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 1xtl_1_C DATA FIRST_RESID 40 DATA SEQUENCE AFGHHVQLVN REGKAVGFIE IKESDDEGLD IHISANSLRP GASLGFHIYE DATA SEQUENCE KGScVRPDFE SAGGHFNPLN KEHGFNNPMG HHAGDLPNLE VGADGKVDVI DATA SEQUENCE MNAPDTSLKK GSKLNILDED GSAFIIHEQA DDYLTNPSGN SGARIVcGAL DATA SEQUENCE LG 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.579 177.584 -0.008 0.000 1.274 40 A CA 0.000 52.053 52.037 0.026 0.000 0.836 40 A CB 0.000 19.035 19.000 0.059 0.000 0.831 41 F N 0.710 120.686 119.950 0.044 0.000 2.443 41 F HA 0.548 5.073 4.527 -0.003 0.000 0.353 41 F C 1.268 177.100 175.800 0.053 0.000 1.101 41 F CA 1.858 59.906 58.000 0.079 0.000 1.226 41 F CB 1.695 40.767 39.000 0.119 0.000 1.140 41 F HN 0.927 nan 8.300 nan 0.000 0.557 42 G N -0.096 108.830 108.800 0.210 0.000 3.085 42 G HA2 0.364 4.323 3.960 -0.003 0.000 0.264 42 G HA3 0.364 4.323 3.960 -0.003 0.000 0.264 42 G C -1.027 173.962 174.900 0.149 0.000 1.206 42 G CA -0.782 44.362 45.100 0.074 0.000 0.809 42 G HN 0.676 nan 8.290 nan 0.000 0.592 43 H N -0.880 118.263 119.070 0.121 0.000 2.677 43 H HA -0.180 4.374 4.556 -0.002 0.000 0.321 43 H C 0.270 175.681 175.328 0.138 0.000 1.171 43 H CA 0.786 56.904 56.048 0.117 0.000 1.139 43 H CB -1.640 28.183 29.762 0.103 0.000 1.515 43 H HN 0.688 nan 8.280 nan 0.000 0.423 44 H N 0.431 119.556 119.070 0.092 0.000 3.034 44 H HA 0.308 4.863 4.556 -0.002 0.000 0.324 44 H C -0.113 175.261 175.328 0.076 0.000 1.015 44 H CA 0.594 56.675 56.048 0.055 0.000 1.429 44 H CB 0.598 30.340 29.762 -0.034 0.000 1.429 44 H HN 0.259 nan 8.280 nan 0.000 0.585 45 V N 5.526 125.283 119.914 -0.262 0.000 2.524 45 V HA 0.264 4.382 4.120 -0.003 0.000 0.297 45 V C -0.650 175.308 176.094 -0.228 0.000 1.035 45 V CA -0.864 61.354 62.300 -0.138 0.000 0.867 45 V CB 1.534 33.357 31.823 0.000 0.000 1.004 45 V HN 0.918 nan 8.190 nan 0.000 0.426 46 Q N 4.766 124.498 119.800 -0.112 0.000 2.296 46 Q HA 0.466 4.805 4.340 -0.003 0.000 0.262 46 Q C -0.973 174.997 176.000 -0.051 0.000 0.981 46 Q CA -0.334 55.438 55.803 -0.052 0.000 0.905 46 Q CB 1.137 29.892 28.738 0.028 0.000 1.186 46 Q HN 0.868 nan 8.270 nan 0.000 0.399 47 L N 4.649 125.833 121.223 -0.066 0.000 2.292 47 L HA 0.458 4.796 4.340 -0.003 0.000 0.284 47 L C -0.076 176.762 176.870 -0.054 0.000 1.065 47 L CA -0.725 54.064 54.840 -0.086 0.000 0.806 47 L CB 1.140 43.124 42.059 -0.125 0.000 1.175 47 L HN 0.449 nan 8.230 nan 0.000 0.431 48 V N 0.215 120.092 119.914 -0.061 0.000 3.001 48 V HA 0.635 4.753 4.120 -0.003 0.000 0.314 48 V C -0.431 175.696 176.094 0.055 0.000 1.099 48 V CA -0.856 61.448 62.300 0.007 0.000 0.989 48 V CB 1.954 33.812 31.823 0.058 0.000 1.040 48 V HN 0.868 nan 8.190 nan 0.000 0.434 49 N N 3.026 121.791 118.700 0.109 0.000 2.431 49 N HA 0.377 5.115 4.740 -0.003 0.000 0.289 49 N C 0.733 176.417 175.510 0.290 0.000 1.277 49 N CA -0.339 52.818 53.050 0.177 0.000 0.972 49 N CB 0.230 38.770 38.487 0.088 0.000 1.143 49 N HN 0.687 nan 8.380 nan 0.000 0.578 50 R N -0.800 119.804 120.500 0.173 0.000 2.096 50 R HA -0.054 4.284 4.340 -0.003 0.000 0.235 50 R C 0.942 177.222 176.300 -0.033 0.000 1.127 50 R CA 1.493 57.572 56.100 -0.035 0.000 0.968 50 R CB -0.264 29.967 30.300 -0.116 0.000 0.861 50 R HN 0.631 nan 8.270 nan 0.000 0.440 51 E N -0.647 119.558 120.200 0.007 0.000 2.516 51 E HA 0.060 4.408 4.350 -0.003 0.000 0.199 51 E C 0.957 177.572 176.600 0.025 0.000 1.069 51 E CA 0.746 57.148 56.400 0.004 0.000 0.876 51 E CB 0.220 29.923 29.700 0.004 0.000 0.843 51 E HN 0.514 nan 8.360 nan 0.000 0.530 52 G N 0.755 109.591 108.800 0.059 0.000 2.175 52 G HA2 -0.352 3.607 3.960 -0.003 0.000 0.244 52 G HA3 -0.352 3.607 3.960 -0.003 0.000 0.244 52 G C 0.269 175.201 174.900 0.053 0.000 0.982 52 G CA 0.072 45.210 45.100 0.064 0.000 0.641 52 G HN 0.263 nan 8.290 nan 0.000 0.527 53 K N 1.293 121.721 120.400 0.047 0.000 2.349 53 K HA 0.606 4.924 4.320 -0.003 0.000 0.288 53 K C 1.084 177.703 176.600 0.032 0.000 1.058 53 K CA 0.092 56.398 56.287 0.032 0.000 0.953 53 K CB 0.430 32.944 32.500 0.024 0.000 0.997 53 K HN 0.732 nan 8.250 nan 0.000 0.477 54 A N 3.518 126.354 122.820 0.028 0.000 2.572 54 A HA 0.007 4.326 4.320 -0.003 0.000 0.256 54 A C 0.550 178.141 177.584 0.011 0.000 1.041 54 A CA 0.306 52.357 52.037 0.023 0.000 0.790 54 A CB -0.412 18.607 19.000 0.032 0.000 0.947 54 A HN 0.725 nan 8.150 nan 0.000 0.518 55 V N 0.776 120.685 119.914 -0.008 0.000 2.925 55 V HA 0.686 4.805 4.120 -0.003 0.000 0.361 55 V C 0.482 176.532 176.094 -0.073 0.000 1.361 55 V CA 0.483 62.763 62.300 -0.033 0.000 1.184 55 V CB -0.837 30.965 31.823 -0.036 0.000 1.245 55 V HN 2.514 nan 8.190 nan 0.000 0.575 56 G N 1.029 109.801 108.800 -0.047 0.000 2.298 56 G HA2 0.341 4.300 3.960 -0.003 0.000 0.309 56 G HA3 0.341 4.300 3.960 -0.003 0.000 0.309 56 G C -1.084 173.769 174.900 -0.078 0.000 1.279 56 G CA -0.076 44.956 45.100 -0.114 0.000 1.042 56 G HN 1.767 nan 8.290 nan 0.000 0.480 57 F N -1.964 117.852 119.950 -0.224 0.000 2.741 57 F HA 0.877 5.402 4.527 -0.003 0.000 0.313 57 F C -1.017 174.559 175.800 -0.372 0.000 1.153 57 F CA -1.574 56.216 58.000 -0.350 0.000 0.931 57 F CB 1.174 39.898 39.000 -0.459 0.000 1.335 57 F HN 0.609 nan 8.300 nan 0.000 0.460 58 I N 1.123 121.591 120.570 -0.170 0.000 2.689 58 I HA 0.487 4.656 4.170 -0.003 0.000 0.299 58 I C -0.984 175.169 176.117 0.060 0.000 1.059 58 I CA -0.599 60.591 61.300 -0.184 0.000 1.055 58 I CB 2.360 40.093 38.000 -0.444 0.000 1.243 58 I HN 0.704 nan 8.210 nan 0.000 0.425 59 E N 5.085 125.392 120.200 0.178 0.000 2.367 59 E HA 0.667 5.016 4.350 -0.003 0.000 0.273 59 E C -1.458 175.411 176.600 0.448 0.000 0.903 59 E CA -0.773 55.822 56.400 0.325 0.000 0.764 59 E CB 3.364 33.320 29.700 0.426 0.000 1.252 59 E HN 0.355 nan 8.360 nan 0.000 0.446 60 I N 1.298 122.131 120.570 0.438 0.000 2.689 60 I HA 0.451 4.619 4.170 -0.003 0.000 0.299 60 I C -0.542 175.641 176.117 0.111 0.000 1.059 60 I CA -0.878 60.609 61.300 0.312 0.000 1.055 60 I CB 1.928 40.058 38.000 0.217 0.000 1.243 60 I HN 0.126 nan 8.210 nan 0.000 0.425 61 K N 4.293 124.588 120.400 -0.176 0.000 2.482 61 K HA 0.301 4.620 4.320 -0.003 0.000 0.251 61 K C -1.048 175.442 176.600 -0.184 0.000 0.936 61 K CA -0.563 55.473 56.287 -0.417 0.000 0.791 61 K CB 2.135 33.886 32.500 -1.248 0.000 1.213 61 K HN 0.656 nan 8.250 nan 0.000 0.428 62 E N 2.231 122.367 120.200 -0.107 0.000 1.795 62 E HA -0.006 4.342 4.350 -0.003 0.000 0.261 62 E C -0.499 176.064 176.600 -0.061 0.000 1.238 62 E CA 0.069 56.443 56.400 -0.044 0.000 1.001 62 E CB 0.276 29.969 29.700 -0.012 0.000 1.065 62 E HN 0.468 nan 8.360 nan 0.000 0.418 63 S N 4.112 119.783 115.700 -0.048 0.000 2.549 63 S HA 0.034 4.503 4.470 -0.003 0.000 0.279 63 S C -0.424 174.162 174.600 -0.024 0.000 1.321 63 S CA -0.686 57.487 58.200 -0.045 0.000 1.054 63 S CB 0.511 63.703 63.200 -0.013 0.000 0.899 63 S HN 0.361 nan 8.310 nan 0.000 0.497 64 D N 3.808 124.193 120.400 -0.025 0.000 2.256 64 D HA 0.439 5.077 4.640 -0.003 0.000 0.240 64 D C -0.523 175.776 176.300 -0.002 0.000 1.062 64 D CA -0.331 53.663 54.000 -0.010 0.000 0.832 64 D CB 1.415 42.209 40.800 -0.010 0.000 1.135 64 D HN 0.787 nan 8.370 nan 0.000 0.484 65 D N 0.008 120.410 120.400 0.004 0.000 2.596 65 D HA 0.227 4.866 4.640 -0.003 0.000 0.262 65 D C -0.261 176.046 176.300 0.011 0.000 1.210 65 D CA -0.563 53.440 54.000 0.006 0.000 0.873 65 D CB 2.071 42.874 40.800 0.005 0.000 1.408 65 D HN 0.300 nan 8.370 nan 0.000 0.441 66 E N -0.102 120.107 120.200 0.016 0.000 2.672 66 E HA 0.570 4.918 4.350 -0.003 0.000 0.235 66 E C 0.891 177.508 176.600 0.028 0.000 0.906 66 E CA -0.214 56.197 56.400 0.018 0.000 0.973 66 E CB 0.242 29.952 29.700 0.017 0.000 1.478 66 E HN 0.939 nan 8.360 nan 0.000 0.430 67 G N -0.380 108.440 108.800 0.034 0.000 2.542 67 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.235 67 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.235 67 G C -0.921 174.004 174.900 0.042 0.000 1.286 67 G CA -0.059 45.070 45.100 0.049 0.000 0.904 67 G HN 0.485 nan 8.290 nan 0.000 0.577 68 L N 0.517 121.776 121.223 0.060 0.000 2.386 68 L HA 0.485 4.823 4.340 -0.003 0.000 0.271 68 L C -1.150 175.770 176.870 0.085 0.000 0.993 68 L CA -1.000 53.876 54.840 0.061 0.000 0.819 68 L CB 2.175 44.285 42.059 0.086 0.000 1.294 68 L HN 0.498 nan 8.230 nan 0.000 0.414 69 D N 3.369 123.808 120.400 0.065 0.000 2.225 69 D HA 0.503 5.141 4.640 -0.003 0.000 0.248 69 D C -0.365 176.099 176.300 0.274 0.000 1.096 69 D CA 0.118 54.208 54.000 0.150 0.000 0.863 69 D CB 1.995 42.869 40.800 0.124 0.000 1.156 69 D HN 0.230 nan 8.370 nan 0.000 0.450 70 I N 1.737 122.490 120.570 0.305 0.000 2.390 70 I HA 0.131 4.299 4.170 -0.003 0.000 0.283 70 I C 0.196 176.503 176.117 0.317 0.000 1.016 70 I CA -0.683 60.799 61.300 0.303 0.000 1.151 70 I CB 1.182 39.328 38.000 0.244 0.000 1.293 70 I HN 0.263 nan 8.210 nan 0.000 0.458 71 H N 7.457 126.640 119.070 0.188 0.000 2.864 71 H HA 0.434 4.988 4.556 -0.003 0.000 0.281 71 H C -0.980 174.293 175.328 -0.091 0.000 1.093 71 H CA -0.476 55.552 56.048 -0.034 0.000 1.453 71 H CB 1.139 30.739 29.762 -0.271 0.000 1.462 71 H HN 0.568 nan 8.280 nan 0.000 0.480 72 I N 4.510 125.002 120.570 -0.129 0.000 2.378 72 I HA 0.199 4.367 4.170 -0.003 0.000 0.291 72 I C -0.952 174.820 176.117 -0.575 0.000 0.992 72 I CA -0.308 60.740 61.300 -0.420 0.000 1.154 72 I CB 1.413 39.190 38.000 -0.373 0.000 1.315 72 I HN 0.447 nan 8.210 nan 0.000 0.448 73 S N 6.525 121.678 115.700 -0.913 0.000 2.620 73 S HA 0.800 5.268 4.470 -0.003 0.000 0.244 73 S C -0.849 173.351 174.600 -0.667 0.000 1.192 73 S CA -0.295 57.423 58.200 -0.804 0.000 1.148 73 S CB 0.778 63.394 63.200 -0.973 0.000 1.106 73 S HN 0.805 nan 8.310 nan 0.000 0.474 74 A N 4.045 126.625 122.820 -0.401 0.000 2.384 74 A HA 0.896 5.215 4.320 -0.003 0.000 0.312 74 A C -0.344 177.133 177.584 -0.179 0.000 1.113 74 A CA -0.908 50.960 52.037 -0.282 0.000 0.779 74 A CB 1.174 20.011 19.000 -0.272 0.000 1.307 74 A HN 0.852 nan 8.150 nan 0.000 0.436 75 N N -1.105 117.521 118.700 -0.124 0.000 2.966 75 N HA 0.504 5.243 4.740 -0.003 0.000 0.314 75 N C -0.297 175.176 175.510 -0.062 0.000 1.397 75 N CA -0.161 52.841 53.050 -0.080 0.000 0.776 75 N CB 1.551 40.006 38.487 -0.054 0.000 1.576 75 N HN 0.730 nan 8.380 nan 0.000 0.592 76 S N -1.284 114.391 115.700 -0.041 0.000 3.482 76 S HA -0.111 4.357 4.470 -0.003 0.000 0.294 76 S C -0.103 174.483 174.600 -0.024 0.000 1.244 76 S CA 0.319 58.504 58.200 -0.026 0.000 0.911 76 S CB -1.803 61.385 63.200 -0.020 0.000 1.070 76 S HN 0.463 nan 8.310 nan 0.000 0.614 77 L N 0.420 121.624 121.223 -0.033 0.000 2.400 77 L HA 0.498 4.836 4.340 -0.003 0.000 0.264 77 L C 1.081 177.941 176.870 -0.018 0.000 1.061 77 L CA -0.895 53.928 54.840 -0.028 0.000 0.799 77 L CB 0.491 42.521 42.059 -0.048 0.000 1.240 77 L HN 0.098 nan 8.230 nan 0.000 0.461 78 R N 1.738 122.233 120.500 -0.009 0.000 2.402 78 R HA 0.131 4.469 4.340 -0.003 0.000 0.331 78 R C -2.307 173.989 176.300 -0.008 0.000 1.040 78 R CA -1.338 54.761 56.100 -0.003 0.000 0.980 78 R CB 0.281 30.585 30.300 0.006 0.000 0.967 78 R HN 0.198 nan 8.270 nan 0.000 0.440 79 P HA 0.027 nan 4.420 nan 0.000 0.263 79 P C 0.295 177.591 177.300 -0.007 0.000 1.195 79 P CA 0.713 63.806 63.100 -0.011 0.000 0.762 79 P CB 1.001 32.695 31.700 -0.009 0.000 0.799 80 G N 2.216 111.010 108.800 -0.009 0.000 2.175 80 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.265 80 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.265 80 G C 0.524 175.423 174.900 -0.001 0.000 0.979 80 G CA 0.116 45.213 45.100 -0.005 0.000 0.663 80 G HN 0.854 nan 8.290 nan 0.000 0.533 81 A N -0.264 122.556 122.820 -0.001 0.000 2.425 81 A HA 0.673 4.992 4.320 -0.003 0.000 0.242 81 A C 0.824 178.411 177.584 0.006 0.000 1.077 81 A CA 0.989 53.029 52.037 0.005 0.000 0.781 81 A CB 0.627 19.633 19.000 0.009 0.000 1.020 81 A HN 1.081 nan 8.150 nan 0.000 0.494 82 S N 0.362 116.068 115.700 0.010 0.000 2.438 82 S HA 0.590 5.059 4.470 -0.003 0.000 0.293 82 S C -0.635 173.978 174.600 0.022 0.000 1.141 82 S CA -0.337 57.870 58.200 0.012 0.000 1.080 82 S CB -0.447 62.754 63.200 0.003 0.000 0.978 82 S HN 0.469 nan 8.310 nan 0.000 0.479 83 L N 3.288 124.533 121.223 0.037 0.000 2.410 83 L HA 0.576 4.914 4.340 -0.003 0.000 0.270 83 L C 0.859 177.798 176.870 0.116 0.000 0.983 83 L CA -1.143 53.742 54.840 0.074 0.000 0.822 83 L CB 1.712 43.811 42.059 0.067 0.000 1.285 83 L HN 0.685 nan 8.230 nan 0.000 0.409 84 G N 1.480 110.376 108.800 0.159 0.000 2.391 84 G HA2 0.241 4.199 3.960 -0.003 0.000 0.234 84 G HA3 0.241 4.199 3.960 -0.003 0.000 0.234 84 G C -1.192 173.873 174.900 0.274 0.000 1.284 84 G CA 0.298 45.502 45.100 0.174 0.000 0.873 84 G HN 0.384 nan 8.290 nan 0.000 0.549 85 F N 2.712 122.498 119.950 -0.272 0.000 2.653 85 F HA 0.538 5.064 4.527 -0.003 0.000 0.327 85 F C -0.880 174.615 175.800 -0.509 0.000 1.195 85 F CA -1.263 56.627 58.000 -0.182 0.000 0.993 85 F CB 1.225 40.213 39.000 -0.019 0.000 1.259 85 F HN 0.634 nan 8.300 nan 0.000 0.478 86 H N 4.776 123.843 119.070 -0.005 0.000 3.046 86 H HA 0.575 5.131 4.556 0.000 0.000 0.361 86 H C -0.984 174.222 175.328 -0.205 0.000 1.235 86 H CA -0.889 54.986 56.048 -0.289 0.000 1.146 86 H CB 1.989 31.383 29.762 -0.614 0.000 1.859 86 H HN 0.439 nan 8.280 nan 0.000 0.548 87 I N 2.569 123.022 120.570 -0.194 0.000 2.352 87 I HA 0.145 4.313 4.170 -0.003 0.000 0.290 87 I C -0.594 175.440 176.117 -0.137 0.000 1.036 87 I CA -0.111 61.015 61.300 -0.289 0.000 1.336 87 I CB 0.083 37.860 38.000 -0.372 0.000 1.407 87 I HN 0.374 nan 8.210 nan 0.000 0.497 88 Y N 4.015 124.217 120.300 -0.163 0.000 2.488 88 Y HA 0.146 4.692 4.550 -0.006 0.000 0.325 88 Y C 1.502 177.368 175.900 -0.057 0.000 1.204 88 Y CA -0.605 57.480 58.100 -0.024 0.000 1.229 88 Y CB 1.107 39.575 38.460 0.012 0.000 1.274 88 Y HN 0.601 nan 8.280 nan 0.000 0.493 89 E N 0.290 120.602 120.200 0.187 0.000 2.478 89 E HA 0.030 4.379 4.350 -0.003 0.000 0.194 89 E C -0.216 176.417 176.600 0.055 0.000 1.045 89 E CA 0.348 56.829 56.400 0.135 0.000 0.868 89 E CB 0.400 30.217 29.700 0.195 0.000 0.885 89 E HN 0.362 nan 8.360 nan 0.000 0.505 90 K N 0.482 120.916 120.400 0.057 0.000 2.507 90 K HA 0.324 4.643 4.320 -0.003 0.000 0.252 90 K C -0.297 176.305 176.600 0.003 0.000 0.943 90 K CA -0.554 55.748 56.287 0.026 0.000 0.808 90 K CB 1.717 34.243 32.500 0.043 0.000 1.142 90 K HN 0.079 nan 8.250 nan 0.000 0.426 91 G N 2.091 110.882 108.800 -0.017 0.000 2.991 91 G HA2 0.057 4.015 3.960 -0.003 0.000 0.262 91 G HA3 0.057 4.015 3.960 -0.003 0.000 0.262 91 G C -0.483 174.419 174.900 0.004 0.000 0.765 91 G CA 0.120 45.212 45.100 -0.013 0.000 2.051 91 G HN 0.326 nan 8.290 nan 0.000 0.602 92 S N -0.147 115.556 115.700 0.005 0.000 2.720 92 S HA 0.375 4.844 4.470 -0.003 0.000 0.278 92 S C -0.585 174.035 174.600 0.034 0.000 1.172 92 S CA -0.654 57.560 58.200 0.023 0.000 1.019 92 S CB 0.712 63.929 63.200 0.030 0.000 1.049 92 S HN 0.289 nan 8.310 nan 0.000 0.483 93 c N 5.397 124.034 118.600 0.061 0.000 2.787 93 c HA 0.519 5.087 4.570 -0.003 0.000 0.265 93 c C -0.015 174.254 174.090 0.299 0.000 1.190 93 c CA -0.739 55.679 56.329 0.149 0.000 1.616 93 c CB -0.934 41.541 42.510 -0.058 0.000 1.732 93 c HN 0.685 nan 8.230 nan 0.000 0.433 94 V N 3.695 123.762 119.914 0.254 0.000 2.407 94 V HA 0.388 4.507 4.120 -0.003 0.000 0.278 94 V C 0.504 176.605 176.094 0.011 0.000 1.037 94 V CA -0.282 62.094 62.300 0.126 0.000 0.900 94 V CB 0.889 32.741 31.823 0.048 0.000 0.983 94 V HN 0.713 nan 8.190 nan 0.000 0.459 95 R N 5.750 126.202 120.500 -0.080 0.000 2.543 95 R HA 0.369 4.708 4.340 -0.003 0.000 0.268 95 R C -1.458 174.685 176.300 -0.262 0.000 1.067 95 R CA -1.490 54.397 56.100 -0.355 0.000 1.142 95 R CB 0.580 30.779 30.300 -0.169 0.000 1.110 95 R HN 0.499 nan 8.270 nan 0.000 0.549 96 P HA -0.067 nan 4.420 nan 0.000 0.240 96 P C -0.145 176.713 177.300 -0.737 0.000 1.190 96 P CA 1.001 63.826 63.100 -0.458 0.000 0.781 96 P CB 0.295 31.845 31.700 -0.250 0.000 0.931 97 D N -1.155 118.903 120.400 -0.571 0.000 2.355 97 D HA -0.068 4.570 4.640 -0.003 0.000 0.206 97 D C 0.339 176.448 176.300 -0.318 0.000 1.010 97 D CA -0.026 53.740 54.000 -0.390 0.000 0.875 97 D CB -0.541 40.148 40.800 -0.185 0.000 0.966 97 D HN 0.031 nan 8.370 nan 0.000 0.512 98 F N 1.145 121.049 119.950 -0.077 0.000 3.069 98 F HA -0.188 4.337 4.527 -0.004 0.000 0.285 98 F C 1.246 176.970 175.800 -0.126 0.000 0.827 98 F CA 0.168 58.102 58.000 -0.110 0.000 1.108 98 F CB -2.306 36.603 39.000 -0.152 0.000 1.252 98 F HN 0.023 nan 8.300 nan 0.000 0.483 99 E N 0.126 120.334 120.200 0.013 0.000 2.338 99 E HA -0.055 4.293 4.350 -0.003 0.000 0.197 99 E C 0.841 177.453 176.600 0.021 0.000 1.007 99 E CA 1.129 57.534 56.400 0.008 0.000 0.849 99 E CB -0.090 29.610 29.700 -0.001 0.000 0.774 99 E HN 0.495 nan 8.360 nan 0.000 0.506 100 S N 0.361 116.080 115.700 0.031 0.000 2.426 100 S HA 0.666 5.135 4.470 -0.003 0.000 0.236 100 S C -0.049 174.579 174.600 0.047 0.000 1.368 100 S CA -0.721 57.498 58.200 0.032 0.000 1.154 100 S CB 1.473 64.686 63.200 0.021 0.000 1.037 100 S HN 0.188 nan 8.310 nan 0.000 0.481 101 A N 2.534 125.377 122.820 0.037 0.000 2.326 101 A HA 1.008 5.327 4.320 -0.003 0.000 0.303 101 A C 0.770 178.380 177.584 0.042 0.000 1.164 101 A CA -0.355 51.705 52.037 0.038 0.000 0.929 101 A CB 0.325 19.349 19.000 0.040 0.000 1.363 101 A HN 0.770 nan 8.150 nan 0.000 0.498 102 G N -1.576 107.302 108.800 0.130 0.000 3.434 102 G HA2 0.560 4.519 3.960 -0.003 0.000 0.197 102 G HA3 0.560 4.519 3.960 -0.003 0.000 0.197 102 G C 0.629 175.712 174.900 0.305 0.000 1.559 102 G CA 0.062 45.263 45.100 0.168 0.000 0.852 102 G HN 2.337 nan 8.290 nan 0.000 0.682 103 G N -0.174 108.790 108.800 0.273 0.000 3.129 103 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.385 103 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.385 103 G C -0.228 174.629 174.900 -0.072 0.000 1.046 103 G CA -0.003 45.145 45.100 0.081 0.000 0.933 103 G HN 0.874 nan 8.290 nan 0.000 0.424 104 H N 0.412 119.135 119.070 -0.578 0.000 3.094 104 H HA 0.114 4.670 4.556 0.001 0.000 0.320 104 H C 1.021 176.129 175.328 -0.367 0.000 1.000 104 H CA 0.150 55.761 56.048 -0.728 0.000 1.413 104 H CB 0.605 29.949 29.762 -0.698 0.000 1.405 104 H HN 0.520 nan 8.280 nan 0.000 0.586 105 F N 3.765 123.575 119.950 -0.234 0.000 2.571 105 F HA -0.060 4.464 4.527 -0.004 0.000 0.384 105 F C 0.415 176.158 175.800 -0.095 0.000 1.058 105 F CA -0.040 57.876 58.000 -0.139 0.000 1.200 105 F CB 0.231 39.160 39.000 -0.119 0.000 1.077 105 F HN 0.536 nan 8.300 nan 0.000 0.558 106 N N 7.744 126.101 118.700 -0.571 0.000 2.651 106 N HA 0.249 4.987 4.740 -0.003 0.000 0.277 106 N C -2.092 173.168 175.510 -0.417 0.000 1.787 106 N CA -1.355 51.444 53.050 -0.420 0.000 0.818 106 N CB 0.405 38.763 38.487 -0.214 0.000 1.316 106 N HN 0.284 nan 8.380 nan 0.000 0.503 107 P HA -0.036 nan 4.420 nan 0.000 0.228 107 P C 0.487 177.665 177.300 -0.203 0.000 1.151 107 P CA 0.528 63.404 63.100 -0.373 0.000 0.770 107 P CB 0.590 32.038 31.700 -0.420 0.000 0.786 108 L N -0.914 120.191 121.223 -0.197 0.000 2.808 108 L HA 0.272 4.610 4.340 -0.003 0.000 0.246 108 L C 0.238 177.054 176.870 -0.091 0.000 1.153 108 L CA -0.384 54.381 54.840 -0.126 0.000 0.956 108 L CB -1.286 40.694 42.059 -0.133 0.000 1.270 108 L HN -0.091 nan 8.230 nan 0.000 0.528 109 N N 1.441 120.094 118.700 -0.079 0.000 2.652 109 N HA -0.246 4.493 4.740 -0.003 0.000 0.281 109 N C -0.516 174.978 175.510 -0.026 0.000 1.084 109 N CA 0.751 53.779 53.050 -0.037 0.000 0.775 109 N CB -0.245 38.220 38.487 -0.037 0.000 0.923 109 N HN 0.214 nan 8.380 nan 0.000 0.558 110 K N 1.185 121.587 120.400 0.003 0.000 2.346 110 K HA 0.382 4.701 4.320 -0.003 0.000 0.238 110 K C 0.197 176.760 176.600 -0.061 0.000 1.039 110 K CA -0.789 55.459 56.287 -0.065 0.000 0.861 110 K CB 1.053 33.458 32.500 -0.159 0.000 1.278 110 K HN 0.317 nan 8.250 nan 0.000 0.460 111 E N 0.789 120.900 120.200 -0.149 0.000 2.371 111 E HA 0.024 4.372 4.350 -0.003 0.000 0.257 111 E C -0.328 175.938 176.600 -0.557 0.000 1.134 111 E CA -0.284 56.009 56.400 -0.178 0.000 0.919 111 E CB 0.369 30.014 29.700 -0.092 0.000 1.025 111 E HN 0.376 nan 8.360 nan 0.000 0.438 112 H N -0.313 118.470 119.070 -0.479 0.000 2.732 112 H HA 0.377 4.932 4.556 -0.002 0.000 0.351 112 H C -0.113 175.085 175.328 -0.218 0.000 1.090 112 H CA 1.272 57.046 56.048 -0.458 0.000 1.431 112 H CB 0.550 30.294 29.762 -0.030 0.000 1.447 112 H HN 0.607 nan 8.280 nan 0.000 0.582 113 G N 3.769 112.094 108.800 -0.791 0.000 3.088 113 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.620 113 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.620 113 G C 0.127 174.864 174.900 -0.271 0.000 1.375 113 G CA -0.305 44.471 45.100 -0.540 0.000 1.016 113 G HN 0.605 nan 8.290 nan 0.000 0.590 114 F N 0.872 120.688 119.950 -0.224 0.000 2.154 114 F HA -0.137 4.390 4.527 0.000 0.000 0.301 114 F C 2.291 178.033 175.800 -0.097 0.000 1.087 114 F CA 1.594 59.431 58.000 -0.271 0.000 1.274 114 F CB 0.134 38.794 39.000 -0.568 0.000 1.009 114 F HN 0.437 nan 8.300 nan 0.000 0.485 115 N N -0.355 118.419 118.700 0.124 0.000 2.230 115 N HA -0.028 4.710 4.740 -0.003 0.000 0.202 115 N C -0.205 175.342 175.510 0.063 0.000 1.119 115 N CA 0.081 53.188 53.050 0.096 0.000 0.851 115 N CB -0.368 38.192 38.487 0.121 0.000 0.990 115 N HN 0.123 nan 8.380 nan 0.000 0.497 116 N N 2.724 121.445 118.700 0.035 0.000 2.497 116 N HA 0.093 4.832 4.740 -0.003 0.000 0.271 116 N C -1.467 174.044 175.510 0.002 0.000 1.142 116 N CA -1.354 51.701 53.050 0.008 0.000 0.965 116 N CB 1.571 40.040 38.487 -0.030 0.000 1.077 116 N HN -0.013 nan 8.380 nan 0.000 0.462 117 P HA -0.061 nan 4.420 nan 0.000 0.225 117 P C 0.801 178.084 177.300 -0.029 0.000 1.148 117 P CA 1.058 64.153 63.100 -0.008 0.000 0.779 117 P CB 0.318 32.015 31.700 -0.005 0.000 0.780 118 M N -1.355 118.221 119.600 -0.041 0.000 2.371 118 M HA 0.240 4.718 4.480 -0.003 0.000 0.246 118 M C 1.161 177.397 176.300 -0.107 0.000 1.103 118 M CA 0.062 55.324 55.300 -0.062 0.000 1.010 118 M CB 0.144 32.714 32.600 -0.049 0.000 1.457 118 M HN -0.191 nan 8.290 nan 0.000 0.486 119 G N 0.621 109.351 108.800 -0.116 0.000 2.543 119 G HA2 0.433 4.392 3.960 -0.003 0.000 0.290 119 G HA3 0.433 4.392 3.960 -0.003 0.000 0.290 119 G C -0.450 174.298 174.900 -0.255 0.000 1.310 119 G CA -0.374 44.615 45.100 -0.185 0.000 1.025 119 G HN 0.523 nan 8.290 nan 0.000 0.502 120 H N -2.308 116.643 119.070 -0.198 0.000 2.855 120 H HA 0.415 4.969 4.556 -0.003 0.000 0.363 120 H C -0.867 174.276 175.328 -0.308 0.000 1.185 120 H CA -0.722 55.107 56.048 -0.365 0.000 1.174 120 H CB 0.680 30.198 29.762 -0.406 0.000 1.857 120 H HN 0.579 nan 8.280 nan 0.000 0.565 121 H N -0.332 118.720 119.070 -0.030 0.000 2.771 121 H HA 0.233 4.787 4.556 -0.003 0.000 0.364 121 H C 1.043 176.380 175.328 0.014 0.000 1.133 121 H CA 0.131 56.150 56.048 -0.050 0.000 1.423 121 H CB 0.897 30.654 29.762 -0.008 0.000 1.425 121 H HN 0.790 nan 8.280 nan 0.000 0.606 122 A N 2.515 125.364 122.820 0.047 0.000 2.015 122 A HA -0.079 4.239 4.320 -0.003 0.000 0.219 122 A C 2.300 179.989 177.584 0.174 0.000 1.163 122 A CA 1.460 53.533 52.037 0.059 0.000 0.646 122 A CB -0.709 18.212 19.000 -0.130 0.000 0.806 122 A HN 0.860 nan 8.150 nan 0.000 0.448 123 G N -0.724 108.182 108.800 0.175 0.000 3.233 123 G HA2 0.235 4.193 3.960 -0.003 0.000 0.227 123 G HA3 0.235 4.193 3.960 -0.003 0.000 0.227 123 G C -0.542 174.361 174.900 0.005 0.000 1.175 123 G CA -0.125 45.043 45.100 0.114 0.000 0.781 123 G HN 0.279 nan 8.290 nan 0.000 0.542 124 D N 1.135 121.563 120.400 0.047 0.000 2.338 124 D HA 0.330 4.969 4.640 -0.003 0.000 0.255 124 D C 0.441 176.721 176.300 -0.034 0.000 1.237 124 D CA 0.323 54.298 54.000 -0.041 0.000 0.883 124 D CB 1.239 41.809 40.800 -0.384 0.000 1.087 124 D HN 0.109 nan 8.370 nan 0.000 0.485 125 L N 3.785 124.996 121.223 -0.020 0.000 2.334 125 L HA 0.532 4.871 4.340 -0.003 0.000 0.270 125 L C -2.106 174.972 176.870 0.348 0.000 1.018 125 L CA -2.221 52.691 54.840 0.119 0.000 0.811 125 L CB 1.216 43.170 42.059 -0.174 0.000 1.271 125 L HN 0.105 nan 8.230 nan 0.000 0.443 126 P HA 0.088 nan 4.420 nan 0.000 0.272 126 P C -1.014 176.529 177.300 0.405 0.000 1.230 126 P CA -0.341 63.015 63.100 0.427 0.000 0.788 126 P CB 0.281 32.075 31.700 0.157 0.000 0.949 127 N N 0.001 118.953 118.700 0.420 0.000 2.441 127 N HA 0.066 4.805 4.740 -0.003 0.000 0.251 127 N C -0.232 175.383 175.510 0.175 0.000 1.242 127 N CA -0.288 52.898 53.050 0.227 0.000 0.898 127 N CB -0.035 38.516 38.487 0.107 0.000 1.100 127 N HN 0.318 nan 8.380 nan 0.000 0.443 128 L N 1.841 123.128 121.223 0.106 0.000 2.380 128 L HA 0.140 4.479 4.340 -0.003 0.000 0.273 128 L C 0.242 177.117 176.870 0.008 0.000 1.138 128 L CA 0.022 54.866 54.840 0.006 0.000 0.832 128 L CB 0.509 42.493 42.059 -0.124 0.000 1.124 128 L HN 0.434 nan 8.230 nan 0.000 0.454 129 E N 3.741 123.940 120.200 -0.002 0.000 2.173 129 E HA 0.231 4.579 4.350 -0.003 0.000 0.249 129 E C -0.727 175.861 176.600 -0.020 0.000 0.923 129 E CA -0.455 55.945 56.400 -0.000 0.000 0.754 129 E CB 1.500 31.208 29.700 0.013 0.000 1.177 129 E HN 0.205 nan 8.360 nan 0.000 0.430 130 V N 2.050 121.948 119.914 -0.025 0.000 2.572 130 V HA 0.206 4.325 4.120 -0.003 0.000 0.291 130 V C 1.312 177.391 176.094 -0.025 0.000 1.039 130 V CA -0.065 62.214 62.300 -0.036 0.000 1.055 130 V CB 1.033 32.835 31.823 -0.034 0.000 0.969 130 V HN 0.650 nan 8.190 nan 0.000 0.482 131 G N 2.922 111.704 108.800 -0.030 0.000 2.653 131 G HA2 0.393 4.351 3.960 -0.003 0.000 0.265 131 G HA3 0.393 4.351 3.960 -0.003 0.000 0.265 131 G C 1.085 175.974 174.900 -0.018 0.000 1.237 131 G CA 0.010 45.097 45.100 -0.022 0.000 0.946 131 G HN 1.022 nan 8.290 nan 0.000 0.522 132 A N -0.969 121.843 122.820 -0.013 0.000 2.067 132 A HA -0.033 4.285 4.320 -0.003 0.000 0.219 132 A C 1.977 179.554 177.584 -0.012 0.000 1.158 132 A CA 2.003 54.034 52.037 -0.010 0.000 0.661 132 A CB -0.348 18.647 19.000 -0.007 0.000 0.801 132 A HN 0.570 nan 8.150 nan 0.000 0.452 133 D N -0.909 119.482 120.400 -0.015 0.000 2.144 133 D HA 0.033 4.672 4.640 -0.003 0.000 0.200 133 D C 1.494 177.781 176.300 -0.021 0.000 0.978 133 D CA 1.840 55.829 54.000 -0.017 0.000 0.833 133 D CB -0.138 40.649 40.800 -0.021 0.000 0.961 133 D HN 0.616 nan 8.370 nan 0.000 0.470 134 G N 0.114 108.898 108.800 -0.026 0.000 2.138 134 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.193 134 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.193 134 G C -0.018 174.854 174.900 -0.048 0.000 0.998 134 G CA 0.108 45.189 45.100 -0.031 0.000 0.668 134 G HN 0.383 nan 8.290 nan 0.000 0.516 135 K N -0.613 119.755 120.400 -0.053 0.000 2.267 135 K HA 0.809 5.127 4.320 -0.003 0.000 0.246 135 K C -1.008 175.542 176.600 -0.083 0.000 0.954 135 K CA -1.053 55.189 56.287 -0.075 0.000 0.824 135 K CB 3.380 35.841 32.500 -0.066 0.000 1.167 135 K HN 0.110 nan 8.250 nan 0.000 0.431 136 V N 1.696 121.539 119.914 -0.119 0.000 2.623 136 V HA 0.264 4.382 4.120 -0.003 0.000 0.304 136 V C -1.713 174.290 176.094 -0.151 0.000 1.054 136 V CA -0.478 61.745 62.300 -0.128 0.000 0.882 136 V CB 1.865 33.584 31.823 -0.174 0.000 1.002 136 V HN 0.812 nan 8.190 nan 0.000 0.424 137 D N 4.492 124.830 120.400 -0.102 0.000 2.336 137 D HA 0.541 5.180 4.640 -0.003 0.000 0.248 137 D C -0.886 175.404 176.300 -0.017 0.000 1.326 137 D CA 0.014 53.963 54.000 -0.084 0.000 0.973 137 D CB 1.615 42.385 40.800 -0.050 0.000 1.255 137 D HN 0.523 nan 8.370 nan 0.000 0.558 138 V N -0.202 119.713 119.914 0.002 0.000 3.182 138 V HA 0.735 4.854 4.120 -0.003 0.000 0.308 138 V C -1.039 175.116 176.094 0.102 0.000 1.240 138 V CA -0.978 61.345 62.300 0.037 0.000 1.063 138 V CB 2.028 33.862 31.823 0.018 0.000 1.076 138 V HN 0.150 nan 8.190 nan 0.000 0.446 139 I N 2.736 123.359 120.570 0.090 0.000 2.439 139 I HA 0.605 4.773 4.170 -0.003 0.000 0.283 139 I C -0.045 176.160 176.117 0.146 0.000 1.023 139 I CA -0.390 60.992 61.300 0.138 0.000 1.100 139 I CB 1.755 39.827 38.000 0.120 0.000 1.238 139 I HN 0.525 nan 8.210 nan 0.000 0.445 140 M N 4.516 124.230 119.600 0.190 0.000 2.423 140 M HA 0.362 4.840 4.480 -0.003 0.000 0.335 140 M C -0.110 176.287 176.300 0.162 0.000 1.177 140 M CA -0.389 55.016 55.300 0.176 0.000 1.038 140 M CB 1.691 34.433 32.600 0.237 0.000 1.641 140 M HN 0.550 nan 8.290 nan 0.000 0.455 141 N N 1.211 119.979 118.700 0.114 0.000 2.455 141 N HA 0.491 5.229 4.740 -0.003 0.000 0.280 141 N C -1.430 174.137 175.510 0.094 0.000 1.055 141 N CA -0.066 53.041 53.050 0.095 0.000 0.961 141 N CB 1.339 39.862 38.487 0.059 0.000 1.121 141 N HN 0.757 nan 8.380 nan 0.000 0.476 142 A N 5.196 128.078 122.820 0.103 0.000 2.786 142 A HA 0.374 4.693 4.320 -0.003 0.000 0.346 142 A C -1.664 175.982 177.584 0.103 0.000 1.265 142 A CA -1.389 50.714 52.037 0.109 0.000 0.858 142 A CB 0.725 19.799 19.000 0.123 0.000 1.118 142 A HN 0.622 nan 8.150 nan 0.000 0.482 143 P HA -0.123 nan 4.420 nan 0.000 0.218 143 P C 0.011 177.363 177.300 0.088 0.000 1.148 143 P CA 1.263 64.411 63.100 0.080 0.000 0.822 143 P CB 0.193 31.936 31.700 0.071 0.000 0.784 144 D N 0.338 120.806 120.400 0.114 0.000 3.071 144 D HA 0.121 4.759 4.640 -0.003 0.000 0.259 144 D C 0.617 177.006 176.300 0.147 0.000 1.331 144 D CA 0.365 54.428 54.000 0.106 0.000 0.861 144 D CB 0.212 41.069 40.800 0.095 0.000 1.059 144 D HN 0.284 nan 8.370 nan 0.000 0.486 145 T N -3.538 111.104 114.554 0.146 0.000 2.812 145 T HA 0.673 5.022 4.350 -0.003 0.000 0.294 145 T C -0.462 174.301 174.700 0.105 0.000 1.159 145 T CA -0.841 61.367 62.100 0.179 0.000 1.008 145 T CB 2.830 71.793 68.868 0.158 0.000 1.289 145 T HN -0.069 nan 8.240 nan 0.000 0.514 146 S N -0.998 114.747 115.700 0.075 0.000 2.588 146 S HA 0.546 5.015 4.470 -0.003 0.000 0.269 146 S C -0.676 173.919 174.600 -0.008 0.000 1.157 146 S CA -0.888 57.335 58.200 0.037 0.000 0.824 146 S CB 1.131 64.360 63.200 0.048 0.000 1.126 146 S HN 0.751 nan 8.310 nan 0.000 0.464 147 L N 1.334 122.545 121.223 -0.019 0.000 2.693 147 L HA 0.404 4.743 4.340 -0.003 0.000 0.235 147 L C 0.241 177.094 176.870 -0.027 0.000 1.127 147 L CA 0.028 54.833 54.840 -0.059 0.000 0.914 147 L CB -0.011 41.994 42.059 -0.090 0.000 1.193 147 L HN 0.363 nan 8.230 nan 0.000 0.502 148 K N 1.862 122.261 120.400 -0.001 0.000 2.276 148 K HA 0.203 4.521 4.320 -0.003 0.000 0.285 148 K C 0.114 176.720 176.600 0.011 0.000 1.062 148 K CA -0.331 55.962 56.287 0.010 0.000 0.918 148 K CB 1.142 33.652 32.500 0.017 0.000 1.055 148 K HN -0.063 nan 8.250 nan 0.000 0.477 149 K N 1.203 121.610 120.400 0.011 0.000 2.382 149 K HA 0.007 4.325 4.320 -0.003 0.000 0.275 149 K C 0.905 177.515 176.600 0.017 0.000 1.009 149 K CA 1.226 57.521 56.287 0.012 0.000 0.970 149 K CB 0.839 33.346 32.500 0.012 0.000 0.934 149 K HN 0.870 nan 8.250 nan 0.000 0.479 150 G N 1.589 110.402 108.800 0.020 0.000 2.659 150 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.212 150 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.212 150 G C 0.157 175.073 174.900 0.028 0.000 1.226 150 G CA 0.290 45.403 45.100 0.022 0.000 0.739 150 G HN 0.750 nan 8.290 nan 0.000 0.528 151 S N 2.346 118.064 115.700 0.031 0.000 2.552 151 S HA 0.309 4.777 4.470 -0.003 0.000 0.289 151 S C 1.928 176.564 174.600 0.059 0.000 1.304 151 S CA 0.980 59.203 58.200 0.039 0.000 1.063 151 S CB 0.890 64.113 63.200 0.037 0.000 0.848 151 S HN 0.903 nan 8.310 nan 0.000 0.499 152 K N 4.233 124.665 120.400 0.054 0.000 2.280 152 K HA -0.068 4.251 4.320 -0.003 0.000 0.202 152 K C 1.202 177.874 176.600 0.120 0.000 1.047 152 K CA 1.216 57.541 56.287 0.063 0.000 0.942 152 K CB -0.509 32.002 32.500 0.019 0.000 0.739 152 K HN 0.728 nan 8.250 nan 0.000 0.457 153 L N 1.690 122.997 121.223 0.140 0.000 2.685 153 L HA 0.148 4.486 4.340 -0.003 0.000 0.233 153 L C 0.306 177.367 176.870 0.318 0.000 1.173 153 L CA -0.546 54.438 54.840 0.240 0.000 0.961 153 L CB -0.458 41.688 42.059 0.144 0.000 1.217 153 L HN 0.095 nan 8.230 nan 0.000 0.478 154 N N 1.607 120.442 118.700 0.225 0.000 2.497 154 N HA 0.081 4.819 4.740 -0.003 0.000 0.271 154 N C 0.849 176.281 175.510 -0.129 0.000 1.142 154 N CA 0.012 53.094 53.050 0.054 0.000 0.965 154 N CB 0.984 39.489 38.487 0.032 0.000 1.077 154 N HN 0.280 nan 8.380 nan 0.000 0.462 155 I N 0.639 121.044 120.570 -0.275 0.000 3.854 155 I HA 0.278 4.446 4.170 -0.003 0.000 0.312 155 I C 0.365 176.305 176.117 -0.294 0.000 1.273 155 I CA 0.200 61.199 61.300 -0.502 0.000 1.298 155 I CB 0.258 37.941 38.000 -0.529 0.000 1.071 155 I HN 0.331 nan 8.210 nan 0.000 0.428 156 L N 3.509 124.620 121.223 -0.187 0.000 3.029 156 L HA 0.262 4.600 4.340 -0.003 0.000 0.231 156 L C -0.304 176.515 176.870 -0.084 0.000 1.327 156 L CA -0.372 54.388 54.840 -0.134 0.000 1.166 156 L CB -0.560 41.407 42.059 -0.153 0.000 1.532 156 L HN 0.429 nan 8.230 nan 0.000 0.473 157 D N -1.922 118.424 120.400 -0.089 0.000 2.507 157 D HA -0.045 4.593 4.640 -0.003 0.000 0.280 157 D C 0.917 177.202 176.300 -0.026 0.000 1.219 157 D CA -0.465 53.511 54.000 -0.040 0.000 1.085 157 D CB 0.744 41.530 40.800 -0.024 0.000 1.134 157 D HN -0.019 nan 8.370 nan 0.000 0.583 158 E N -0.912 119.284 120.200 -0.006 0.000 2.106 158 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 158 E C 1.181 177.780 176.600 -0.002 0.000 0.984 158 E CA 1.207 57.607 56.400 0.001 0.000 0.806 158 E CB -0.144 29.561 29.700 0.009 0.000 0.750 158 E HN 0.418 nan 8.360 nan 0.000 0.458 159 D N -0.503 119.895 120.400 -0.005 0.000 2.219 159 D HA 0.035 4.673 4.640 -0.003 0.000 0.205 159 D C 0.827 177.113 176.300 -0.022 0.000 0.970 159 D CA 1.199 55.196 54.000 -0.006 0.000 0.851 159 D CB -0.188 40.612 40.800 0.000 0.000 0.943 159 D HN 0.337 nan 8.370 nan 0.000 0.488 160 G N -1.063 107.708 108.800 -0.048 0.000 2.698 160 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.233 160 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.233 160 G C -0.387 174.439 174.900 -0.123 0.000 1.352 160 G CA -0.059 44.998 45.100 -0.073 0.000 0.879 160 G HN 0.347 nan 8.290 nan 0.000 0.567 161 S N -1.230 114.383 115.700 -0.145 0.000 2.607 161 S HA 0.913 5.381 4.470 -0.003 0.000 0.273 161 S C -0.087 174.408 174.600 -0.175 0.000 1.148 161 S CA 0.158 58.229 58.200 -0.215 0.000 0.833 161 S CB 1.926 64.874 63.200 -0.420 0.000 1.130 161 S HN 2.253 nan 8.310 nan 0.000 0.470 162 A N 1.006 123.708 122.820 -0.197 0.000 2.371 162 A HA 0.839 5.157 4.320 -0.003 0.000 0.311 162 A C -1.487 175.966 177.584 -0.218 0.000 1.068 162 A CA -0.598 51.368 52.037 -0.118 0.000 0.744 162 A CB 0.453 19.412 19.000 -0.069 0.000 1.239 162 A HN 0.580 nan 8.150 nan 0.000 0.435 163 F N 1.942 121.921 119.950 0.049 0.000 2.415 163 F HA 0.610 5.136 4.527 -0.001 0.000 0.348 163 F C 0.221 176.094 175.800 0.121 0.000 1.119 163 F CA -0.233 57.857 58.000 0.149 0.000 1.069 163 F CB 1.348 40.486 39.000 0.229 0.000 1.124 163 F HN 0.304 nan 8.300 nan 0.000 0.472 164 I N 4.585 125.371 120.570 0.360 0.000 2.545 164 I HA 0.411 4.580 4.170 -0.003 0.000 0.292 164 I C -0.571 175.752 176.117 0.345 0.000 1.040 164 I CA -0.758 60.639 61.300 0.163 0.000 1.068 164 I CB 2.261 40.195 38.000 -0.109 0.000 1.251 164 I HN 0.432 nan 8.210 nan 0.000 0.424 165 I N 4.722 125.381 120.570 0.149 0.000 2.428 165 I HA 0.342 4.511 4.170 -0.003 0.000 0.296 165 I C 0.074 176.247 176.117 0.093 0.000 0.985 165 I CA -0.631 60.765 61.300 0.161 0.000 1.260 165 I CB 0.971 38.976 38.000 0.009 0.000 1.389 165 I HN 0.468 nan 8.210 nan 0.000 0.484 166 H N 3.777 122.963 119.070 0.192 0.000 2.517 166 H HA 0.119 4.672 4.556 -0.005 0.000 0.346 166 H C 0.514 175.910 175.328 0.112 0.000 1.222 166 H CA -0.385 55.770 56.048 0.179 0.000 1.314 166 H CB 1.934 31.836 29.762 0.233 0.000 1.609 166 H HN 0.684 nan 8.280 nan 0.000 0.571 167 E N 0.727 121.054 120.200 0.213 0.000 2.274 167 E HA -0.071 4.278 4.350 -0.003 0.000 0.194 167 E C -0.176 176.490 176.600 0.110 0.000 0.996 167 E CA 0.888 57.364 56.400 0.127 0.000 0.840 167 E CB 0.575 30.333 29.700 0.096 0.000 0.772 167 E HN 0.513 nan 8.360 nan 0.000 0.491 168 Q N -0.718 119.162 119.800 0.133 0.000 2.693 168 Q HA 0.624 4.963 4.340 -0.003 0.000 0.306 168 Q C -1.429 174.617 176.000 0.077 0.000 0.969 168 Q CA -0.745 55.107 55.803 0.082 0.000 0.757 168 Q CB 1.942 30.718 28.738 0.064 0.000 1.494 168 Q HN 0.198 nan 8.270 nan 0.000 0.459 169 A N 0.787 123.622 122.820 0.026 0.000 2.371 169 A HA 0.183 4.501 4.320 -0.003 0.000 0.257 169 A C -0.490 177.067 177.584 -0.044 0.000 1.089 169 A CA -0.109 51.916 52.037 -0.020 0.000 0.794 169 A CB 0.243 19.207 19.000 -0.061 0.000 1.029 169 A HN 0.571 nan 8.150 nan 0.000 0.488 170 D N 0.796 121.143 120.400 -0.088 0.000 2.348 170 D HA 0.108 4.746 4.640 -0.003 0.000 0.253 170 D C 0.104 176.226 176.300 -0.297 0.000 1.161 170 D CA -0.062 53.885 54.000 -0.089 0.000 0.876 170 D CB 0.975 41.797 40.800 0.037 0.000 1.160 170 D HN 0.527 nan 8.370 nan 0.000 0.459 171 D N 2.961 123.299 120.400 -0.103 0.000 2.340 171 D HA -0.112 4.527 4.640 -0.003 0.000 0.220 171 D C 0.425 176.756 176.300 0.051 0.000 1.039 171 D CA -0.086 53.866 54.000 -0.080 0.000 0.866 171 D CB -0.714 40.089 40.800 0.004 0.000 0.913 171 D HN 0.645 nan 8.370 nan 0.000 0.523 172 Y N -1.521 118.866 120.300 0.146 0.000 4.668 172 Y HA -0.299 4.249 4.550 -0.003 0.000 0.234 172 Y C 0.826 176.739 175.900 0.022 0.000 1.056 172 Y CA 0.322 58.469 58.100 0.079 0.000 2.025 172 Y CB -1.299 37.252 38.460 0.153 0.000 1.613 172 Y HN 0.280 nan 8.280 nan 0.000 0.653 173 L N -1.558 119.787 121.223 0.204 0.000 2.627 173 L HA 0.271 4.610 4.340 -0.003 0.000 0.253 173 L C 0.709 177.655 176.870 0.127 0.000 1.042 173 L CA 1.341 56.258 54.840 0.128 0.000 1.110 173 L CB 0.327 42.451 42.059 0.108 0.000 2.151 173 L HN -0.050 nan 8.230 nan 0.000 0.539 174 T N 2.348 116.992 114.554 0.150 0.000 2.884 174 T HA 0.262 4.611 4.350 -0.003 0.000 0.298 174 T C 0.052 174.821 174.700 0.115 0.000 0.998 174 T CA -0.248 61.910 62.100 0.097 0.000 1.124 174 T CB 0.334 69.229 68.868 0.045 0.000 0.931 174 T HN 0.125 nan 8.240 nan 0.000 0.531 175 N N 3.639 122.374 118.700 0.059 0.000 2.530 175 N HA 0.215 4.953 4.740 -0.003 0.000 0.273 175 N C -1.369 174.112 175.510 -0.048 0.000 1.173 175 N CA -1.512 51.556 53.050 0.030 0.000 0.967 175 N CB 1.270 39.773 38.487 0.026 0.000 1.109 175 N HN 0.448 nan 8.380 nan 0.000 0.453 176 P HA 0.163 nan 4.420 nan 0.000 0.275 176 P C -0.343 176.687 177.300 -0.450 0.000 1.310 176 P CA 0.158 63.188 63.100 -0.116 0.000 0.904 176 P CB 0.371 31.993 31.700 -0.130 0.000 1.381 177 S N -2.084 113.218 115.700 -0.663 0.000 3.025 177 S HA 0.477 4.945 4.470 -0.003 0.000 0.251 177 S C 1.115 175.277 174.600 -0.730 0.000 0.954 177 S CA 0.116 57.664 58.200 -1.087 0.000 1.092 177 S CB -0.483 62.228 63.200 -0.815 0.000 1.079 177 S HN 0.218 nan 8.310 nan 0.000 0.543 178 G N 2.305 110.816 108.800 -0.481 0.000 2.168 178 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.257 178 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.257 178 G C 0.395 175.274 174.900 -0.035 0.000 0.997 178 G CA 0.116 45.217 45.100 0.001 0.000 0.708 178 G HN 0.831 nan 8.290 nan 0.000 0.520 179 N N -1.357 117.292 118.700 -0.085 0.000 2.747 179 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 179 N C 1.224 176.715 175.510 -0.031 0.000 1.107 179 N CA 1.262 54.286 53.050 -0.042 0.000 0.707 179 N CB -1.222 37.258 38.487 -0.011 0.000 1.054 179 N HN 0.711 nan 8.380 nan 0.000 0.555 180 S N -0.709 114.941 115.700 -0.083 0.000 2.561 180 S HA 0.292 4.760 4.470 -0.003 0.000 0.225 180 S C 1.394 176.079 174.600 0.141 0.000 0.977 180 S CA 0.636 58.806 58.200 -0.050 0.000 0.926 180 S CB 0.430 63.430 63.200 -0.333 0.000 0.769 180 S HN 0.974 nan 8.310 nan 0.000 0.533 181 G N 1.585 110.472 108.800 0.145 0.000 2.593 181 G HA2 0.012 3.970 3.960 -0.003 0.000 0.237 181 G HA3 0.012 3.970 3.960 -0.003 0.000 0.237 181 G C -0.054 175.020 174.900 0.290 0.000 1.312 181 G CA -0.662 44.542 45.100 0.175 0.000 0.896 181 G HN 0.926 nan 8.290 nan 0.000 0.574 182 A N -0.022 122.904 122.820 0.177 0.000 2.445 182 A HA 0.597 4.916 4.320 -0.003 0.000 0.242 182 A C 0.940 178.557 177.584 0.055 0.000 1.075 182 A CA 0.785 52.886 52.037 0.106 0.000 0.777 182 A CB 0.116 19.147 19.000 0.050 0.000 1.013 182 A HN 0.851 nan 8.150 nan 0.000 0.493 183 R N 1.425 121.907 120.500 -0.030 0.000 2.216 183 R HA 0.357 4.695 4.340 -0.003 0.000 0.332 183 R C 0.261 176.639 176.300 0.130 0.000 1.056 183 R CA 0.012 56.039 56.100 -0.121 0.000 0.901 183 R CB 0.308 30.569 30.300 -0.065 0.000 1.039 183 R HN 0.778 nan 8.270 nan 0.000 0.456 184 I N -1.009 119.628 120.570 0.112 0.000 4.139 184 I HA 0.208 4.376 4.170 -0.003 0.000 0.320 184 I C -0.095 176.163 176.117 0.235 0.000 1.290 184 I CA -0.133 61.266 61.300 0.164 0.000 1.253 184 I CB 0.830 38.878 38.000 0.080 0.000 1.122 184 I HN 0.072 nan 8.210 nan 0.000 0.421 185 V N 0.720 120.702 119.914 0.113 0.000 2.876 185 V HA 0.527 4.645 4.120 -0.003 0.000 0.312 185 V C -1.023 174.836 176.094 -0.392 0.000 1.085 185 V CA -0.784 61.475 62.300 -0.069 0.000 0.945 185 V CB 2.041 33.825 31.823 -0.066 0.000 1.017 185 V HN 0.361 nan 8.190 nan 0.000 0.428 186 c N 2.407 120.607 118.600 -0.667 0.000 2.782 186 c HA 0.926 5.495 4.570 -0.003 0.000 0.328 186 c C 0.143 174.021 174.090 -0.353 0.000 1.145 186 c CA 0.121 56.019 56.329 -0.717 0.000 1.358 186 c CB 0.840 42.383 42.510 -1.612 0.000 1.841 186 c HN 1.249 nan 8.230 nan 0.000 0.477 187 G N 2.953 111.680 108.800 -0.123 0.000 2.662 187 G HA2 0.767 4.725 3.960 -0.003 0.000 0.302 187 G HA3 0.767 4.725 3.960 -0.003 0.000 0.302 187 G C -1.006 173.941 174.900 0.078 0.000 1.389 187 G CA 0.040 45.129 45.100 -0.018 0.000 0.998 187 G HN 1.393 nan 8.290 nan 0.000 0.502 188 A N 1.675 124.522 122.820 0.045 0.000 2.292 188 A HA 0.696 5.014 4.320 -0.003 0.000 0.319 188 A C -0.517 177.127 177.584 0.101 0.000 1.206 188 A CA -0.582 51.493 52.037 0.064 0.000 0.835 188 A CB 1.336 20.350 19.000 0.023 0.000 1.164 188 A HN 1.015 nan 8.150 nan 0.000 0.505 189 L N 3.514 124.811 121.223 0.124 0.000 2.260 189 L HA 0.415 4.753 4.340 -0.003 0.000 0.289 189 L C -0.901 175.994 176.870 0.041 0.000 1.057 189 L CA -0.353 54.552 54.840 0.108 0.000 0.811 189 L CB 0.500 42.646 42.059 0.145 0.000 1.184 189 L HN 0.544 nan 8.230 nan 0.000 0.429 190 L N 5.089 126.342 121.223 0.049 0.000 2.349 190 L HA 0.566 4.904 4.340 -0.003 0.000 0.275 190 L C 0.864 177.746 176.870 0.019 0.000 1.115 190 L CA 0.189 55.048 54.840 0.031 0.000 0.820 190 L CB 0.783 42.867 42.059 0.042 0.000 1.135 190 L HN 0.721 nan 8.230 nan 0.000 0.445 191 G N 0.000 108.802 108.800 0.004 0.000 5.446 191 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 191 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 191 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925