.866 149 R HN 0.868 nan 8.270 nan 0.000 0.468 150 E N 0.786 120.982 120.200 -0.007 0.000 2.478 150 E HA -0.000 4.348 4.350 -0.003 0.000 0.194 150 E C 1.057 177.657 176.600 0.001 0.000 1.045 150 E CA 0.381 56.780 56.400 -0.002 0.000 0.868 150 E CB -0.507 29.191 29.700 -0.003 0.000 0.885 150 E HN 0.593 nan 8.360 nan 0.000 0.505 151 N N -0.904 117.795 118.700 -0.001 0.000 2.254 151 N HA 0.248 4.986 4.740 -0.003 0.000 0.190 151 N C -0.075 175.442 175.510 0.013 0.000 1.107 151 N CA -0.221 52.830 53.050 0.001 0.000 0.869 151 N CB 0.787 39.271 38.487 -0.004 0.000 0.983 151 N HN 0.301 nan 8.380 nan 0.000 0.487 152 I N 1.951 122.532 120.570 0.019 0.000 2.331 152 I HA 0.293 4.461 4.170 -0.003 0.000 0.292 152 I C -0.554 175.595 176.117 0.053 0.000 0.998 152 I CA -0.304 61.028 61.300 0.054 0.000 1.267 152 I CB 1.344 39.368 38.000 0.039 0.000 1.386 152 I HN -0.135 nan 8.210 nan 0.000 0.476 153 I N 5.256 125.860 120.570 0.058 0.000 2.436 153 I HA 0.238 4.407 4.170 -0.003 0.000 0.289 153 I C -0.763 175.379 176.117 0.043 0.000 1.010 153 I CA -0.589 60.737 61.300 0.044 0.000 1.098 153 I CB 1.923 39.942 38.000 0.032 0.000 1.266 153 I HN 0.492 nan 8.210 nan 0.000 0.434 154 D N 7.230 127.658 120.400 0.047 0.000 2.373 154 D HA 0.212 4.850 4.640 -0.003 0.000 0.227 154 D C 0.175 176.514 176.300 0.065 0.000 1.091 154 D CA -0.312 53.714 54.000 0.042 0.000 0.840 154 D CB 1.491 42.316 40.800 0.043 0.000 1.060 154 D HN 0.287 nan 8.370 nan 0.000 0.502 155 L N 3.348 124.621 121.223 0.084 0.000 2.607 155 L HA -0.011 4.328 4.340 -0.003 0.000 0.228 155 L C 2.274 179.268 176.870 0.206 0.000 1.123 155 L CA 0.372 55.331 54.840 0.200 0.000 0.890 155 L CB -1.088 41.127 42.059 0.260 0.000 1.103 155 L HN 0.513 nan 8.230 nan 0.000 0.468 156 S N 0.384 116.152 115.700 0.114 0.000 2.413 156 S HA -0.270 4.199 4.470 -0.003 0.000 0.237 156 S C 1.324 175.967 174.600 0.071 0.000 1.044 156 S CA 2.025 60.275 58.200 0.082 0.000 1.024 156 S CB -0.883 62.342 63.200 0.042 0.000 0.829 156 S HN 0.588 nan 8.310 nan 0.000 0.475 157 N N -0.485 118.255 118.700 0.066 0.000 2.238 157 N HA 0.748 5.487 4.740 -0.003 0.000 0.235 157 N C 0.967 176.492 175.510 0.025 0.000 1.209 157 N CA 0.303 53.374 53.050 0.036 0.000 0.879 157 N CB 0.214 38.715 38.487 0.023 0.000 1.136 157 N HN 0.772 nan 8.380 nan 0.000 0.517 158 A N 0.233 123.077 122.820 0.039 0.000 2.469 158 A HA 0.145 4.463 4.320 -0.003 0.000 0.245 158 A C 1.353 178.791 177.584 -0.244 0.000 1.221 158 A CA 0.600 52.620 52.037 -0.029 0.000 0.946 158 A CB -0.585 18.454 19.000 0.065 0.000 1.049 158 A HN 0.659 nan 8.150 nan 0.000 0.529 159 N N -0.772 117.828 118.700 -0.166 0.000 2.521 159 N HA 0.022 4.761 4.740 -0.003 0.000 0.188 159 N C 0.330 175.803 175.510 -0.061 0.000 1.146 159 N CA -0.103 52.836 53.050 -0.185 0.000 0.893 159 N CB 0.120 38.845 38.487 0.397 0.000 0.975 159 N HN 0.228 nan 8.380 nan 0.000 0.451 160 R N 0.286 120.721 120.500 -0.108 0.000 2.494 160 R HA 0.393 4.732 4.340 -0.003 0.000 0.305 160 R C -0.971 175.257 176.300 -0.121 0.000 0.959 160 R CA -0.675 55.398 56.100 -0.045 0.000 0.864 160 R CB 1.790 32.083 30.300 -0.012 0.000 1.159 160 R HN 0.145 nan 8.270 nan 0.000 0.446 161 c N 0.000 118.521 118.600 -0.131 0.000 2.653 161 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 161 c CA 0.000 56.210 56.329 -0.198 0.000 1.963 161 c CB 0.000 42.309 42.510 -0.335 0.000 2.134 161 c HN 0.000 nan 8.230 nan 0.000 0.568