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 1ble_1_A DATA FIRST_RESID 2 DATA SEQUENCE MNIVLARIDD RFIHGQILTR WIKVHAADRI IVVSDDIAQD EMRKTLILSV DATA SEQUENCE APSNVKASAV SVSKMAKAFH SPRYEGVTAM LLFENPSDIV SLIEAGVPIK DATA SEQUENCE TVNVGGMRFE NHRRQITKSV SVTEQDIKAF ETLSDKGVKL ELRQLPSDAS DATA SEQUENCE EDFVQILRNV T 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.405 176.300 0.175 0.000 1.140 2 M CA 0.000 55.316 55.300 0.026 0.000 0.988 2 M CB 0.000 32.686 32.600 0.144 0.000 1.302 3 N N 5.177 123.950 118.700 0.123 0.000 2.500 3 N HA 0.420 5.161 4.740 0.000 0.000 0.236 3 N C -1.281 174.279 175.510 0.082 0.000 1.022 3 N CA -0.340 52.778 53.050 0.112 0.000 0.935 3 N CB 0.677 39.205 38.487 0.070 0.000 1.147 3 N HN 0.587 nan 8.380 nan 0.000 0.512 4 I N 4.930 125.550 120.570 0.083 0.000 2.308 4 I HA -0.018 4.152 4.170 0.000 0.000 0.293 4 I C 1.642 177.723 176.117 -0.060 0.000 1.078 4 I CA -0.420 60.879 61.300 -0.003 0.000 1.292 4 I CB 1.168 39.141 38.000 -0.046 0.000 1.423 4 I HN 0.499 nan 8.210 nan 0.000 0.493 5 V N 5.219 125.054 119.914 -0.132 0.000 3.235 5 V HA 0.230 4.351 4.120 0.000 0.000 0.259 5 V C 0.218 176.063 176.094 -0.416 0.000 1.133 5 V CA 0.468 62.592 62.300 -0.293 0.000 1.128 5 V CB 0.078 31.646 31.823 -0.425 0.000 0.757 5 V HN 0.585 nan 8.190 nan 0.000 0.469 6 L N 0.454 121.521 121.223 -0.261 0.000 2.666 6 L HA 0.794 5.134 4.340 0.000 0.000 0.259 6 L C -0.909 175.887 176.870 -0.123 0.000 0.919 6 L CA 0.034 54.752 54.840 -0.205 0.000 0.927 6 L CB 1.511 43.428 42.059 -0.237 0.000 1.423 6 L HN 0.166 nan 8.230 nan 0.000 0.426 7 A N 4.768 127.542 122.820 -0.077 0.000 2.291 7 A HA 0.869 5.189 4.320 0.000 0.000 0.311 7 A C -0.761 176.831 177.584 0.013 0.000 1.224 7 A CA -0.570 51.508 52.037 0.067 0.000 0.821 7 A CB 0.915 19.963 19.000 0.078 0.000 1.172 7 A HN 0.745 nan 8.150 nan 0.000 0.494 8 R N 2.917 123.446 120.500 0.049 0.000 2.670 8 R HA 0.700 5.040 4.340 0.000 0.000 0.289 8 R C -1.483 174.845 176.300 0.047 0.000 0.965 8 R CA -0.655 55.407 56.100 -0.062 0.000 0.899 8 R CB 1.145 31.312 30.300 -0.223 0.000 1.173 8 R HN 0.677 nan 8.270 nan 0.000 0.456 9 I N 3.204 123.755 120.570 -0.030 0.000 2.336 9 I HA 0.272 4.443 4.170 0.000 0.000 0.292 9 I C -0.737 175.311 176.117 -0.115 0.000 0.991 9 I CA -0.260 61.026 61.300 -0.024 0.000 1.227 9 I CB 1.616 39.595 38.000 -0.034 0.000 1.366 9 I HN 0.551 nan 8.210 nan 0.000 0.466 10 D N 5.124 125.412 120.400 -0.187 0.000 2.419 10 D HA 0.072 4.713 4.640 0.000 0.000 0.219 10 D C 0.239 176.215 176.300 -0.540 0.000 1.349 10 D CA -0.328 53.504 54.000 -0.280 0.000 0.964 10 D CB 1.346 42.012 40.800 -0.225 0.000 1.463 10 D HN 0.411 nan 8.370 nan 0.000 0.573 11 D N 1.557 121.716 120.400 -0.401 0.000 2.133 11 D HA -0.123 4.518 4.640 0.000 0.000 0.195 11 D C 1.576 177.583 176.300 -0.489 0.000 0.997 11 D CA 1.080 54.840 54.000 -0.401 0.000 0.840 11 D CB 0.355 41.047 40.800 -0.180 0.000 0.947 11 D HN 0.408 nan 8.370 nan 0.000 0.452 12 R N -1.441 118.862 120.500 -0.328 0.000 2.299 12 R HA 0.044 4.385 4.340 0.000 0.000 0.197 12 R C 0.696 177.001 176.300 0.009 0.000 0.971 12 R CA -0.182 55.845 56.100 -0.122 0.000 1.030 12 R CB 0.158 30.423 30.300 -0.058 0.000 0.932 12 R HN 0.089 nan 8.270 nan 0.000 0.477 13 F N -0.399 119.569 119.950 0.030 0.000 2.506 13 F HA -0.372 4.155 4.527 0.000 0.000 0.734 13 F C 0.781 176.612 175.800 0.053 0.000 0.569 13 F CA 0.980 58.994 58.000 0.023 0.000 0.857 13 F CB -0.965 38.038 39.000 0.005 0.000 1.564 13 F HN -0.100 nan 8.300 nan 0.000 0.273 14 I N 1.798 122.551 120.570 0.304 0.000 2.234 14 I HA 0.152 4.322 4.170 0.000 0.000 0.287 14 I C 0.082 176.304 176.117 0.175 0.000 1.131 14 I CA 0.190 61.601 61.300 0.185 0.000 1.335 14 I CB -0.744 37.328 38.000 0.119 0.000 1.511 14 I HN 0.350 nan 8.210 nan 0.000 0.588 15 H N 3.674 122.795 119.070 0.085 0.000 2.469 15 H HA 0.506 5.062 4.556 0.000 0.000 0.342 15 H C 0.613 175.975 175.328 0.057 0.000 1.115 15 H CA 0.731 56.817 56.048 0.063 0.000 1.204 15 H CB 1.975 31.766 29.762 0.049 0.000 1.492 15 H HN 0.675 nan 8.280 nan 0.000 0.499 16 G N 3.924 112.581 108.800 -0.238 0.000 2.581 16 G HA2 -0.323 3.637 3.960 0.000 0.000 0.289 16 G HA3 -0.323 3.637 3.960 0.000 0.000 0.289 16 G C 0.511 175.449 174.900 0.064 0.000 1.303 16 G CA 0.675 45.748 45.100 -0.046 0.000 0.931 16 G HN 0.739 nan 8.290 nan 0.000 0.555 17 Q N -0.138 119.708 119.800 0.076 0.000 2.403 17 Q HA 0.195 4.536 4.340 0.000 0.000 0.203 17 Q C 2.653 178.709 176.000 0.093 0.000 0.932 17 Q CA 0.124 55.965 55.803 0.064 0.000 0.945 17 Q CB 0.070 28.828 28.738 0.034 0.000 1.045 17 Q HN 0.577 nan 8.270 nan 0.000 0.511 18 I N 0.658 121.316 120.570 0.146 0.000 2.053 18 I HA -0.328 3.842 4.170 0.000 0.000 0.236 18 I C 2.213 178.486 176.117 0.261 0.000 1.038 18 I CA 1.410 62.824 61.300 0.190 0.000 1.304 18 I CB -1.015 37.116 38.000 0.219 0.000 1.023 18 I HN 0.295 nan 8.210 nan 0.000 0.395 19 L N 0.639 122.013 121.223 0.253 0.000 2.081 19 L HA -0.215 4.125 4.340 0.000 0.000 0.212 19 L C 2.619 179.629 176.870 0.233 0.000 1.080 19 L CA 2.013 57.017 54.840 0.274 0.000 0.754 19 L CB -0.770 41.397 42.059 0.181 0.000 0.893 19 L HN 0.269 nan 8.230 nan 0.000 0.433 20 T N -0.833 113.808 114.554 0.145 0.000 2.759 20 T HA -0.183 4.167 4.350 0.000 0.000 0.269 20 T C 1.958 176.699 174.700 0.068 0.000 1.042 20 T CA 1.335 63.491 62.100 0.094 0.000 1.140 20 T CB -0.188 68.713 68.868 0.056 0.000 0.864 20 T HN 0.366 nan 8.240 nan 0.000 0.455 21 R N -0.337 120.179 120.500 0.028 0.000 2.092 21 R HA -0.067 4.273 4.340 0.000 0.000 0.231 21 R C 2.258 178.462 176.300 -0.161 0.000 1.119 21 R CA 1.258 57.296 56.100 -0.103 0.000 0.970 21 R CB -0.402 29.785 30.300 -0.189 0.000 0.864 21 R HN 0.481 nan 8.270 nan 0.000 0.440 22 W N 1.058 122.384 121.300 0.043 0.000 2.388 22 W HA -0.023 4.637 4.660 0.000 0.000 0.294 22 W C 2.056 178.637 176.519 0.104 0.000 1.212 22 W CA 0.485 57.875 57.345 0.076 0.000 1.271 22 W CB -0.282 29.244 29.460 0.109 0.000 1.126 22 W HN -0.036 nan 8.180 nan 0.000 0.535 23 I N 0.435 121.176 120.570 0.286 0.000 2.113 23 I HA -0.347 3.824 4.170 0.000 0.000 0.238 23 I C 2.391 178.586 176.117 0.129 0.000 1.070 23 I CA 1.261 62.682 61.300 0.202 0.000 1.332 23 I CB -0.559 37.526 38.000 0.141 0.000 1.044 23 I HN -0.193 nan 8.210 nan 0.000 0.402 24 K N 0.416 120.854 120.400 0.063 0.000 2.160 24 K HA -0.123 4.197 4.320 0.000 0.000 0.206 24 K C 2.054 178.653 176.600 -0.001 0.000 1.047 24 K CA 1.158 57.457 56.287 0.021 0.000 0.930 24 K CB -0.679 31.814 32.500 -0.011 0.000 0.720 24 K HN 0.265 nan 8.250 nan 0.000 0.450 25 V N 0.497 120.390 119.914 -0.035 0.000 2.488 25 V HA -0.146 3.974 4.120 0.000 0.000 0.246 25 V C 1.958 177.993 176.094 -0.098 0.000 1.046 25 V CA 1.361 63.588 62.300 -0.121 0.000 1.053 25 V CB -0.436 31.225 31.823 -0.269 0.000 0.679 25 V HN 0.323 nan 8.190 nan 0.000 0.458 26 H N -0.323 118.799 119.070 0.088 0.000 2.592 26 H HA 0.444 5.000 4.556 0.000 0.000 0.265 26 H C 1.468 176.837 175.328 0.070 0.000 0.955 26 H CA 0.619 56.725 56.048 0.097 0.000 1.175 26 H CB 0.218 30.063 29.762 0.139 0.000 1.433 26 H HN 0.380 nan 8.280 nan 0.000 0.537 27 A N 0.982 123.900 122.820 0.163 0.000 2.360 27 A HA -0.063 4.257 4.320 0.000 0.000 0.289 27 A C 0.563 178.214 177.584 0.112 0.000 1.437 27 A CA 0.564 52.666 52.037 0.108 0.000 0.734 27 A CB -1.972 17.076 19.000 0.080 0.000 1.145 27 A HN 0.528 nan 8.150 nan 0.000 0.374 28 A N 0.392 123.281 122.820 0.116 0.000 2.303 28 A HA 0.682 5.003 4.320 0.000 0.000 0.317 28 A C 0.902 178.524 177.584 0.063 0.000 1.149 28 A CA 0.075 52.163 52.037 0.085 0.000 0.822 28 A CB 0.432 19.482 19.000 0.084 0.000 1.131 28 A HN 0.530 nan 8.150 nan 0.000 0.493 29 D N 0.458 120.888 120.400 0.050 0.000 2.162 29 D HA 0.021 4.661 4.640 0.000 0.000 0.205 29 D C 0.613 176.932 176.300 0.033 0.000 0.964 29 D CA 1.114 55.140 54.000 0.043 0.000 0.847 29 D CB 0.158 40.986 40.800 0.047 0.000 0.988 29 D HN 0.734 nan 8.370 nan 0.000 0.480 30 R N -0.029 120.484 120.500 0.022 0.000 2.808 30 R HA 0.693 5.033 4.340 0.000 0.000 0.272 30 R C -0.979 175.312 176.300 -0.014 0.000 0.995 30 R CA -0.717 55.384 56.100 0.001 0.000 0.917 30 R CB 1.709 31.999 30.300 -0.017 0.000 1.217 30 R HN -0.183 nan 8.270 nan 0.000 0.471 31 I N 2.735 123.289 120.570 -0.026 0.000 2.406 31 I HA 0.410 4.580 4.170 0.000 0.000 0.290 31 I C -0.571 175.498 176.117 -0.080 0.000 0.999 31 I CA -0.972 60.304 61.300 -0.040 0.000 1.124 31 I CB 1.835 39.827 38.000 -0.014 0.000 1.289 31 I HN 0.459 nan 8.210 nan 0.000 0.441 32 I N 6.633 127.131 120.570 -0.120 0.000 2.436 32 I HA 0.334 4.504 4.170 0.000 0.000 0.289 32 I C -0.414 175.574 176.117 -0.215 0.000 1.010 32 I CA -0.878 60.327 61.300 -0.159 0.000 1.098 32 I CB 2.207 40.104 38.000 -0.172 0.000 1.266 32 I HN 0.146 nan 8.210 nan 0.000 0.434 33 V N 7.195 126.983 119.914 -0.211 0.000 2.406 33 V HA 0.244 4.364 4.120 0.000 0.000 0.272 33 V C 0.018 175.955 176.094 -0.262 0.000 1.043 33 V CA -0.490 61.663 62.300 -0.245 0.000 0.915 33 V CB 1.554 33.196 31.823 -0.301 0.000 0.988 33 V HN 0.396 nan 8.190 nan 0.000 0.466 34 V N 4.987 124.677 119.914 -0.373 0.000 2.328 34 V HA 0.714 4.834 4.120 0.000 0.000 0.278 34 V C 0.028 176.070 176.094 -0.088 0.000 1.021 34 V CA -0.013 62.133 62.300 -0.257 0.000 0.838 34 V CB 1.222 32.842 31.823 -0.338 0.000 0.999 34 V HN 0.919 nan 8.190 nan 0.000 0.447 35 S N 2.595 118.277 115.700 -0.030 0.000 2.586 35 S HA 0.289 4.760 4.470 0.000 0.000 0.296 35 S C -0.043 174.560 174.600 0.004 0.000 1.120 35 S CA -0.564 57.652 58.200 0.026 0.000 0.927 35 S CB 1.741 64.969 63.200 0.046 0.000 1.114 35 S HN 0.666 nan 8.310 nan 0.000 0.453 36 D N 3.012 123.423 120.400 0.018 0.000 2.117 36 D HA -0.004 4.636 4.640 0.000 0.000 0.198 36 D C 1.093 177.393 176.300 -0.001 0.000 0.982 36 D CA 1.641 55.644 54.000 0.006 0.000 0.828 36 D CB 0.023 40.829 40.800 0.010 0.000 0.967 36 D HN 0.671 nan 8.370 nan 0.000 0.464 37 D N 0.115 120.520 120.400 0.008 0.000 2.087 37 D HA -0.115 4.525 4.640 0.000 0.000 0.192 37 D C 1.960 178.256 176.300 -0.008 0.000 0.993 37 D CA 0.723 54.726 54.000 0.006 0.000 0.828 37 D CB -0.226 40.587 40.800 0.021 0.000 0.968 37 D HN 0.199 nan 8.370 nan 0.000 0.448 38 I N 0.522 121.082 120.570 -0.017 0.000 2.454 38 I HA -0.218 3.952 4.170 0.000 0.000 0.254 38 I C 2.141 178.216 176.117 -0.071 0.000 1.156 38 I CA 0.760 62.025 61.300 -0.058 0.000 1.433 38 I CB -0.102 37.829 38.000 -0.114 0.000 1.082 38 I HN -0.010 nan 8.210 nan 0.000 0.432 39 A N -0.373 122.414 122.820 -0.054 0.000 2.072 39 A HA -0.078 4.243 4.320 0.000 0.000 0.216 39 A C 2.096 179.659 177.584 -0.036 0.000 1.156 39 A CA 0.761 52.767 52.037 -0.052 0.000 0.701 39 A CB -0.148 18.825 19.000 -0.044 0.000 0.816 39 A HN 0.447 nan 8.150 nan 0.000 0.458 40 Q N -0.675 119.109 119.800 -0.027 0.000 2.282 40 Q HA 0.059 4.400 4.340 0.000 0.000 0.206 40 Q C -0.526 175.462 176.000 -0.019 0.000 0.878 40 Q CA -0.070 55.722 55.803 -0.019 0.000 0.944 40 Q CB 0.570 29.301 28.738 -0.012 0.000 1.100 40 Q HN 0.453 nan 8.270 nan 0.000 0.509 41 D N 1.423 121.808 120.400 -0.025 0.000 2.473 41 D HA 0.000 4.641 4.640 0.000 0.000 0.226 41 D C 0.741 177.023 176.300 -0.029 0.000 1.089 41 D CA -0.003 53.984 54.000 -0.022 0.000 0.883 41 D CB 0.848 41.638 40.800 -0.018 0.000 1.029 41 D HN 0.263 nan 8.370 nan 0.000 0.517 42 E N 3.019 123.205 120.200 -0.023 0.000 2.130 42 E HA -0.288 4.062 4.350 0.000 0.000 0.196 42 E C 1.728 178.313 176.600 -0.026 0.000 0.998 42 E CA 1.002 57.387 56.400 -0.024 0.000 0.806 42 E CB -0.312 29.378 29.700 -0.017 0.000 0.738 42 E HN 0.458 nan 8.360 nan 0.000 0.459 43 M N 0.107 119.695 119.600 -0.020 0.000 2.557 43 M HA 0.012 4.492 4.480 0.000 0.000 0.259 43 M C 2.104 178.390 176.300 -0.023 0.000 1.086 43 M CA 1.183 56.472 55.300 -0.017 0.000 1.096 43 M CB 0.277 32.872 32.600 -0.008 0.000 1.424 43 M HN -0.054 nan 8.290 nan 0.000 0.488 44 R N -0.528 119.952 120.500 -0.034 0.000 2.250 44 R HA 0.093 4.433 4.340 0.000 0.000 0.194 44 R C 2.102 178.345 176.300 -0.096 0.000 0.927 44 R CA 0.296 56.366 56.100 -0.051 0.000 1.052 44 R CB 0.147 30.425 30.300 -0.037 0.000 1.055 44 R HN 0.326 nan 8.270 nan 0.000 0.537 45 K N 0.019 120.364 120.400 -0.091 0.000 1.985 45 K HA -0.099 4.221 4.320 0.000 0.000 0.210 45 K C 1.409 177.946 176.600 -0.104 0.000 1.047 45 K CA 2.064 58.282 56.287 -0.115 0.000 0.932 45 K CB -0.106 32.342 32.500 -0.087 0.000 0.716 45 K HN 0.017 nan 8.250 nan 0.000 0.439 46 T N 2.277 116.789 114.554 -0.069 0.000 2.580 46 T HA -0.218 4.132 4.350 0.000 0.000 0.265 46 T C 1.825 176.491 174.700 -0.056 0.000 1.063 46 T CA 1.740 63.808 62.100 -0.054 0.000 1.170 46 T CB -0.439 68.407 68.868 -0.036 0.000 0.863 46 T HN 0.256 nan 8.240 nan 0.000 0.418 47 L N 0.203 121.397 121.223 -0.048 0.000 2.197 47 L HA -0.118 4.222 4.340 0.000 0.000 0.215 47 L C 2.096 178.936 176.870 -0.049 0.000 1.095 47 L CA 1.374 56.193 54.840 -0.035 0.000 0.764 47 L CB -0.330 41.717 42.059 -0.020 0.000 0.897 47 L HN 0.344 nan 8.230 nan 0.000 0.436 48 I N -1.246 119.261 120.570 -0.105 0.000 2.296 48 I HA -0.233 3.937 4.170 0.000 0.000 0.242 48 I C 1.775 177.826 176.117 -0.111 0.000 1.087 48 I CA 0.851 62.058 61.300 -0.155 0.000 1.393 48 I CB -0.113 37.642 38.000 -0.409 0.000 1.093 48 I HN 0.135 nan 8.210 nan 0.000 0.421 49 L N 0.606 121.760 121.223 -0.115 0.000 2.622 49 L HA -0.016 4.324 4.340 0.000 0.000 0.233 49 L C 2.040 178.884 176.870 -0.043 0.000 1.156 49 L CA 0.441 55.233 54.840 -0.078 0.000 0.866 49 L CB -0.697 41.313 42.059 -0.082 0.000 0.980 49 L HN 0.261 nan 8.230 nan 0.000 0.448 50 S N -1.085 114.594 115.700 -0.035 0.000 2.575 50 S HA 0.071 4.541 4.470 0.000 0.000 0.215 50 S C 1.101 175.696 174.600 -0.009 0.000 0.966 50 S CA 0.195 58.383 58.200 -0.020 0.000 0.911 50 S CB 0.166 63.355 63.200 -0.019 0.000 0.780 50 S HN 0.255 nan 8.310 nan 0.000 0.514 51 V N -1.915 117.997 119.914 -0.003 0.000 3.159 51 V HA 0.730 4.850 4.120 0.000 0.000 0.333 51 V C 0.527 176.630 176.094 0.015 0.000 1.424 51 V CA -0.567 61.737 62.300 0.006 0.000 1.125 51 V CB -0.731 31.099 31.823 0.012 0.000 1.075 51 V HN 0.496 nan 8.190 nan 0.000 0.482 52 A N 2.041 124.867 122.820 0.010 0.000 2.322 52 A HA 0.803 5.123 4.320 0.000 0.000 0.269 52 A C -1.918 175.676 177.584 0.016 0.000 1.094 52 A CA -1.234 50.813 52.037 0.018 0.000 0.807 52 A CB -0.164 18.840 19.000 0.007 0.000 1.047 52 A HN 0.413 nan 8.150 nan 0.000 0.487 53 P HA 0.231 nan 4.420 nan 0.000 0.271 53 P C -0.161 177.150 177.300 0.018 0.000 1.218 53 P CA -0.093 63.020 63.100 0.022 0.000 0.780 53 P CB 0.695 32.414 31.700 0.031 0.000 0.901 54 S N 1.115 116.823 115.700 0.014 0.000 2.614 54 S HA 0.153 4.623 4.470 0.000 0.000 0.265 54 S C 0.800 175.410 174.600 0.016 0.000 1.303 54 S CA -0.259 57.948 58.200 0.012 0.000 1.000 54 S CB -0.279 62.926 63.200 0.009 0.000 0.935 54 S HN 0.649 nan 8.310 nan 0.000 0.551 55 N N -1.837 116.872 118.700 0.016 0.000 2.984 55 N HA -0.143 4.598 4.740 0.000 0.000 0.227 55 N C -1.238 174.286 175.510 0.023 0.000 0.903 55 N CA 0.475 53.536 53.050 0.018 0.000 0.995 55 N CB -0.810 37.688 38.487 0.019 0.000 1.065 55 N HN 0.263 nan 8.380 nan 0.000 0.585 56 V N 0.930 120.856 119.914 0.021 0.000 2.569 56 V HA 0.309 4.429 4.120 0.000 0.000 0.301 56 V C -0.067 176.036 176.094 0.016 0.000 1.044 56 V CA -0.903 61.411 62.300 0.024 0.000 0.874 56 V CB 1.882 33.723 31.823 0.030 0.000 1.002 56 V HN 0.036 nan 8.190 nan 0.000 0.424 57 K N 2.924 123.333 120.400 0.015 0.000 2.270 57 K HA 0.777 5.097 4.320 0.000 0.000 0.276 57 K C -0.046 176.551 176.600 -0.006 0.000 1.023 57 K CA -0.012 56.280 56.287 0.008 0.000 0.955 57 K CB 1.445 33.955 32.500 0.018 0.000 0.975 57 K HN 0.910 nan 8.250 nan 0.000 0.471 58 A N 1.358 124.167 122.820 -0.018 0.000 2.475 58 A HA 0.697 5.017 4.320 0.000 0.000 0.301 58 A C -1.000 176.553 177.584 -0.052 0.000 1.059 58 A CA -0.638 51.377 52.037 -0.037 0.000 0.710 58 A CB 1.681 20.662 19.000 -0.033 0.000 1.288 58 A HN 0.702 nan 8.150 nan 0.000 0.408 59 S N -0.197 115.457 115.700 -0.078 0.000 2.567 59 S HA 0.815 5.285 4.470 0.000 0.000 0.270 59 S C -0.874 173.655 174.600 -0.117 0.000 1.152 59 S CA -0.077 58.072 58.200 -0.085 0.000 0.835 59 S CB 1.264 64.421 63.200 -0.072 0.000 1.115 59 S HN 2.358 nan 8.310 nan 0.000 0.459 60 A N 1.314 124.063 122.820 -0.117 0.000 2.319 60 A HA 0.829 5.149 4.320 0.000 0.000 0.310 60 A C -0.063 177.456 177.584 -0.109 0.000 1.152 60 A CA -0.443 51.509 52.037 -0.141 0.000 0.783 60 A CB 0.629 19.525 19.000 -0.173 0.000 1.184 60 A HN 1.982 nan 8.150 nan 0.000 0.474 61 V N 0.401 120.250 119.914 -0.109 0.000 3.155 61 V HA 0.930 5.050 4.120 0.000 0.000 0.313 61 V C 0.308 176.364 176.094 -0.064 0.000 1.162 61 V CA -0.308 61.947 62.300 -0.076 0.000 1.048 61 V CB 1.313 33.092 31.823 -0.074 0.000 1.092 61 V HN 1.224 nan 8.190 nan 0.000 0.447 62 S N -0.430 115.249 115.700 -0.035 0.000 2.672 62 S HA 0.454 4.924 4.470 0.000 0.000 0.276 62 S C 0.881 175.484 174.600 0.004 0.000 1.207 62 S CA -0.009 58.183 58.200 -0.013 0.000 1.002 62 S CB 1.401 64.599 63.200 -0.004 0.000 0.998 62 S HN 0.942 nan 8.310 nan 0.000 0.542 63 V N 2.057 121.986 119.914 0.025 0.000 2.469 63 V HA -0.175 3.946 4.120 0.000 0.000 0.251 63 V C 2.596 178.712 176.094 0.037 0.000 1.064 63 V CA 2.421 64.747 62.300 0.043 0.000 1.066 63 V CB -1.428 30.423 31.823 0.047 0.000 0.667 63 V HN 0.946 nan 8.190 nan 0.000 0.461 64 S N -0.134 115.584 115.700 0.031 0.000 2.357 64 S HA -0.181 4.289 4.470 0.000 0.000 0.221 64 S C 1.985 176.612 174.600 0.045 0.000 1.031 64 S CA 1.474 59.697 58.200 0.038 0.000 0.982 64 S CB -0.266 62.952 63.200 0.029 0.000 0.853 64 S HN 0.531 nan 8.310 nan 0.000 0.458 65 K N 1.400 121.818 120.400 0.030 0.000 2.103 65 K HA 0.106 4.426 4.320 0.000 0.000 0.204 65 K C 2.093 178.710 176.600 0.029 0.000 1.052 65 K CA 0.889 57.195 56.287 0.030 0.000 0.945 65 K CB -0.408 32.099 32.500 0.011 0.000 0.722 65 K HN 0.173 nan 8.250 nan 0.000 0.443 66 M N 0.599 120.206 119.600 0.011 0.000 2.080 66 M HA -0.047 4.433 4.480 0.000 0.000 0.260 66 M C 1.902 178.233 176.300 0.051 0.000 1.068 66 M CA 2.033 57.332 55.300 -0.001 0.000 1.109 66 M CB -0.865 31.726 32.600 -0.015 0.000 1.342 66 M HN 0.193 nan 8.290 nan 0.000 0.405 67 A N -0.091 122.773 122.820 0.074 0.000 1.873 67 A HA -0.291 4.029 4.320 0.000 0.000 0.218 67 A C 2.316 180.027 177.584 0.211 0.000 1.193 67 A CA 2.471 54.593 52.037 0.141 0.000 0.629 67 A CB -1.014 18.069 19.000 0.138 0.000 0.826 67 A HN 0.639 nan 8.150 nan 0.000 0.447 68 K N -0.573 119.922 120.400 0.160 0.000 2.057 68 K HA -0.081 4.239 4.320 0.000 0.000 0.207 68 K C 2.166 178.866 176.600 0.167 0.000 1.049 68 K CA 1.287 57.674 56.287 0.168 0.000 0.931 68 K CB -0.339 32.231 32.500 0.115 0.000 0.714 68 K HN 0.378 nan 8.250 nan 0.000 0.440 69 A N 0.788 123.684 122.820 0.126 0.000 1.898 69 A HA -0.146 4.174 4.320 0.000 0.000 0.216 69 A C 1.948 179.605 177.584 0.121 0.000 1.181 69 A CA 1.169 53.282 52.037 0.127 0.000 0.620 69 A CB -0.826 18.137 19.000 -0.061 0.000 0.819 69 A HN 0.526 nan 8.150 nan 0.000 0.442 70 F N 0.927 120.812 119.950 -0.108 0.000 2.154 70 F HA -0.257 4.270 4.527 0.000 0.000 0.301 70 F C 1.970 177.629 175.800 -0.235 0.000 1.087 70 F CA 2.297 60.165 58.000 -0.221 0.000 1.274 70 F CB -0.547 38.222 39.000 -0.384 0.000 1.009 70 F HN 0.473 nan 8.300 nan 0.000 0.485 71 H N -1.748 117.273 119.070 -0.082 0.000 2.595 71 H HA 0.196 4.752 4.556 0.000 0.000 0.265 71 H C 1.272 176.556 175.328 -0.074 0.000 0.953 71 H CA 0.424 56.364 56.048 -0.180 0.000 1.197 71 H CB -0.083 29.649 29.762 -0.050 0.000 1.438 71 H HN 0.113 nan 8.280 nan 0.000 0.531 72 S N 1.271 117.037 115.700 0.110 0.000 2.568 72 S HA -0.014 4.456 4.470 0.000 0.000 0.282 72 S C -1.507 173.110 174.600 0.029 0.000 1.338 72 S CA -1.146 57.111 58.200 0.095 0.000 1.045 72 S CB 0.764 64.058 63.200 0.158 0.000 0.873 72 S HN 0.065 nan 8.310 nan 0.000 0.516 73 P HA 0.066 nan 4.420 nan 0.000 0.229 73 P C 1.430 178.666 177.300 -0.108 0.000 1.160 73 P CA 0.346 63.414 63.100 -0.054 0.000 0.777 73 P CB 0.091 31.764 31.700 -0.047 0.000 0.814 74 R N -0.273 120.098 120.500 -0.217 0.000 2.081 74 R HA -0.140 4.200 4.340 0.000 0.000 0.235 74 R C 0.735 176.798 176.300 -0.395 0.000 1.131 74 R CA 1.528 57.385 56.100 -0.405 0.000 0.960 74 R CB -0.416 29.446 30.300 -0.730 0.000 0.856 74 R HN 0.189 nan 8.270 nan 0.000 0.436 75 Y N 0.918 121.205 120.300 -0.022 0.000 2.645 75 Y HA 0.276 4.827 4.550 0.000 0.000 0.307 75 Y C -0.212 175.666 175.900 -0.036 0.000 1.151 75 Y CA -0.449 57.639 58.100 -0.020 0.000 1.291 75 Y CB -0.216 38.237 38.460 -0.012 0.000 1.135 75 Y HN 0.048 nan 8.280 nan 0.000 0.523 76 E N 0.722 120.943 120.200 0.035 0.000 2.366 76 E HA 0.241 4.591 4.350 0.000 0.000 0.266 76 E C 1.123 177.734 176.600 0.018 0.000 1.015 76 E CA 0.902 57.303 56.400 0.002 0.000 0.906 76 E CB 0.267 29.952 29.700 -0.024 0.000 0.979 76 E HN 0.715 nan 8.360 nan 0.000 0.443 77 G N 2.899 111.710 108.800 0.018 0.000 2.225 77 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 77 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 77 G C 0.428 175.357 174.900 0.049 0.000 0.988 77 G CA 0.155 45.273 45.100 0.029 0.000 0.625 77 G HN 0.543 nan 8.290 nan 0.000 0.527 78 V N 1.495 121.451 119.914 0.070 0.000 2.814 78 V HA 0.356 4.476 4.120 0.000 0.000 0.307 78 V C 1.047 177.182 176.094 0.067 0.000 1.089 78 V CA 1.286 63.636 62.300 0.083 0.000 1.212 78 V CB 1.279 33.181 31.823 0.132 0.000 0.912 78 V HN 0.324 nan 8.190 nan 0.000 0.497 79 T N 4.681 119.269 114.554 0.057 0.000 2.756 79 T HA 0.665 5.015 4.350 0.000 0.000 0.290 79 T C 0.021 174.740 174.700 0.031 0.000 0.985 79 T CA 0.085 62.212 62.100 0.046 0.000 0.955 79 T CB 0.997 69.896 68.868 0.052 0.000 0.930 79 T HN 1.009 nan 8.240 nan 0.000 0.451 80 A N 3.953 126.780 122.820 0.012 0.000 2.430 80 A HA 0.928 5.248 4.320 0.000 0.000 0.300 80 A C -0.918 176.641 177.584 -0.041 0.000 1.124 80 A CA -0.922 51.107 52.037 -0.013 0.000 0.766 80 A CB 1.799 20.782 19.000 -0.028 0.000 1.328 80 A HN 0.774 nan 8.150 nan 0.000 0.424 81 M N 1.882 121.454 119.600 -0.047 0.000 2.204 81 M HA 0.539 5.019 4.480 0.000 0.000 0.293 81 M C -2.075 174.171 176.300 -0.090 0.000 0.994 81 M CA -0.471 54.791 55.300 -0.064 0.000 0.925 81 M CB 0.953 33.542 32.600 -0.018 0.000 1.577 81 M HN 0.635 nan 8.290 nan 0.000 0.439 82 L N 5.295 126.451 121.223 -0.112 0.000 2.325 82 L HA 0.584 4.924 4.340 0.000 0.000 0.279 82 L C -0.962 175.740 176.870 -0.281 0.000 1.054 82 L CA -0.763 53.937 54.840 -0.234 0.000 0.804 82 L CB 1.522 43.447 42.059 -0.224 0.000 1.200 82 L HN 0.686 nan 8.230 nan 0.000 0.436 83 L N 2.550 123.521 121.223 -0.420 0.000 2.341 83 L HA 0.561 4.901 4.340 0.000 0.000 0.278 83 L C -1.094 175.493 176.870 -0.471 0.000 1.005 83 L CA -0.307 54.386 54.840 -0.245 0.000 0.818 83 L CB 1.777 43.850 42.059 0.025 0.000 1.259 83 L HN 0.370 nan 8.230 nan 0.000 0.418 84 F N 0.703 120.664 119.950 0.019 0.000 2.563 84 F HA 0.329 4.856 4.527 0.000 0.000 0.316 84 F C 1.131 176.900 175.800 -0.051 0.000 1.076 84 F CA -0.582 57.423 58.000 0.009 0.000 0.921 84 F CB 1.934 40.898 39.000 -0.060 0.000 1.209 84 F HN 0.461 nan 8.300 nan 0.000 0.462 85 E N 0.600 120.898 120.200 0.164 0.000 2.170 85 E HA -0.017 4.334 4.350 0.000 0.000 0.191 85 E C -0.099 176.492 176.600 -0.015 0.000 0.981 85 E CA 0.517 56.926 56.400 0.015 0.000 0.830 85 E CB 0.260 30.028 29.700 0.113 0.000 0.775 85 E HN 0.697 nan 8.360 nan 0.000 0.470 86 N N -1.792 116.918 118.700 0.017 0.000 2.934 86 N HA 0.141 4.881 4.740 0.000 0.000 0.253 86 N C -2.747 172.648 175.510 -0.192 0.000 1.466 86 N CA -1.262 51.731 53.050 -0.096 0.000 0.858 86 N CB 1.662 40.094 38.487 -0.092 0.000 1.459 86 N HN -0.343 nan 8.380 nan 0.000 0.532 87 P HA 0.170 nan 4.420 nan 0.000 0.236 87 P C 0.828 177.922 177.300 -0.344 0.000 1.177 87 P CA 0.628 63.429 63.100 -0.497 0.000 0.773 87 P CB 0.258 31.357 31.700 -1.003 0.000 0.878 88 S N -0.171 115.383 115.700 -0.244 0.000 2.377 88 S HA -0.102 4.369 4.470 0.000 0.000 0.223 88 S C 1.505 176.028 174.600 -0.129 0.000 1.030 88 S CA 1.123 59.225 58.200 -0.163 0.000 0.970 88 S CB -0.891 62.242 63.200 -0.112 0.000 0.830 88 S HN 0.214 nan 8.310 nan 0.000 0.473 89 D N 1.573 121.920 120.400 -0.089 0.000 2.263 89 D HA 0.001 4.641 4.640 0.000 0.000 0.208 89 D C 1.723 177.945 176.300 -0.130 0.000 0.971 89 D CA 0.696 54.686 54.000 -0.018 0.000 0.867 89 D CB -0.187 40.694 40.800 0.134 0.000 0.929 89 D HN 0.383 nan 8.370 nan 0.000 0.492 90 I N 0.277 120.620 120.570 -0.378 0.000 2.353 90 I HA -0.180 3.990 4.170 0.000 0.000 0.248 90 I C 2.442 178.371 176.117 -0.312 0.000 1.119 90 I CA 0.418 61.347 61.300 -0.618 0.000 1.417 90 I CB -0.090 37.456 38.000 -0.757 0.000 1.078 90 I HN -0.127 nan 8.210 nan 0.000 0.421 91 V N 0.418 120.198 119.914 -0.223 0.000 2.270 91 V HA -0.259 3.861 4.120 0.000 0.000 0.245 91 V C 2.569 178.606 176.094 -0.096 0.000 1.043 91 V CA 2.160 64.376 62.300 -0.139 0.000 1.014 91 V CB -0.442 31.312 31.823 -0.115 0.000 0.645 91 V HN 0.370 nan 8.190 nan 0.000 0.447 92 S N 0.072 115.725 115.700 -0.079 0.000 2.387 92 S HA -0.237 4.233 4.470 0.000 0.000 0.230 92 S C 1.837 176.422 174.600 -0.026 0.000 1.035 92 S CA 1.951 60.128 58.200 -0.038 0.000 1.014 92 S CB -0.460 62.728 63.200 -0.019 0.000 0.836 92 S HN 0.435 nan 8.310 nan 0.000 0.466 93 L N 1.325 122.524 121.223 -0.040 0.000 2.156 93 L HA 0.154 4.495 4.340 0.000 0.000 0.208 93 L C 1.770 178.613 176.870 -0.045 0.000 1.095 93 L CA 1.386 56.213 54.840 -0.021 0.000 0.770 93 L CB -0.382 41.681 42.059 0.006 0.000 0.914 93 L HN 0.281 nan 8.230 nan 0.000 0.439 94 I N -0.701 119.825 120.570 -0.073 0.000 2.500 94 I HA -0.169 4.001 4.170 0.000 0.000 0.252 94 I C 1.446 177.552 176.117 -0.017 0.000 1.142 94 I CA 0.737 62.001 61.300 -0.060 0.000 1.451 94 I CB -0.224 37.728 38.000 -0.079 0.000 1.093 94 I HN 0.263 nan 8.210 nan 0.000 0.430 95 E N 1.001 121.192 120.200 -0.016 0.000 2.365 95 E HA 0.095 4.445 4.350 0.000 0.000 0.188 95 E C 1.151 177.765 176.600 0.022 0.000 1.102 95 E CA 0.186 56.587 56.400 0.001 0.000 0.927 95 E CB 0.186 29.882 29.700 -0.008 0.000 1.073 95 E HN 0.447 nan 8.360 nan 0.000 0.467 96 A N -0.161 122.684 122.820 0.040 0.000 2.551 96 A HA 0.450 4.770 4.320 0.000 0.000 0.252 96 A C 1.308 178.980 177.584 0.148 0.000 1.199 96 A CA 0.262 52.345 52.037 0.077 0.000 0.972 96 A CB 0.555 19.600 19.000 0.074 0.000 1.153 96 A HN 0.245 nan 8.150 nan 0.000 0.559 97 G N -0.739 108.143 108.800 0.136 0.000 2.141 97 G HA2 -0.087 3.873 3.960 0.000 0.000 0.195 97 G HA3 -0.087 3.873 3.960 0.000 0.000 0.195 97 G C -0.179 174.929 174.900 0.346 0.000 1.012 97 G CA -0.015 45.224 45.100 0.231 0.000 0.696 97 G HN 0.971 nan 8.290 nan 0.000 0.508 98 V N 2.145 122.103 119.914 0.074 0.000 2.326 98 V HA 0.494 4.614 4.120 0.000 0.000 0.281 98 V C -1.551 174.386 176.094 -0.261 0.000 1.015 98 V CA -1.643 60.480 62.300 -0.294 0.000 0.823 98 V CB 1.756 33.253 31.823 -0.542 0.000 1.009 98 V HN 0.283 nan 8.190 nan 0.000 0.436 99 P HA 0.371 nan 4.420 nan 0.000 0.276 99 P C -0.724 176.482 177.300 -0.157 0.000 1.243 99 P CA 0.033 63.079 63.100 -0.089 0.000 0.768 99 P CB 1.290 33.009 31.700 0.032 0.000 0.856 100 I N 4.326 124.820 120.570 -0.127 0.000 2.382 100 I HA 0.198 4.368 4.170 0.000 0.000 0.286 100 I C 1.461 177.535 176.117 -0.072 0.000 1.002 100 I CA -0.638 60.589 61.300 -0.122 0.000 1.135 100 I CB 1.822 39.729 38.000 -0.156 0.000 1.288 100 I HN 0.229 nan 8.210 nan 0.000 0.448 101 K N 2.506 122.878 120.400 -0.047 0.000 1.991 101 K HA -0.008 4.312 4.320 0.000 0.000 0.207 101 K C 0.841 177.428 176.600 -0.023 0.000 1.045 101 K CA 1.152 57.426 56.287 -0.022 0.000 0.937 101 K CB 0.001 32.500 32.500 -0.002 0.000 0.720 101 K HN 0.721 nan 8.250 nan 0.000 0.438 102 T N -1.846 112.690 114.554 -0.029 0.000 2.916 102 T HA 0.560 4.910 4.350 0.000 0.000 0.292 102 T C -0.753 173.914 174.700 -0.056 0.000 1.055 102 T CA -0.942 61.142 62.100 -0.028 0.000 1.009 102 T CB 2.045 70.909 68.868 -0.006 0.000 1.118 102 T HN -0.180 nan 8.240 nan 0.000 0.497 103 V N 3.146 123.024 119.914 -0.059 0.000 2.531 103 V HA 0.503 4.623 4.120 0.000 0.000 0.301 103 V C -0.339 175.692 176.094 -0.106 0.000 1.034 103 V CA -1.055 61.193 62.300 -0.086 0.000 0.865 103 V CB 1.762 33.533 31.823 -0.086 0.000 0.995 103 V HN 1.031 nan 8.190 nan 0.000 0.424 104 N N 4.661 123.266 118.700 -0.160 0.000 2.462 104 N HA 0.253 4.993 4.740 0.000 0.000 0.242 104 N C -0.832 174.551 175.510 -0.212 0.000 1.010 104 N CA -0.328 52.593 53.050 -0.215 0.000 0.939 104 N CB 1.691 39.942 38.487 -0.393 0.000 1.127 104 N HN 0.406 nan 8.380 nan 0.000 0.509 105 V N 3.776 123.549 119.914 -0.236 0.000 2.439 105 V HA 0.206 4.326 4.120 0.000 0.000 0.271 105 V C 1.445 177.405 176.094 -0.222 0.000 1.040 105 V CA 0.099 62.221 62.300 -0.296 0.000 1.002 105 V CB 0.878 32.299 31.823 -0.670 0.000 1.000 105 V HN 0.879 nan 8.190 nan 0.000 0.477 106 G N 3.430 112.128 108.800 -0.169 0.000 2.742 106 G HA2 0.569 4.529 3.960 0.000 0.000 0.204 106 G HA3 0.569 4.529 3.960 0.000 0.000 0.204 106 G C 0.459 175.301 174.900 -0.097 0.000 1.126 106 G CA 0.519 45.550 45.100 -0.115 0.000 0.829 106 G HN 1.095 nan 8.290 nan 0.000 0.574 107 G N -0.579 108.156 108.800 -0.107 0.000 2.596 107 G HA2 0.484 4.444 3.960 0.000 0.000 0.296 107 G HA3 0.484 4.444 3.960 0.000 0.000 0.296 107 G C -1.470 173.383 174.900 -0.078 0.000 1.513 107 G CA -0.771 44.279 45.100 -0.082 0.000 0.851 107 G HN 0.110 nan 8.290 nan 0.000 0.548 108 M N 2.287 121.867 119.600 -0.034 0.000 2.098 108 M HA 0.274 4.754 4.480 0.000 0.000 0.265 108 M C 0.236 176.535 176.300 -0.001 0.000 0.940 108 M CA -0.806 54.479 55.300 -0.025 0.000 1.007 108 M CB 2.278 34.889 32.600 0.019 0.000 1.823 108 M HN 0.793 nan 8.290 nan 0.000 0.453 109 R N 1.223 121.712 120.500 -0.018 0.000 2.640 109 R HA 0.270 4.611 4.340 0.000 0.000 0.270 109 R C -0.679 175.642 176.300 0.035 0.000 1.024 109 R CA -0.036 56.077 56.100 0.021 0.000 1.085 109 R CB 0.500 30.804 30.300 0.007 0.000 0.963 109 R HN 0.473 nan 8.270 nan 0.000 0.426 110 F N 1.545 121.467 119.950 -0.047 0.000 2.490 110 F HA 0.159 4.686 4.527 0.000 0.000 0.336 110 F C 0.038 175.791 175.800 -0.078 0.000 1.178 110 F CA 0.618 58.582 58.000 -0.061 0.000 1.301 110 F CB 0.764 39.739 39.000 -0.042 0.000 1.175 110 F HN 0.666 nan 8.300 nan 0.000 0.593 111 E N 2.125 121.740 120.200 -0.975 0.000 2.445 111 E HA 0.124 4.474 4.350 0.000 0.000 0.279 111 E C -0.163 175.870 176.600 -0.945 0.000 1.018 111 E CA -0.898 55.113 56.400 -0.648 0.000 0.816 111 E CB 1.283 30.638 29.700 -0.575 0.000 1.356 111 E HN 0.470 nan 8.360 nan 0.000 0.462 112 N N 0.842 119.343 118.700 -0.332 0.000 2.309 112 N HA -0.114 4.626 4.740 0.000 0.000 0.182 112 N C 1.188 176.601 175.510 -0.161 0.000 1.018 112 N CA 1.049 54.015 53.050 -0.139 0.000 0.876 112 N CB -0.122 38.392 38.487 0.046 0.000 0.972 112 N HN 0.483 nan 8.380 nan 0.000 0.434 113 H N -1.286 117.655 119.070 -0.214 0.000 2.520 113 H HA 0.312 4.869 4.556 0.000 0.000 0.284 113 H C 0.001 175.218 175.328 -0.185 0.000 1.037 113 H CA -0.316 55.645 56.048 -0.146 0.000 1.168 113 H CB 0.398 30.102 29.762 -0.096 0.000 1.497 113 H HN -0.034 nan 8.280 nan 0.000 0.547 114 R N 0.993 121.082 120.500 -0.686 0.000 2.674 114 R HA 0.474 4.814 4.340 0.000 0.000 0.266 114 R C -0.306 175.838 176.300 -0.260 0.000 1.016 114 R CA -0.964 54.824 56.100 -0.521 0.000 1.062 114 R CB 1.989 31.883 30.300 -0.675 0.000 1.142 114 R HN 0.081 nan 8.270 nan 0.000 0.517 115 R N 1.849 122.325 120.500 -0.041 0.000 2.288 115 R HA 0.076 4.416 4.340 0.000 0.000 0.326 115 R C -0.767 175.650 176.300 0.195 0.000 0.959 115 R CA -0.389 55.784 56.100 0.120 0.000 0.834 115 R CB 1.336 31.681 30.300 0.075 0.000 1.157 115 R HN 0.579 nan 8.270 nan 0.000 0.470 116 Q N 4.859 124.862 119.800 0.338 0.000 2.274 116 Q HA 0.022 4.362 4.340 0.000 0.000 0.280 116 Q C 0.214 176.288 176.000 0.124 0.000 1.047 116 Q CA 0.286 56.237 55.803 0.247 0.000 0.907 116 Q CB 0.779 29.597 28.738 0.134 0.000 1.171 116 Q HN 0.712 nan 8.270 nan 0.000 0.381 117 I N 2.209 122.846 120.570 0.111 0.000 3.883 117 I HA 0.083 4.253 4.170 0.000 0.000 0.305 117 I C 0.675 176.822 176.117 0.050 0.000 1.247 117 I CA 0.612 61.951 61.300 0.064 0.000 1.350 117 I CB 0.517 38.560 38.000 0.072 0.000 1.194 117 I HN 0.738 nan 8.210 nan 0.000 0.441 118 T N -3.086 111.516 114.554 0.080 0.000 2.843 118 T HA 0.268 4.618 4.350 0.000 0.000 0.302 118 T C 0.548 175.275 174.700 0.046 0.000 1.232 118 T CA -0.696 61.441 62.100 0.062 0.000 1.009 118 T CB 2.765 71.694 68.868 0.100 0.000 1.254 118 T HN -0.060 nan 8.240 nan 0.000 0.504 119 K N 0.312 120.727 120.400 0.024 0.000 2.144 119 K HA -0.167 4.153 4.320 0.000 0.000 0.209 119 K C 1.503 178.110 176.600 0.013 0.000 1.047 119 K CA 2.182 58.474 56.287 0.008 0.000 0.927 119 K CB -0.351 32.151 32.500 0.003 0.000 0.716 119 K HN 0.568 nan 8.250 nan 0.000 0.454 120 S N -0.852 114.862 115.700 0.024 0.000 2.559 120 S HA 0.135 4.606 4.470 0.000 0.000 0.226 120 S C -0.328 174.291 174.600 0.032 0.000 1.030 120 S CA -0.488 57.720 58.200 0.014 0.000 0.956 120 S CB 1.336 64.529 63.200 -0.011 0.000 0.900 120 S HN -0.035 nan 8.310 nan 0.000 0.510 121 V N 2.173 122.127 119.914 0.067 0.000 2.398 121 V HA 0.590 4.710 4.120 0.000 0.000 0.286 121 V C -0.288 175.892 176.094 0.143 0.000 1.026 121 V CA -0.263 62.095 62.300 0.097 0.000 0.868 121 V CB 1.562 33.462 31.823 0.128 0.000 0.982 121 V HN 0.136 nan 8.190 nan 0.000 0.443 122 S N 3.003 118.782 115.700 0.132 0.000 2.557 122 S HA 0.790 5.261 4.470 0.000 0.000 0.291 122 S C -0.486 174.168 174.600 0.089 0.000 1.116 122 S CA -0.613 57.666 58.200 0.133 0.000 0.992 122 S CB 1.972 65.259 63.200 0.145 0.000 1.028 122 S HN 0.811 nan 8.310 nan 0.000 0.484 123 V N 0.603 120.576 119.914 0.097 0.000 3.074 123 V HA 0.955 5.075 4.120 0.000 0.000 0.314 123 V C 0.075 176.189 176.094 0.033 0.000 1.117 123 V CA -0.805 61.557 62.300 0.104 0.000 1.014 123 V CB 1.420 33.377 31.823 0.222 0.000 1.057 123 V HN 0.878 nan 8.190 nan 0.000 0.438 124 T N -1.373 113.206 114.554 0.041 0.000 2.870 124 T HA 0.534 4.884 4.350 0.000 0.000 0.277 124 T C 0.687 175.420 174.700 0.055 0.000 1.000 124 T CA 0.067 62.196 62.100 0.048 0.000 0.982 124 T CB 1.726 70.638 68.868 0.072 0.000 1.249 124 T HN 0.751 nan 8.240 nan 0.000 0.589 125 E N -0.150 120.079 120.200 0.048 0.000 2.072 125 E HA -0.152 4.198 4.350 0.000 0.000 0.190 125 E C 2.190 178.805 176.600 0.024 0.000 0.982 125 E CA 0.765 57.187 56.400 0.037 0.000 0.803 125 E CB -0.096 29.619 29.700 0.027 0.000 0.755 125 E HN 0.714 nan 8.360 nan 0.000 0.453 126 Q N 0.875 120.681 119.800 0.009 0.000 2.170 126 Q HA -0.199 4.142 4.340 0.000 0.000 0.203 126 Q C 1.465 177.438 176.000 -0.044 0.000 0.976 126 Q CA 1.340 57.133 55.803 -0.017 0.000 0.858 126 Q CB 0.166 28.890 28.738 -0.024 0.000 0.907 126 Q HN 0.208 nan 8.270 nan 0.000 0.433 127 D N 0.337 120.715 120.400 -0.037 0.000 2.097 127 D HA -0.160 4.480 4.640 0.000 0.000 0.195 127 D C 1.908 178.178 176.300 -0.050 0.000 0.989 127 D CA 1.193 55.127 54.000 -0.110 0.000 0.827 127 D CB -0.122 40.664 40.800 -0.023 0.000 0.966 127 D HN 0.372 nan 8.370 nan 0.000 0.456 128 I N 1.145 121.782 120.570 0.113 0.000 2.226 128 I HA -0.236 3.934 4.170 0.000 0.000 0.245 128 I C 2.363 178.556 176.117 0.126 0.000 1.100 128 I CA 0.909 62.329 61.300 0.200 0.000 1.374 128 I CB -0.158 37.923 38.000 0.135 0.000 1.057 128 I HN -0.096 nan 8.210 nan 0.000 0.413 129 K N 1.181 121.610 120.400 0.048 0.000 2.032 129 K HA -0.163 4.157 4.320 0.000 0.000 0.209 129 K C 2.227 178.834 176.600 0.012 0.000 1.048 129 K CA 1.781 58.083 56.287 0.025 0.000 0.927 129 K CB -0.727 31.773 32.500 0.001 0.000 0.712 129 K HN 0.340 nan 8.250 nan 0.000 0.441 130 A N 0.714 123.505 122.820 -0.049 0.000 1.933 130 A HA -0.134 4.186 4.320 0.000 0.000 0.218 130 A C 2.087 179.633 177.584 -0.063 0.000 1.175 130 A CA 1.234 53.205 52.037 -0.111 0.000 0.628 130 A CB -0.653 18.214 19.000 -0.223 0.000 0.814 130 A HN 0.168 nan 8.150 nan 0.000 0.444 131 F N 0.633 120.595 119.950 0.019 0.000 2.171 131 F HA -0.098 4.429 4.527 0.000 0.000 0.300 131 F C 2.465 178.284 175.800 0.031 0.000 1.090 131 F CA 1.214 59.245 58.000 0.052 0.000 1.293 131 F CB -0.301 38.785 39.000 0.144 0.000 1.013 131 F HN 0.254 nan 8.300 nan 0.000 0.486 132 E N -0.183 120.133 120.200 0.193 0.000 2.001 132 E HA -0.167 4.183 4.350 0.000 0.000 0.195 132 E C 2.200 178.840 176.600 0.066 0.000 1.002 132 E CA 1.999 58.459 56.400 0.101 0.000 0.819 132 E CB -1.223 28.515 29.700 0.062 0.000 0.769 132 E HN 0.241 nan 8.360 nan 0.000 0.454 133 T N 2.486 117.062 114.554 0.037 0.000 2.751 133 T HA -0.188 4.163 4.350 0.000 0.000 0.268 133 T C 2.025 176.732 174.700 0.011 0.000 1.045 133 T CA 1.120 63.227 62.100 0.011 0.000 1.142 133 T CB -0.283 68.577 68.868 -0.014 0.000 0.851 133 T HN 0.091 nan 8.240 nan 0.000 0.474 134 L N 0.185 121.427 121.223 0.031 0.000 2.217 134 L HA 0.021 4.361 4.340 0.000 0.000 0.211 134 L C 2.736 179.630 176.870 0.039 0.000 1.107 134 L CA 0.782 55.638 54.840 0.028 0.000 0.783 134 L CB -0.314 41.782 42.059 0.061 0.000 0.919 134 L HN 0.226 nan 8.230 nan 0.000 0.442 135 S N -0.824 114.911 115.700 0.057 0.000 2.470 135 S HA -0.107 4.363 4.470 0.000 0.000 0.225 135 S C 1.394 176.008 174.600 0.024 0.000 1.006 135 S CA 0.595 58.821 58.200 0.043 0.000 0.934 135 S CB -0.014 63.214 63.200 0.046 0.000 0.778 135 S HN 0.343 nan 8.310 nan 0.000 0.517 136 D N 1.195 121.607 120.400 0.020 0.000 2.149 136 D HA 0.047 4.687 4.640 0.000 0.000 0.201 136 D C 1.666 177.969 176.300 0.006 0.000 0.972 136 D CA 0.841 54.848 54.000 0.011 0.000 0.835 136 D CB 0.078 40.883 40.800 0.009 0.000 0.966 136 D HN 0.139 nan 8.370 nan 0.000 0.476 137 K N -0.221 120.180 120.400 0.002 0.000 2.505 137 K HA 0.163 4.484 4.320 0.000 0.000 0.192 137 K C 1.067 177.666 176.600 -0.001 0.000 1.025 137 K CA 0.490 56.774 56.287 -0.004 0.000 1.086 137 K CB 0.453 32.944 32.500 -0.016 0.000 0.840 137 K HN 0.198 nan 8.250 nan 0.000 0.514 138 G N 1.073 109.876 108.800 0.005 0.000 2.148 138 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 138 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 138 G C 0.210 175.114 174.900 0.006 0.000 0.981 138 G CA 0.255 45.360 45.100 0.007 0.000 0.670 138 G HN 0.144 nan 8.290 nan 0.000 0.528 139 V N 1.628 121.544 119.914 0.003 0.000 2.479 139 V HA 0.247 4.367 4.120 0.000 0.000 0.281 139 V C 1.171 177.273 176.094 0.013 0.000 1.031 139 V CA 0.119 62.418 62.300 -0.002 0.000 1.038 139 V CB 1.411 33.223 31.823 -0.019 0.000 0.981 139 V HN 0.463 nan 8.190 nan 0.000 0.478 140 K N 5.644 126.051 120.400 0.011 0.000 2.412 140 K HA 0.320 4.640 4.320 0.000 0.000 0.281 140 K C -0.991 175.622 176.600 0.022 0.000 1.027 140 K CA -0.286 56.013 56.287 0.020 0.000 0.989 140 K CB 0.352 32.864 32.500 0.019 0.000 0.935 140 K HN 0.610 nan 8.250 nan 0.000 0.475 141 L N 4.809 126.058 121.223 0.043 0.000 2.319 141 L HA 0.339 4.679 4.340 0.000 0.000 0.281 141 L C -0.152 176.748 176.870 0.050 0.000 1.005 141 L CA -0.571 54.298 54.840 0.048 0.000 0.828 141 L CB 1.555 43.684 42.059 0.116 0.000 1.227 141 L HN 0.778 nan 8.230 nan 0.000 0.415 142 E N 4.086 124.283 120.200 -0.004 0.000 2.263 142 E HA 0.631 4.981 4.350 0.000 0.000 0.264 142 E C -1.811 174.765 176.600 -0.040 0.000 0.923 142 E CA -0.896 55.511 56.400 0.012 0.000 0.802 142 E CB 2.836 32.548 29.700 0.020 0.000 1.228 142 E HN 0.401 nan 8.360 nan 0.000 0.417 143 L N 3.416 124.650 121.223 0.017 0.000 2.376 143 L HA 0.602 4.942 4.340 0.000 0.000 0.275 143 L C -1.412 175.482 176.870 0.041 0.000 0.987 143 L CA -0.109 54.725 54.840 -0.009 0.000 0.828 143 L CB 1.107 43.213 42.059 0.079 0.000 1.249 143 L HN 0.792 nan 8.230 nan 0.000 0.409 144 R N 3.055 123.581 120.500 0.043 0.000 3.112 144 R HA 0.297 4.638 4.340 0.000 0.000 0.271 144 R C -0.987 175.417 176.300 0.173 0.000 1.008 144 R CA -0.790 55.382 56.100 0.119 0.000 0.903 144 R CB 0.482 30.887 30.300 0.176 0.000 1.267 144 R HN 0.413 nan 8.270 nan 0.000 0.514 145 Q N 1.058 120.971 119.800 0.188 0.000 2.107 145 Q HA 0.301 4.641 4.340 0.000 0.000 0.195 145 Q C 0.649 176.919 176.000 0.450 0.000 0.964 145 Q CA 1.103 57.048 55.803 0.237 0.000 0.833 145 Q CB 0.242 29.058 28.738 0.129 0.000 0.910 145 Q HN 0.537 nan 8.270 nan 0.000 0.465 146 L N 0.725 122.097 121.223 0.248 0.000 2.313 146 L HA 0.298 4.638 4.340 0.000 0.000 0.268 146 L C -1.773 174.930 176.870 -0.277 0.000 1.010 146 L CA -2.076 52.747 54.840 -0.029 0.000 0.814 146 L CB 1.079 43.087 42.059 -0.085 0.000 1.304 146 L HN -0.173 nan 8.230 nan 0.000 0.441 147 P HA -0.083 nan 4.420 nan 0.000 0.230 147 P C 0.983 178.096 177.300 -0.311 0.000 1.158 147 P CA 0.781 63.389 63.100 -0.820 0.000 0.769 147 P CB 0.291 31.415 31.700 -0.960 0.000 0.807 148 S N -3.064 112.500 115.700 -0.227 0.000 2.517 148 S HA 0.082 4.553 4.470 0.000 0.000 0.214 148 S C 0.695 175.264 174.600 -0.051 0.000 0.991 148 S CA -0.152 57.978 58.200 -0.117 0.000 0.906 148 S CB -0.382 62.752 63.200 -0.110 0.000 0.789 148 S HN 0.032 nan 8.310 nan 0.000 0.513 149 D N 2.565 122.953 120.400 -0.020 0.000 2.313 149 D HA 0.534 5.174 4.640 0.000 0.000 0.247 149 D C 0.091 176.411 176.300 0.033 0.000 1.094 149 D CA 0.043 54.054 54.000 0.018 0.000 0.925 149 D CB 1.297 42.127 40.800 0.050 0.000 1.188 149 D HN 0.341 nan 8.370 nan 0.000 0.430 150 A N 1.345 124.183 122.820 0.031 0.000 2.425 150 A HA 0.217 4.537 4.320 0.000 0.000 0.249 150 A C 0.520 178.138 177.584 0.056 0.000 1.084 150 A CA -0.289 51.770 52.037 0.036 0.000 0.781 150 A CB 0.371 19.386 19.000 0.024 0.000 1.019 150 A HN 0.383 nan 8.150 nan 0.000 0.490 151 S N 2.102 117.841 115.700 0.065 0.000 2.465 151 S HA 0.163 4.633 4.470 0.000 0.000 0.280 151 S C 0.069 174.704 174.600 0.058 0.000 1.232 151 S CA -0.203 58.043 58.200 0.076 0.000 1.066 151 S CB -0.328 62.923 63.200 0.084 0.000 0.929 151 S HN 0.660 nan 8.310 nan 0.000 0.494 152 E N 2.922 123.159 120.200 0.061 0.000 2.250 152 E HA 0.203 4.553 4.350 0.000 0.000 0.269 152 E C -0.808 175.830 176.600 0.064 0.000 1.018 152 E CA -0.816 55.617 56.400 0.054 0.000 0.873 152 E CB 0.776 30.510 29.700 0.056 0.000 1.134 152 E HN 0.636 nan 8.360 nan 0.000 0.403 153 D N 1.440 121.868 120.400 0.047 0.000 2.277 153 D HA 0.018 4.658 4.640 0.000 0.000 0.249 153 D C -0.091 176.247 176.300 0.063 0.000 1.134 153 D CA -0.103 53.926 54.000 0.049 0.000 0.863 153 D CB 0.679 41.487 40.800 0.013 0.000 1.143 153 D HN 0.316 nan 8.370 nan 0.000 0.458 154 F N 3.966 123.859 119.950 -0.096 0.000 2.234 154 F HA -0.106 4.421 4.527 0.000 0.000 0.296 154 F C 1.914 177.612 175.800 -0.171 0.000 1.089 154 F CA 0.608 58.512 58.000 -0.161 0.000 1.343 154 F CB -0.100 38.754 39.000 -0.242 0.000 1.040 154 F HN 0.284 nan 8.300 nan 0.000 0.498 155 V N 0.601 120.441 119.914 -0.123 0.000 2.233 155 V HA -0.387 3.733 4.120 0.000 0.000 0.247 155 V C 2.494 178.455 176.094 -0.221 0.000 1.050 155 V CA 2.471 64.660 62.300 -0.184 0.000 1.010 155 V CB -0.905 30.885 31.823 -0.056 0.000 0.637 155 V HN 0.435 nan 8.190 nan 0.000 0.444 156 Q N -0.534 119.179 119.800 -0.144 0.000 2.112 156 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 156 Q C 2.228 178.117 176.000 -0.185 0.000 0.987 156 Q CA 2.327 58.054 55.803 -0.126 0.000 0.858 156 Q CB -0.236 28.457 28.738 -0.075 0.000 0.905 156 Q HN 0.664 nan 8.270 nan 0.000 0.420 157 I N 0.393 120.814 120.570 -0.249 0.000 2.179 157 I HA -0.292 3.878 4.170 0.000 0.000 0.242 157 I C 2.363 178.248 176.117 -0.387 0.000 1.088 157 I CA 0.723 61.850 61.300 -0.287 0.000 1.357 157 I CB -0.254 37.584 38.000 -0.270 0.000 1.051 157 I HN 0.332 nan 8.210 nan 0.000 0.409 158 L N 0.782 121.625 121.223 -0.633 0.000 2.046 158 L HA -0.165 4.175 4.340 0.000 0.000 0.208 158 L C 2.649 179.353 176.870 -0.276 0.000 1.077 158 L CA 1.745 56.253 54.840 -0.554 0.000 0.747 158 L CB -0.629 40.982 42.059 -0.748 0.000 0.896 158 L HN 0.074 nan 8.230 nan 0.000 0.432 159 R N 0.094 120.459 120.500 -0.225 0.000 2.091 159 R HA -0.117 4.223 4.340 0.000 0.000 0.238 159 R C 1.921 178.160 176.300 -0.101 0.000 1.136 159 R CA 1.467 57.489 56.100 -0.129 0.000 0.959 159 R CB -1.596 28.642 30.300 -0.103 0.000 0.856 159 R HN 0.449 nan 8.270 nan 0.000 0.437 160 N N 0.435 119.069 118.700 -0.110 0.000 2.513 160 N HA -0.091 4.649 4.740 0.000 0.000 0.187 160 N C 1.589 177.056 175.510 -0.071 0.000 1.056 160 N CA 0.591 53.592 53.050 -0.081 0.000 0.907 160 N CB -0.026 38.413 38.487 -0.081 0.000 0.954 160 N HN 0.046 nan 8.380 nan 0.000 0.445 161 V N -0.311 119.551 119.914 -0.086 0.000 2.436 161 V HA -0.029 4.091 4.120 0.000 0.000 0.240 161 V C 1.483 177.553 176.094 -0.041 0.000 1.040 161 V CA 1.186 63.449 62.300 -0.062 0.000 1.052 161 V CB -0.796 30.983 31.823 -0.073 0.000 0.707 161 V HN 0.393 nan 8.190 nan 0.000 0.469 162 T N 0.000 114.528 114.554 -0.044 0.000 3.816 162 T HA 0.000 4.350 4.350 0.000 0.000 0.228 162 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 162 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658