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 3n8k_1_D DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRREP AVYGGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EHV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 2 E CB 0.000 nan 29.700 nan 0.000 0.812 3 L N 2.335 123.556 121.223 -0.003 0.000 2.312 3 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 3 L C -0.204 176.665 176.870 -0.000 0.000 1.091 3 L CA -0.227 54.612 54.840 -0.001 0.000 0.846 3 L CB 0.499 42.557 42.059 -0.002 0.000 1.219 3 L HN 0.421 nan 8.230 nan 0.000 0.439 4 I N 3.574 124.144 120.570 0.001 0.000 2.353 4 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 4 I C -0.225 175.893 176.117 0.002 0.000 0.992 4 I CA -0.609 60.690 61.300 -0.003 0.000 1.268 4 I CB 1.918 39.914 38.000 -0.007 0.000 1.387 4 I HN 0.206 nan 8.210 nan 0.000 0.478 5 V N 6.031 125.944 119.914 -0.003 0.000 2.487 5 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 5 V C -0.210 175.876 176.094 -0.013 0.000 1.028 5 V CA -0.885 61.418 62.300 0.005 0.000 0.860 5 V CB 1.771 33.605 31.823 0.018 0.000 0.991 5 V HN 0.631 nan 8.190 nan 0.000 0.427 6 N N 3.300 121.993 118.700 -0.012 0.000 2.414 6 N HA 0.349 5.089 4.740 -0.000 0.000 0.256 6 N C -0.721 174.777 175.510 -0.019 0.000 1.029 6 N CA -0.175 52.851 53.050 -0.040 0.000 0.948 6 N CB 2.128 40.592 38.487 -0.039 0.000 1.102 6 N HN 0.403 nan 8.380 nan 0.000 0.496 7 V N 4.598 124.489 119.914 -0.038 0.000 2.333 7 V HA 0.412 4.532 4.120 -0.000 0.000 0.274 7 V C 0.427 176.512 176.094 -0.014 0.000 1.028 7 V CA -0.516 61.792 62.300 0.013 0.000 0.851 7 V CB 0.509 32.342 31.823 0.016 0.000 1.000 7 V HN 0.463 nan 8.190 nan 0.000 0.456 8 I N 5.174 125.775 120.570 0.052 0.000 2.382 8 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 8 I C -0.321 175.890 176.117 0.157 0.000 1.002 8 I CA -0.349 60.996 61.300 0.075 0.000 1.135 8 I CB 1.585 39.659 38.000 0.123 0.000 1.288 8 I HN 0.493 nan 8.210 nan 0.000 0.448 9 N N 4.173 122.980 118.700 0.178 0.000 2.399 9 N HA 0.516 5.256 4.740 -0.000 0.000 0.295 9 N C 0.074 175.682 175.510 0.164 0.000 1.048 9 N CA -0.231 52.936 53.050 0.195 0.000 0.886 9 N CB 2.381 41.005 38.487 0.228 0.000 1.185 9 N HN 0.740 nan 8.380 nan 0.000 0.487 10 G N 1.025 109.901 108.800 0.126 0.000 2.543 10 G HA2 0.415 4.375 3.960 -0.000 0.000 0.267 10 G HA3 0.415 4.375 3.960 -0.000 0.000 0.267 10 G C -2.598 172.327 174.900 0.041 0.000 1.406 10 G CA -1.206 43.946 45.100 0.086 0.000 1.048 10 G HN 0.286 nan 8.290 nan 0.000 0.548 11 P HA 0.035 nan 4.420 nan 0.000 0.263 11 P C -0.015 177.273 177.300 -0.019 0.000 1.175 11 P CA 0.466 63.565 63.100 -0.002 0.000 0.761 11 P CB 0.340 32.044 31.700 0.006 0.000 0.794 12 N N 0.360 119.036 118.700 -0.041 0.000 2.936 12 N HA -0.188 4.552 4.740 -0.000 0.000 0.236 12 N C 0.668 176.115 175.510 -0.105 0.000 0.930 12 N CA 0.850 53.860 53.050 -0.067 0.000 0.966 12 N CB -1.678 36.772 38.487 -0.062 0.000 1.090 12 N HN 0.354 nan 8.380 nan 0.000 0.592 13 L N 0.410 121.581 121.223 -0.087 0.000 2.418 13 L HA 0.101 4.441 4.340 -0.000 0.000 0.218 13 L C 2.366 179.169 176.870 -0.112 0.000 1.125 13 L CA 1.233 56.035 54.840 -0.065 0.000 0.835 13 L CB -0.122 41.958 42.059 0.034 0.000 0.953 13 L HN 0.305 nan 8.230 nan 0.000 0.454 14 G N -0.626 108.039 108.800 -0.224 0.000 2.598 14 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 14 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 14 G C 1.549 176.393 174.900 -0.093 0.000 1.131 14 G CA 0.018 44.949 45.100 -0.281 0.000 0.785 14 G HN 0.149 nan 8.290 nan 0.000 0.539 15 R N -0.215 120.245 120.500 -0.066 0.000 2.317 15 R HA 0.248 4.588 4.340 -0.000 0.000 0.208 15 R C 0.687 176.982 176.300 -0.009 0.000 0.914 15 R CA -0.391 55.689 56.100 -0.032 0.000 1.060 15 R CB -0.394 29.883 30.300 -0.039 0.000 1.015 15 R HN 0.317 nan 8.270 nan 0.000 0.498 16 L N 0.296 121.522 121.223 0.005 0.000 2.543 16 L HA -0.083 4.257 4.340 -0.000 0.000 0.285 16 L C 1.574 178.475 176.870 0.052 0.000 1.236 16 L CA 1.301 56.162 54.840 0.035 0.000 0.871 16 L CB 0.233 42.334 42.059 0.069 0.000 1.121 16 L HN 0.477 nan 8.230 nan 0.000 0.501 17 G N 2.610 111.449 108.800 0.065 0.000 3.047 17 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.203 17 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.203 17 G C 1.075 176.009 174.900 0.057 0.000 1.444 17 G CA 0.206 45.340 45.100 0.057 0.000 1.020 17 G HN 0.682 nan 8.290 nan 0.000 0.563 18 R N 1.256 121.785 120.500 0.048 0.000 2.189 18 R HA 0.243 4.583 4.340 -0.000 0.000 0.203 18 R C 1.394 177.730 176.300 0.060 0.000 1.012 18 R CA 0.460 56.588 56.100 0.046 0.000 1.015 18 R CB 0.005 30.325 30.300 0.032 0.000 0.938 18 R HN 0.431 nan 8.270 nan 0.000 0.472 19 R N 3.040 123.581 120.500 0.067 0.000 2.370 19 R HA -0.012 4.328 4.340 -0.000 0.000 0.309 19 R C -0.671 175.742 176.300 0.188 0.000 1.059 19 R CA 0.183 56.339 56.100 0.094 0.000 0.981 19 R CB 0.281 30.602 30.300 0.035 0.000 0.972 19 R HN 0.248 nan 8.270 nan 0.000 0.437 20 E N 4.521 124.827 120.200 0.176 0.000 1.822 20 E HA -0.192 4.158 4.350 -0.000 0.000 0.168 20 E C -1.660 175.032 176.600 0.153 0.000 1.351 20 E CA -0.092 56.408 56.400 0.168 0.000 0.547 20 E CB -0.166 29.655 29.700 0.203 0.000 1.036 20 E HN 0.637 nan 8.360 nan 0.000 0.280 21 P HA -0.234 nan 4.420 nan 0.000 0.218 21 P C 1.208 178.535 177.300 0.044 0.000 1.148 21 P CA 1.716 64.867 63.100 0.086 0.000 0.822 21 P CB 0.189 31.925 31.700 0.060 0.000 0.784 22 A N -0.479 122.349 122.820 0.012 0.000 2.067 22 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 22 A C 2.288 179.828 177.584 -0.074 0.000 1.158 22 A CA 1.363 53.387 52.037 -0.021 0.000 0.661 22 A CB -1.196 17.790 19.000 -0.023 0.000 0.801 22 A HN 0.116 nan 8.150 nan 0.000 0.452 23 V N -2.669 117.164 119.914 -0.134 0.000 2.672 23 V HA -0.043 4.077 4.120 -0.000 0.000 0.242 23 V C 1.722 177.574 176.094 -0.403 0.000 1.059 23 V CA 1.166 63.253 62.300 -0.355 0.000 1.081 23 V CB -0.641 30.823 31.823 -0.598 0.000 0.752 23 V HN 0.662 nan 8.190 nan 0.000 0.472 24 Y N 0.170 120.491 120.300 0.035 0.000 2.481 24 Y HA 0.574 5.124 4.550 -0.000 0.000 0.247 24 Y C 1.305 177.237 175.900 0.053 0.000 1.151 24 Y CA 0.388 58.519 58.100 0.052 0.000 1.238 24 Y CB 0.803 39.301 38.460 0.063 0.000 1.179 24 Y HN 0.336 nan 8.280 nan 0.000 0.524 25 G N 0.213 109.100 108.800 0.146 0.000 2.757 25 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.638 25 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.638 25 G C 0.670 175.630 174.900 0.099 0.000 1.344 25 G CA -0.433 44.728 45.100 0.102 0.000 0.855 25 G HN 0.443 nan 8.290 nan 0.000 0.537 26 G N -1.002 107.839 108.800 0.068 0.000 3.126 26 G HA2 0.449 4.409 3.960 -0.000 0.000 0.224 26 G HA3 0.449 4.409 3.960 -0.000 0.000 0.224 26 G C 0.679 175.607 174.900 0.046 0.000 1.142 26 G CA 1.200 46.333 45.100 0.055 0.000 0.759 26 G HN 1.039 nan 8.290 nan 0.000 0.550 27 T N 2.106 116.689 114.554 0.048 0.000 2.814 27 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 27 T C 0.931 175.649 174.700 0.029 0.000 0.956 27 T CA -0.001 62.117 62.100 0.029 0.000 1.123 27 T CB 1.176 70.056 68.868 0.020 0.000 0.902 27 T HN 0.318 nan 8.240 nan 0.000 0.528 28 T N 0.496 115.061 114.554 0.018 0.000 2.828 28 T HA 0.101 4.451 4.350 -0.000 0.000 0.290 28 T C 1.300 176.012 174.700 0.020 0.000 1.019 28 T CA -0.572 61.547 62.100 0.031 0.000 1.031 28 T CB 0.666 69.551 68.868 0.028 0.000 1.001 28 T HN 0.694 nan 8.240 nan 0.000 0.531 29 H N 0.468 119.516 119.070 -0.038 0.000 2.389 29 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 29 H C 1.249 176.536 175.328 -0.069 0.000 1.081 29 H CA 2.008 58.018 56.048 -0.063 0.000 1.345 29 H CB -0.089 29.641 29.762 -0.054 0.000 1.393 29 H HN 0.694 nan 8.280 nan 0.000 0.520 30 D N 0.716 121.132 120.400 0.026 0.000 2.104 30 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 30 D C 2.131 178.380 176.300 -0.085 0.000 0.994 30 D CA 1.085 55.073 54.000 -0.020 0.000 0.830 30 D CB -0.215 40.594 40.800 0.015 0.000 0.959 30 D HN 0.581 nan 8.370 nan 0.000 0.452 31 E N -0.149 120.009 120.200 -0.071 0.000 2.110 31 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 31 E C 2.025 178.548 176.600 -0.128 0.000 0.988 31 E CA 0.226 56.580 56.400 -0.076 0.000 0.804 31 E CB -0.029 29.645 29.700 -0.043 0.000 0.745 31 E HN 0.110 nan 8.360 nan 0.000 0.458 32 L N 0.579 121.681 121.223 -0.203 0.000 2.027 32 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 32 L C 2.164 178.829 176.870 -0.342 0.000 1.074 32 L CA 1.376 56.036 54.840 -0.301 0.000 0.745 32 L CB -0.398 41.401 42.059 -0.433 0.000 0.898 32 L HN -0.058 nan 8.230 nan 0.000 0.433 33 V N 0.361 120.042 119.914 -0.387 0.000 2.255 33 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 33 V C 2.836 178.826 176.094 -0.173 0.000 1.051 33 V CA 1.897 64.022 62.300 -0.291 0.000 1.018 33 V CB -1.503 30.184 31.823 -0.226 0.000 0.641 33 V HN 0.629 nan 8.190 nan 0.000 0.445 34 A N -0.804 121.936 122.820 -0.132 0.000 1.902 34 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 34 A C 2.291 179.828 177.584 -0.079 0.000 1.181 34 A CA 1.945 53.930 52.037 -0.086 0.000 0.623 34 A CB -0.559 18.402 19.000 -0.064 0.000 0.818 34 A HN 0.480 nan 8.150 nan 0.000 0.443 35 L N -0.567 120.601 121.223 -0.091 0.000 2.046 35 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 35 L C 2.457 179.289 176.870 -0.064 0.000 1.077 35 L CA 1.487 56.286 54.840 -0.069 0.000 0.747 35 L CB -0.310 41.707 42.059 -0.070 0.000 0.896 35 L HN 0.433 nan 8.230 nan 0.000 0.432 36 I N -0.289 120.222 120.570 -0.098 0.000 2.226 36 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 36 I C 2.352 178.438 176.117 -0.053 0.000 1.100 36 I CA 1.341 62.595 61.300 -0.076 0.000 1.374 36 I CB -0.241 37.683 38.000 -0.127 0.000 1.057 36 I HN 0.299 nan 8.210 nan 0.000 0.413 37 E N 0.526 120.687 120.200 -0.065 0.000 2.077 37 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 37 E C 2.365 178.946 176.600 -0.033 0.000 0.989 37 E CA 1.008 57.379 56.400 -0.048 0.000 0.800 37 E CB -0.058 29.610 29.700 -0.054 0.000 0.746 37 E HN 0.421 nan 8.360 nan 0.000 0.452 38 R N 0.562 121.042 120.500 -0.032 0.000 2.066 38 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 38 R C 2.363 178.655 176.300 -0.013 0.000 1.131 38 R CA 1.372 57.460 56.100 -0.021 0.000 0.955 38 R CB -0.199 30.088 30.300 -0.021 0.000 0.851 38 R HN 0.061 nan 8.270 nan 0.000 0.432 39 E N 0.947 121.140 120.200 -0.011 0.000 2.077 39 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 39 E C 1.817 178.419 176.600 0.003 0.000 0.989 39 E CA 1.565 57.965 56.400 0.001 0.000 0.800 39 E CB -0.129 29.576 29.700 0.009 0.000 0.746 39 E HN 0.328 nan 8.360 nan 0.000 0.452 40 A N 0.768 123.587 122.820 -0.001 0.000 1.877 40 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 40 A C 2.451 180.033 177.584 -0.003 0.000 1.186 40 A CA 2.116 54.153 52.037 0.000 0.000 0.620 40 A CB -1.085 17.912 19.000 -0.006 0.000 0.822 40 A HN 0.392 nan 8.150 nan 0.000 0.443 41 A N -0.696 122.119 122.820 -0.008 0.000 1.972 41 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 41 A C 1.960 179.541 177.584 -0.006 0.000 1.169 41 A CA 1.854 53.886 52.037 -0.009 0.000 0.635 41 A CB -0.591 18.402 19.000 -0.012 0.000 0.810 41 A HN 0.441 nan 8.150 nan 0.000 0.446 42 E N -0.683 119.515 120.200 -0.004 0.000 2.204 42 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 42 E C 1.679 178.279 176.600 -0.000 0.000 0.989 42 E CA 1.058 57.457 56.400 -0.002 0.000 0.824 42 E CB -0.375 29.326 29.700 0.000 0.000 0.756 42 E HN 0.717 nan 8.360 nan 0.000 0.477 43 L N -0.879 120.345 121.223 0.002 0.000 2.592 43 L HA 0.316 4.656 4.340 -0.000 0.000 0.227 43 L C 1.680 178.549 176.870 -0.001 0.000 1.127 43 L CA 0.492 55.334 54.840 0.003 0.000 0.884 43 L CB 0.213 42.278 42.059 0.010 0.000 1.065 43 L HN 0.453 nan 8.230 nan 0.000 0.457 44 G N 0.591 109.389 108.800 -0.003 0.000 2.160 44 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 44 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 44 G C -0.097 174.800 174.900 -0.005 0.000 1.022 44 G CA -0.026 45.071 45.100 -0.005 0.000 0.741 44 G HN 0.228 nan 8.290 nan 0.000 0.508 45 L N -1.035 120.187 121.223 -0.003 0.000 2.319 45 L HA 0.706 5.046 4.340 -0.000 0.000 0.267 45 L C 0.391 177.258 176.870 -0.007 0.000 1.011 45 L CA -1.154 53.685 54.840 -0.002 0.000 0.818 45 L CB 2.060 44.122 42.059 0.004 0.000 1.316 45 L HN 0.058 nan 8.230 nan 0.000 0.432 46 K N 1.576 121.971 120.400 -0.009 0.000 2.389 46 K HA 0.641 4.961 4.320 -0.000 0.000 0.261 46 K C -0.925 175.663 176.600 -0.021 0.000 1.014 46 K CA -0.454 55.823 56.287 -0.016 0.000 0.920 46 K CB 1.461 33.952 32.500 -0.016 0.000 1.149 46 K HN 0.705 nan 8.250 nan 0.000 0.444 47 A N 3.718 126.522 122.820 -0.027 0.000 2.320 47 A HA 0.377 4.697 4.320 -0.000 0.000 0.287 47 A C -0.542 177.007 177.584 -0.058 0.000 1.181 47 A CA -0.591 51.424 52.037 -0.036 0.000 0.831 47 A CB 0.820 19.799 19.000 -0.035 0.000 1.102 47 A HN 0.479 nan 8.150 nan 0.000 0.513 48 V N 4.556 124.426 119.914 -0.074 0.000 2.311 48 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 48 V C -0.216 175.788 176.094 -0.151 0.000 1.022 48 V CA -0.375 61.857 62.300 -0.113 0.000 0.830 48 V CB 1.067 32.816 31.823 -0.123 0.000 1.012 48 V HN 0.600 nan 8.190 nan 0.000 0.452 49 V N 6.269 126.091 119.914 -0.153 0.000 2.350 49 V HA 0.583 4.703 4.120 -0.000 0.000 0.276 49 V C 0.086 176.061 176.094 -0.200 0.000 1.028 49 V CA -0.631 61.574 62.300 -0.158 0.000 0.860 49 V CB 1.357 33.091 31.823 -0.148 0.000 0.990 49 V HN 0.811 nan 8.190 nan 0.000 0.453 50 R N 2.890 123.222 120.500 -0.280 0.000 2.686 50 R HA 0.615 4.955 4.340 -0.000 0.000 0.283 50 R C -0.864 175.342 176.300 -0.157 0.000 0.978 50 R CA -0.498 55.327 56.100 -0.459 0.000 0.897 50 R CB 2.037 31.500 30.300 -1.396 0.000 1.192 50 R HN 0.669 nan 8.270 nan 0.000 0.457 51 Q N 1.487 121.304 119.800 0.029 0.000 2.347 51 Q HA 0.597 4.937 4.340 -0.000 0.000 0.271 51 Q C -1.575 174.608 176.000 0.305 0.000 1.064 51 Q CA -0.322 55.557 55.803 0.127 0.000 0.800 51 Q CB 2.424 31.017 28.738 -0.241 0.000 1.304 51 Q HN 0.581 nan 8.270 nan 0.000 0.438 52 S N 2.250 118.109 115.700 0.265 0.000 2.533 52 S HA 0.332 4.802 4.470 -0.000 0.000 0.271 52 S C -0.737 173.875 174.600 0.020 0.000 1.143 52 S CA -0.459 57.808 58.200 0.112 0.000 0.891 52 S CB 1.084 64.261 63.200 -0.038 0.000 1.105 52 S HN 0.585 nan 8.310 nan 0.000 0.468 53 D N 1.668 122.056 120.400 -0.020 0.000 2.349 53 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 53 D C 0.354 176.626 176.300 -0.046 0.000 1.029 53 D CA 0.581 54.564 54.000 -0.029 0.000 0.879 53 D CB 0.414 41.195 40.800 -0.031 0.000 0.906 53 D HN 0.318 nan 8.370 nan 0.000 0.528 54 S N 0.330 115.982 115.700 -0.081 0.000 2.429 54 S HA 0.097 4.567 4.470 -0.000 0.000 0.302 54 S C 1.091 175.611 174.600 -0.132 0.000 1.115 54 S CA -0.667 57.468 58.200 -0.109 0.000 1.095 54 S CB 1.705 64.820 63.200 -0.142 0.000 0.987 54 S HN 0.053 nan 8.310 nan 0.000 0.474 55 E N 4.543 124.685 120.200 -0.098 0.000 2.058 55 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 55 E C 1.987 178.504 176.600 -0.139 0.000 0.997 55 E CA 1.474 57.816 56.400 -0.096 0.000 0.801 55 E CB -0.298 29.362 29.700 -0.066 0.000 0.746 55 E HN 0.873 nan 8.360 nan 0.000 0.450 56 A N 0.752 123.488 122.820 -0.141 0.000 1.908 56 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 56 A C 2.132 179.564 177.584 -0.254 0.000 1.181 56 A CA 1.959 53.903 52.037 -0.156 0.000 0.627 56 A CB -0.729 18.200 19.000 -0.119 0.000 0.818 56 A HN 0.342 nan 8.150 nan 0.000 0.445 57 Q N 0.021 119.612 119.800 -0.348 0.000 2.084 57 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 57 Q C 1.843 177.363 176.000 -0.800 0.000 0.978 57 Q CA 1.802 57.217 55.803 -0.646 0.000 0.844 57 Q CB -0.524 27.777 28.738 -0.729 0.000 0.898 57 Q HN 0.669 nan 8.270 nan 0.000 0.426 58 L N -0.409 120.542 121.223 -0.454 0.000 2.046 58 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 58 L C 2.350 179.127 176.870 -0.156 0.000 1.077 58 L CA 0.913 55.651 54.840 -0.170 0.000 0.747 58 L CB -0.553 41.483 42.059 -0.038 0.000 0.896 58 L HN 0.271 nan 8.230 nan 0.000 0.432 59 L N -0.398 120.673 121.223 -0.253 0.000 2.017 59 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 59 L C 2.352 178.852 176.870 -0.616 0.000 1.073 59 L CA 1.327 55.915 54.840 -0.419 0.000 0.745 59 L CB -0.626 41.230 42.059 -0.338 0.000 0.894 59 L HN 0.286 nan 8.230 nan 0.000 0.432 60 D N -0.485 119.709 120.400 -0.342 0.000 2.104 60 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 60 D C 2.019 178.332 176.300 0.021 0.000 0.994 60 D CA 1.300 55.221 54.000 -0.131 0.000 0.830 60 D CB -0.052 40.646 40.800 -0.169 0.000 0.959 60 D HN 0.203 nan 8.370 nan 0.000 0.452 61 W N 0.922 122.184 121.300 -0.064 0.000 2.358 61 W HA -0.095 4.565 4.660 -0.000 0.000 0.303 61 W C 2.409 178.912 176.519 -0.028 0.000 1.208 61 W CA 0.891 58.219 57.345 -0.029 0.000 1.274 61 W CB -1.329 28.117 29.460 -0.024 0.000 1.138 61 W HN 0.198 nan 8.180 nan 0.000 0.515 62 I N -2.040 118.616 120.570 0.144 0.000 2.617 62 I HA -0.111 4.059 4.170 -0.000 0.000 0.256 62 I C 2.107 178.286 176.117 0.103 0.000 1.167 62 I CA 1.722 63.070 61.300 0.081 0.000 1.469 62 I CB -0.894 37.127 38.000 0.035 0.000 1.098 62 I HN -0.033 nan 8.210 nan 0.000 0.436 63 H N 0.513 119.633 119.070 0.083 0.000 2.352 63 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 63 H C 2.076 177.443 175.328 0.064 0.000 1.097 63 H CA 1.710 57.792 56.048 0.057 0.000 1.311 63 H CB -0.069 29.716 29.762 0.039 0.000 1.377 63 H HN 0.494 nan 8.280 nan 0.000 0.504 64 Q N 0.145 120.073 119.800 0.213 0.000 2.123 64 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 64 Q C 2.561 178.627 176.000 0.110 0.000 0.966 64 Q CA 0.928 56.821 55.803 0.150 0.000 0.845 64 Q CB 0.108 28.943 28.738 0.161 0.000 0.907 64 Q HN 0.462 nan 8.270 nan 0.000 0.439 65 A N 0.852 123.738 122.820 0.110 0.000 1.969 65 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 65 A C 2.226 179.854 177.584 0.074 0.000 1.169 65 A CA 1.401 53.484 52.037 0.078 0.000 0.635 65 A CB -0.619 18.424 19.000 0.071 0.000 0.810 65 A HN 0.380 nan 8.150 nan 0.000 0.445 66 A N 0.021 122.896 122.820 0.092 0.000 1.898 66 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 66 A C 1.755 179.376 177.584 0.062 0.000 1.181 66 A CA 1.748 53.833 52.037 0.080 0.000 0.620 66 A CB -0.452 18.609 19.000 0.101 0.000 0.819 66 A HN 0.420 nan 8.150 nan 0.000 0.442 67 D N -0.020 120.419 120.400 0.066 0.000 2.144 67 D HA 0.023 4.663 4.640 -0.000 0.000 0.200 67 D C 1.901 178.226 176.300 0.040 0.000 0.978 67 D CA 1.447 55.475 54.000 0.047 0.000 0.833 67 D CB -0.220 40.609 40.800 0.049 0.000 0.961 67 D HN 0.423 nan 8.370 nan 0.000 0.470 68 A N 0.064 122.911 122.820 0.045 0.000 2.275 68 A HA 0.478 4.798 4.320 -0.000 0.000 0.212 68 A C 1.253 178.856 177.584 0.032 0.000 1.201 68 A CA 0.869 52.927 52.037 0.036 0.000 0.843 68 A CB -0.105 18.917 19.000 0.036 0.000 0.873 68 A HN 0.175 nan 8.150 nan 0.000 0.492 69 A N -0.034 122.808 122.820 0.037 0.000 2.745 69 A HA -0.197 4.123 4.320 -0.000 0.000 0.296 69 A C -0.027 177.577 177.584 0.033 0.000 1.500 69 A CA 1.307 53.365 52.037 0.035 0.000 0.766 69 A CB -2.219 16.798 19.000 0.029 0.000 1.030 69 A HN 0.671 nan 8.150 nan 0.000 0.489 70 E N -0.042 120.179 120.200 0.036 0.000 2.231 70 E HA 0.478 4.828 4.350 -0.000 0.000 0.277 70 E C -2.445 174.177 176.600 0.037 0.000 0.999 70 E CA -2.284 54.135 56.400 0.031 0.000 0.827 70 E CB 0.834 30.549 29.700 0.025 0.000 1.101 70 E HN 0.331 nan 8.360 nan 0.000 0.393 71 P HA -0.014 nan 4.420 nan 0.000 0.267 71 P C -1.024 176.300 177.300 0.040 0.000 1.200 71 P CA -0.013 63.115 63.100 0.047 0.000 0.772 71 P CB 0.554 32.286 31.700 0.054 0.000 0.855 72 V N 4.457 124.396 119.914 0.041 0.000 2.531 72 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 72 V C 0.132 176.243 176.094 0.028 0.000 1.034 72 V CA -0.447 61.874 62.300 0.035 0.000 0.865 72 V CB 1.647 33.493 31.823 0.038 0.000 0.995 72 V HN 0.368 nan 8.190 nan 0.000 0.424 73 I N 5.869 126.459 120.570 0.034 0.000 2.328 73 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 73 I C -0.801 175.340 176.117 0.040 0.000 1.012 73 I CA -0.467 60.848 61.300 0.026 0.000 1.195 73 I CB 1.474 39.513 38.000 0.064 0.000 1.350 73 I HN 0.382 nan 8.210 nan 0.000 0.464 74 L N 7.840 129.058 121.223 -0.008 0.000 2.349 74 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 74 L C -0.720 176.126 176.870 -0.041 0.000 0.996 74 L CA -0.131 54.717 54.840 0.013 0.000 0.825 74 L CB 1.310 43.378 42.059 0.015 0.000 1.243 74 L HN 0.434 nan 8.230 nan 0.000 0.412 75 N N 3.830 122.561 118.700 0.051 0.000 2.621 75 N HA 0.418 5.158 4.740 -0.000 0.000 0.237 75 N C 0.313 175.901 175.510 0.131 0.000 0.997 75 N CA 0.217 53.307 53.050 0.067 0.000 0.918 75 N CB 1.800 40.384 38.487 0.162 0.000 1.122 75 N HN 0.753 nan 8.380 nan 0.000 0.510 76 A N 2.279 125.171 122.820 0.120 0.000 2.238 76 A HA 0.379 4.699 4.320 -0.000 0.000 0.208 76 A C 1.393 179.024 177.584 0.080 0.000 1.177 76 A CA 0.726 52.817 52.037 0.091 0.000 0.804 76 A CB -0.809 18.227 19.000 0.059 0.000 0.823 76 A HN 0.903 nan 8.150 nan 0.000 0.482 77 G N -0.690 108.178 108.800 0.113 0.000 2.583 77 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.292 77 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.292 77 G C 1.365 176.294 174.900 0.048 0.000 1.203 77 G CA 0.405 45.553 45.100 0.080 0.000 0.987 77 G HN 1.276 nan 8.290 nan 0.000 0.554 78 G N -0.235 108.619 108.800 0.090 0.000 2.448 78 G HA2 0.126 4.086 3.960 -0.000 0.000 0.219 78 G HA3 0.126 4.086 3.960 -0.000 0.000 0.219 78 G C 1.915 176.881 174.900 0.109 0.000 1.127 78 G CA 1.351 46.551 45.100 0.166 0.000 0.766 78 G HN 0.760 nan 8.290 nan 0.000 0.552 79 L N 0.589 121.837 121.223 0.041 0.000 2.275 79 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 79 L C 3.048 179.921 176.870 0.006 0.000 1.119 79 L CA 1.095 55.954 54.840 0.032 0.000 0.790 79 L CB -0.796 41.275 42.059 0.020 0.000 0.919 79 L HN 0.134 nan 8.230 nan 0.000 0.443 80 T N -1.279 113.204 114.554 -0.118 0.000 2.680 80 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 80 T C 1.503 176.107 174.700 -0.160 0.000 1.033 80 T CA 1.589 63.557 62.100 -0.220 0.000 1.152 80 T CB -0.338 68.233 68.868 -0.496 0.000 0.859 80 T HN 0.460 nan 8.240 nan 0.000 0.452 81 H N -0.154 119.025 119.070 0.182 0.000 2.551 81 H HA 0.251 4.807 4.556 0.000 0.000 0.271 81 H C 2.184 177.698 175.328 0.309 0.000 0.984 81 H CA 1.358 57.521 56.048 0.192 0.000 1.164 81 H CB 0.164 30.033 29.762 0.179 0.000 1.437 81 H HN 0.584 nan 8.280 nan 0.000 0.550 82 T N -3.606 111.182 114.554 0.390 0.000 3.048 82 T HA 0.083 4.433 4.350 -0.000 0.000 0.254 82 T C 0.980 175.743 174.700 0.105 0.000 0.942 82 T CA -0.182 62.100 62.100 0.302 0.000 0.931 82 T CB 0.012 68.973 68.868 0.154 0.000 1.220 82 T HN 0.036 nan 8.240 nan 0.000 0.503 83 S N 1.515 117.236 115.700 0.036 0.000 2.399 83 S HA 0.457 4.927 4.470 -0.000 0.000 0.301 83 S C 1.134 175.563 174.600 -0.286 0.000 1.093 83 S CA -0.596 57.538 58.200 -0.110 0.000 1.077 83 S CB 0.574 63.749 63.200 -0.042 0.000 0.980 83 S HN 0.255 nan 8.310 nan 0.000 0.494 84 V N 5.794 125.450 119.914 -0.430 0.000 2.548 84 V HA -0.074 4.046 4.120 -0.000 0.000 0.249 84 V C 2.659 178.646 176.094 -0.179 0.000 1.055 84 V CA 1.934 63.987 62.300 -0.411 0.000 1.065 84 V CB -1.147 30.442 31.823 -0.389 0.000 0.681 84 V HN 0.919 nan 8.190 nan 0.000 0.462 85 A N 0.093 122.836 122.820 -0.128 0.000 1.908 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 85 A C 2.172 179.728 177.584 -0.047 0.000 1.181 85 A CA 2.215 54.213 52.037 -0.066 0.000 0.627 85 A CB -0.582 18.385 19.000 -0.055 0.000 0.818 85 A HN 0.443 nan 8.150 nan 0.000 0.445 86 L N -0.178 121.012 121.223 -0.056 0.000 2.056 86 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 86 L C 2.504 179.367 176.870 -0.012 0.000 1.078 86 L CA 2.330 57.149 54.840 -0.035 0.000 0.749 86 L CB -0.603 41.442 42.059 -0.022 0.000 0.901 86 L HN 0.503 nan 8.230 nan 0.000 0.433 87 R N -0.597 119.894 120.500 -0.015 0.000 2.083 87 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 87 R C 1.852 178.162 176.300 0.017 0.000 1.137 87 R CA 2.023 58.132 56.100 0.015 0.000 0.951 87 R CB -0.409 29.902 30.300 0.018 0.000 0.851 87 R HN 0.384 nan 8.270 nan 0.000 0.434 88 D N 0.180 120.581 120.400 0.001 0.000 2.144 88 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 88 D C 1.704 178.035 176.300 0.052 0.000 0.984 88 D CA 1.512 55.524 54.000 0.020 0.000 0.834 88 D CB -0.201 40.604 40.800 0.009 0.000 0.955 88 D HN 0.427 nan 8.370 nan 0.000 0.465 89 A N 0.114 122.970 122.820 0.060 0.000 1.898 89 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 89 A C 2.465 180.098 177.584 0.082 0.000 1.181 89 A CA 1.136 53.236 52.037 0.104 0.000 0.620 89 A CB -0.870 18.133 19.000 0.005 0.000 0.819 89 A HN 0.352 nan 8.150 nan 0.000 0.442 90 C N -0.670 118.659 119.300 0.047 0.000 2.419 90 C HA 0.097 4.557 4.460 -0.000 0.000 0.283 90 C C 3.120 178.140 174.990 0.050 0.000 1.373 90 C CA 0.528 59.574 59.018 0.046 0.000 1.781 90 C CB -1.413 26.349 27.740 0.036 0.000 1.886 90 C HN 0.680 nan 8.230 nan 0.000 0.520 91 A N 0.030 122.880 122.820 0.050 0.000 2.121 91 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 91 A C 2.051 179.664 177.584 0.047 0.000 1.154 91 A CA 1.205 53.269 52.037 0.045 0.000 0.679 91 A CB -0.447 18.577 19.000 0.040 0.000 0.795 91 A HN 0.713 nan 8.150 nan 0.000 0.458 92 E N -0.548 119.687 120.200 0.059 0.000 2.299 92 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 92 E C -0.265 176.369 176.600 0.056 0.000 0.998 92 E CA -0.273 56.162 56.400 0.059 0.000 0.851 92 E CB -0.082 29.666 29.700 0.079 0.000 0.795 92 E HN 0.589 nan 8.360 nan 0.000 0.492 93 L N 1.614 122.873 121.223 0.059 0.000 2.513 93 L HA -0.041 4.299 4.340 -0.000 0.000 0.272 93 L C 1.550 178.448 176.870 0.045 0.000 1.187 93 L CA -0.207 54.665 54.840 0.054 0.000 0.895 93 L CB 0.805 42.895 42.059 0.052 0.000 1.147 93 L HN 0.101 nan 8.230 nan 0.000 0.483 94 S N 1.649 117.375 115.700 0.044 0.000 2.468 94 S HA 0.170 4.640 4.470 -0.000 0.000 0.226 94 S C 0.909 175.535 174.600 0.043 0.000 1.051 94 S CA 0.113 58.336 58.200 0.039 0.000 0.943 94 S CB 0.192 63.413 63.200 0.035 0.000 0.810 94 S HN 0.642 nan 8.310 nan 0.000 0.509 95 A N 3.052 125.899 122.820 0.045 0.000 2.366 95 A HA 0.613 4.933 4.320 -0.000 0.000 0.249 95 A C -2.516 175.102 177.584 0.057 0.000 1.084 95 A CA -1.462 50.605 52.037 0.050 0.000 0.794 95 A CB -0.738 18.289 19.000 0.046 0.000 1.034 95 A HN 0.291 nan 8.150 nan 0.000 0.491 96 P HA 0.201 nan 4.420 nan 0.000 0.265 96 P C -0.889 176.448 177.300 0.061 0.000 1.187 96 P CA 0.195 63.347 63.100 0.087 0.000 0.766 96 P CB 0.273 32.068 31.700 0.158 0.000 0.820 97 L N 5.000 126.242 121.223 0.032 0.000 2.325 97 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 97 L C -1.214 175.634 176.870 -0.037 0.000 1.004 97 L CA -0.253 54.591 54.840 0.008 0.000 0.823 97 L CB 0.663 42.728 42.059 0.010 0.000 1.236 97 L HN 0.136 nan 8.230 nan 0.000 0.415 98 I N 4.335 124.874 120.570 -0.051 0.000 2.355 98 I HA 0.377 4.546 4.170 -0.000 0.000 0.288 98 I C 0.101 176.137 176.117 -0.135 0.000 0.999 98 I CA -0.375 60.855 61.300 -0.116 0.000 1.163 98 I CB 1.327 39.252 38.000 -0.126 0.000 1.316 98 I HN 0.707 nan 8.210 nan 0.000 0.454 99 E N 5.860 125.958 120.200 -0.170 0.000 2.229 99 E HA 0.491 4.841 4.350 -0.000 0.000 0.283 99 E C -1.456 174.923 176.600 -0.369 0.000 1.030 99 E CA -0.359 55.893 56.400 -0.246 0.000 0.836 99 E CB 1.423 31.000 29.700 -0.205 0.000 1.068 99 E HN 0.403 nan 8.360 nan 0.000 0.401 100 V N 5.551 125.169 119.914 -0.494 0.000 2.540 100 V HA 0.321 4.441 4.120 -0.000 0.000 0.302 100 V C -0.784 174.920 176.094 -0.650 0.000 1.035 100 V CA -0.833 61.142 62.300 -0.541 0.000 0.873 100 V CB 1.794 33.230 31.823 -0.645 0.000 0.992 100 V HN 0.694 nan 8.190 nan 0.000 0.428 101 H N 4.301 123.279 119.070 -0.152 0.000 2.589 101 H HA 0.515 5.072 4.556 0.000 0.000 0.351 101 H C 0.729 176.041 175.328 -0.025 0.000 1.074 101 H CA -0.677 55.337 56.048 -0.057 0.000 1.203 101 H CB 2.376 32.132 29.762 -0.010 0.000 1.558 101 H HN 0.476 nan 8.280 nan 0.000 0.522 102 I N 0.984 121.678 120.570 0.206 0.000 2.202 102 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 102 I C 1.247 177.456 176.117 0.153 0.000 1.091 102 I CA 1.023 62.446 61.300 0.205 0.000 1.368 102 I CB 0.064 38.268 38.000 0.340 0.000 1.058 102 I HN 0.406 nan 8.210 nan 0.000 0.410 103 S N 0.887 116.678 115.700 0.151 0.000 2.632 103 S HA 0.166 4.636 4.470 -0.000 0.000 0.271 103 S C 0.122 174.724 174.600 0.003 0.000 1.260 103 S CA -0.756 57.443 58.200 -0.000 0.000 1.010 103 S CB 1.212 64.311 63.200 -0.168 0.000 0.965 103 S HN 0.202 nan 8.310 nan 0.000 0.534 104 N N 1.744 120.424 118.700 -0.034 0.000 2.466 104 N HA 0.058 4.798 4.740 -0.000 0.000 0.263 104 N C 1.232 176.685 175.510 -0.095 0.000 1.178 104 N CA -0.263 52.774 53.050 -0.021 0.000 0.983 104 N CB 0.307 38.794 38.487 -0.001 0.000 1.331 104 N HN 0.667 nan 8.380 nan 0.000 0.500 105 V N 1.459 121.270 119.914 -0.171 0.000 2.867 105 V HA -0.135 3.985 4.120 -0.000 0.000 0.260 105 V C 1.494 177.352 176.094 -0.392 0.000 1.099 105 V CA 1.283 63.393 62.300 -0.316 0.000 1.122 105 V CB -0.788 30.808 31.823 -0.377 0.000 0.708 105 V HN 0.600 nan 8.190 nan 0.000 0.490 106 H N 0.908 119.907 119.070 -0.119 0.000 2.548 106 H HA 0.385 4.940 4.556 -0.000 0.000 0.268 106 H C 2.113 177.365 175.328 -0.127 0.000 0.975 106 H CA 1.170 57.139 56.048 -0.132 0.000 1.195 106 H CB 0.240 29.944 29.762 -0.097 0.000 1.397 106 H HN 0.617 nan 8.280 nan 0.000 0.572 107 A N 0.804 123.601 122.820 -0.038 0.000 2.345 107 A HA 0.163 4.483 4.320 -0.000 0.000 0.225 107 A C 1.338 178.855 177.584 -0.113 0.000 1.243 107 A CA -0.207 51.793 52.037 -0.061 0.000 0.875 107 A CB 0.216 19.186 19.000 -0.049 0.000 0.929 107 A HN 0.166 nan 8.150 nan 0.000 0.502 108 R N -0.326 120.071 120.500 -0.172 0.000 3.310 108 R HA 0.457 4.797 4.340 -0.000 0.000 0.214 108 R C -0.736 175.393 176.300 -0.285 0.000 1.680 108 R CA -0.932 55.033 56.100 -0.225 0.000 0.927 108 R CB 0.011 30.151 30.300 -0.267 0.000 2.186 108 R HN 0.211 nan 8.270 nan 0.000 0.538 109 E N 1.799 121.741 120.200 -0.429 0.000 2.415 109 E HA -0.051 4.299 4.350 -0.000 0.000 0.262 109 E C 0.644 176.904 176.600 -0.567 0.000 1.038 109 E CA 0.095 56.167 56.400 -0.545 0.000 0.921 109 E CB 0.458 29.588 29.700 -0.950 0.000 0.950 109 E HN 0.334 nan 8.360 nan 0.000 0.438 110 E N 1.654 121.664 120.200 -0.315 0.000 2.118 110 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 110 E C 1.720 178.253 176.600 -0.111 0.000 0.992 110 E CA 1.105 57.413 56.400 -0.154 0.000 0.804 110 E CB -0.263 29.447 29.700 0.016 0.000 0.741 110 E HN 0.666 nan 8.360 nan 0.000 0.458 111 F N 0.246 120.174 119.950 -0.037 0.000 2.494 111 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 111 F C 1.801 177.472 175.800 -0.215 0.000 1.106 111 F CA 0.606 58.588 58.000 -0.030 0.000 1.452 111 F CB -0.440 38.534 39.000 -0.043 0.000 1.085 111 F HN -0.178 nan 8.300 nan 0.000 0.569 112 R N 0.513 120.631 120.500 -0.638 0.000 2.297 112 R HA 0.192 4.532 4.340 -0.000 0.000 0.197 112 R C 1.340 177.360 176.300 -0.466 0.000 0.943 112 R CA 0.068 55.660 56.100 -0.847 0.000 1.038 112 R CB -0.126 29.663 30.300 -0.851 0.000 0.957 112 R HN 0.334 nan 8.270 nan 0.000 0.484 113 R N 0.325 120.556 120.500 -0.448 0.000 2.334 113 R HA 0.086 4.426 4.340 -0.000 0.000 0.220 113 R C -0.078 175.874 176.300 -0.581 0.000 0.917 113 R CA 0.317 56.107 56.100 -0.516 0.000 1.073 113 R CB 0.381 30.379 30.300 -0.502 0.000 1.056 113 R HN 0.266 nan 8.270 nan 0.000 0.506 114 H N -0.572 118.503 119.070 0.009 0.000 2.624 114 H HA 0.102 4.658 4.556 -0.000 0.000 0.233 114 H C -0.300 175.000 175.328 -0.047 0.000 1.376 114 H CA -0.421 55.616 56.048 -0.018 0.000 1.137 114 H CB 0.639 30.360 29.762 -0.067 0.000 1.867 114 H HN -0.051 nan 8.280 nan 0.000 0.547 115 S N 0.569 116.330 115.700 0.102 0.000 2.563 115 S HA -0.096 4.374 4.470 -0.000 0.000 0.294 115 S C 1.031 175.650 174.600 0.032 0.000 1.279 115 S CA -0.102 58.150 58.200 0.088 0.000 1.069 115 S CB 0.242 63.512 63.200 0.117 0.000 0.828 115 S HN 0.338 nan 8.310 nan 0.000 0.497 116 Y N 3.750 124.104 120.300 0.090 0.000 2.373 116 Y HA 0.076 4.626 4.550 -0.000 0.000 0.293 116 Y C 1.766 177.695 175.900 0.048 0.000 1.129 116 Y CA 0.933 59.074 58.100 0.067 0.000 1.226 116 Y CB -0.095 38.396 38.460 0.052 0.000 1.000 116 Y HN 0.606 nan 8.280 nan 0.000 0.549 117 L N -1.986 119.347 121.223 0.184 0.000 2.162 117 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 117 L C 2.381 179.296 176.870 0.075 0.000 1.086 117 L CA 0.744 55.650 54.840 0.110 0.000 0.778 117 L CB -0.647 41.456 42.059 0.073 0.000 0.928 117 L HN -0.020 nan 8.230 nan 0.000 0.446 118 S N 0.527 116.272 115.700 0.075 0.000 2.372 118 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 118 S C -0.397 174.228 174.600 0.042 0.000 1.044 118 S CA 1.894 60.125 58.200 0.051 0.000 1.050 118 S CB -1.209 62.032 63.200 0.068 0.000 0.901 118 S HN 0.316 nan 8.310 nan 0.000 0.447 119 P HA 0.026 nan 4.420 nan 0.000 0.225 119 P C 1.195 178.521 177.300 0.043 0.000 1.148 119 P CA 0.770 63.900 63.100 0.050 0.000 0.779 119 P CB -0.199 31.541 31.700 0.066 0.000 0.780 120 I N -6.263 114.335 120.570 0.047 0.000 4.057 120 I HA 0.424 4.594 4.170 -0.000 0.000 0.334 120 I C 0.771 176.902 176.117 0.024 0.000 1.308 120 I CA -0.535 60.788 61.300 0.038 0.000 1.125 120 I CB -0.072 37.956 38.000 0.048 0.000 1.034 120 I HN -0.291 nan 8.210 nan 0.000 0.401 121 A N 1.208 124.035 122.820 0.012 0.000 2.332 121 A HA 0.453 4.773 4.320 -0.000 0.000 0.258 121 A C 1.279 178.847 177.584 -0.026 0.000 1.087 121 A CA 0.215 52.245 52.037 -0.012 0.000 0.802 121 A CB 0.295 19.275 19.000 -0.032 0.000 1.042 121 A HN 0.298 nan 8.150 nan 0.000 0.489 122 T N 0.506 115.035 114.554 -0.042 0.000 2.701 122 T HA 0.264 4.614 4.350 -0.000 0.000 0.263 122 T C 0.994 175.619 174.700 -0.125 0.000 1.040 122 T CA 1.608 63.671 62.100 -0.062 0.000 1.147 122 T CB -0.236 68.601 68.868 -0.052 0.000 0.865 122 T HN 1.206 nan 8.240 nan 0.000 0.426 123 G N -0.468 108.225 108.800 -0.178 0.000 2.682 123 G HA2 0.558 4.518 3.960 -0.000 0.000 0.290 123 G HA3 0.558 4.518 3.960 -0.000 0.000 0.290 123 G C -2.055 172.739 174.900 -0.177 0.000 1.425 123 G CA -0.619 44.356 45.100 -0.207 0.000 0.807 123 G HN 0.160 nan 8.290 nan 0.000 0.482 124 V N 0.394 120.217 119.914 -0.152 0.000 2.638 124 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 124 V C -0.584 175.437 176.094 -0.122 0.000 1.052 124 V CA -0.532 61.691 62.300 -0.127 0.000 0.885 124 V CB 1.607 33.400 31.823 -0.050 0.000 0.999 124 V HN 0.654 nan 8.190 nan 0.000 0.424 125 I N 4.429 124.908 120.570 -0.151 0.000 2.389 125 I HA 0.658 4.828 4.170 -0.000 0.000 0.288 125 I C -0.813 175.249 176.117 -0.092 0.000 0.999 125 I CA -0.771 60.459 61.300 -0.118 0.000 1.129 125 I CB 2.022 39.937 38.000 -0.141 0.000 1.288 125 I HN 0.304 nan 8.210 nan 0.000 0.444 126 V N 4.555 124.461 119.914 -0.013 0.000 2.709 126 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 126 V C 0.726 176.847 176.094 0.045 0.000 1.062 126 V CA -0.008 62.323 62.300 0.052 0.000 0.901 126 V CB 1.745 33.648 31.823 0.133 0.000 1.003 126 V HN 1.001 nan 8.190 nan 0.000 0.425 127 G N 3.817 112.646 108.800 0.049 0.000 2.162 127 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 127 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 127 G C 0.417 175.331 174.900 0.023 0.000 0.976 127 G CA 0.548 45.667 45.100 0.032 0.000 0.655 127 G HN 0.676 nan 8.290 nan 0.000 0.533 128 L N 0.557 121.792 121.223 0.019 0.000 2.685 128 L HA 0.429 4.769 4.340 -0.000 0.000 0.233 128 L C 1.927 178.820 176.870 0.038 0.000 1.173 128 L CA 0.267 55.118 54.840 0.019 0.000 0.961 128 L CB -0.608 41.454 42.059 0.005 0.000 1.217 128 L HN 0.864 nan 8.230 nan 0.000 0.478 129 G N 1.025 109.858 108.800 0.056 0.000 2.564 129 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.273 129 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.273 129 G C 0.534 175.516 174.900 0.136 0.000 1.242 129 G CA 0.274 45.430 45.100 0.094 0.000 0.951 129 G HN 0.102 nan 8.290 nan 0.000 0.564 130 I N 0.966 121.631 120.570 0.159 0.000 2.493 130 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 130 I C 2.820 179.071 176.117 0.223 0.000 1.160 130 I CA 2.385 63.822 61.300 0.228 0.000 1.445 130 I CB -0.172 37.904 38.000 0.125 0.000 1.086 130 I HN 0.618 nan 8.210 nan 0.000 0.433 131 Q N -0.095 119.780 119.800 0.124 0.000 2.291 131 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 131 Q C 2.213 178.260 176.000 0.079 0.000 0.970 131 Q CA 1.202 57.060 55.803 0.092 0.000 0.876 131 Q CB -0.283 28.488 28.738 0.055 0.000 0.935 131 Q HN 0.616 nan 8.270 nan 0.000 0.455 132 G N -0.221 108.608 108.800 0.047 0.000 2.469 132 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 132 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 132 G C 0.830 175.682 174.900 -0.079 0.000 1.150 132 G CA 0.937 46.006 45.100 -0.052 0.000 0.763 132 G HN 0.412 nan 8.290 nan 0.000 0.561 133 Y N 0.615 120.912 120.300 -0.005 0.000 2.128 133 Y HA -0.053 4.497 4.550 -0.000 0.000 0.284 133 Y C 2.830 178.728 175.900 -0.004 0.000 1.154 133 Y CA 1.102 59.195 58.100 -0.011 0.000 1.149 133 Y CB -0.275 38.175 38.460 -0.018 0.000 0.976 133 Y HN 0.084 nan 8.280 nan 0.000 0.505 134 L N -0.841 120.482 121.223 0.167 0.000 2.093 134 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 134 L C 2.121 179.034 176.870 0.073 0.000 1.085 134 L CA 0.966 55.864 54.840 0.097 0.000 0.755 134 L CB -0.682 41.420 42.059 0.072 0.000 0.904 134 L HN 0.273 nan 8.230 nan 0.000 0.435 135 L N -0.053 121.206 121.223 0.059 0.000 2.093 135 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 135 L C 2.930 179.838 176.870 0.064 0.000 1.085 135 L CA 0.946 55.816 54.840 0.050 0.000 0.755 135 L CB -0.703 41.371 42.059 0.025 0.000 0.904 135 L HN 0.218 nan 8.230 nan 0.000 0.435 136 A N 0.285 123.128 122.820 0.038 0.000 1.902 136 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 136 A C 2.266 179.920 177.584 0.117 0.000 1.181 136 A CA 1.373 53.437 52.037 0.044 0.000 0.623 136 A CB -0.673 18.314 19.000 -0.020 0.000 0.818 136 A HN 0.343 nan 8.150 nan 0.000 0.443 137 L N -1.256 120.025 121.223 0.097 0.000 2.042 137 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 137 L C 2.802 179.728 176.870 0.093 0.000 1.076 137 L CA 1.800 56.694 54.840 0.089 0.000 0.749 137 L CB -0.394 41.705 42.059 0.066 0.000 0.893 137 L HN 0.432 nan 8.230 nan 0.000 0.432 138 R N -1.000 119.558 120.500 0.097 0.000 2.115 138 R HA -0.227 4.112 4.340 -0.000 0.000 0.230 138 R C 2.406 178.782 176.300 0.128 0.000 1.111 138 R CA 1.372 57.526 56.100 0.091 0.000 0.976 138 R CB -0.307 30.041 30.300 0.080 0.000 0.870 138 R HN 0.312 nan 8.270 nan 0.000 0.445 139 Y N 0.797 121.124 120.300 0.046 0.000 2.181 139 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 139 Y C 1.663 177.641 175.900 0.129 0.000 1.146 139 Y CA 1.645 59.785 58.100 0.067 0.000 1.164 139 Y CB -0.153 38.286 38.460 -0.034 0.000 0.982 139 Y HN 0.015 nan 8.280 nan 0.000 0.515 140 L N -0.207 121.080 121.223 0.107 0.000 2.141 140 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 140 L C 2.739 179.605 176.870 -0.007 0.000 1.094 140 L CA 0.917 55.777 54.840 0.033 0.000 0.763 140 L CB -0.839 41.282 42.059 0.103 0.000 0.908 140 L HN 0.344 nan 8.230 nan 0.000 0.437 141 A N -0.145 122.680 122.820 0.008 0.000 1.969 141 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 141 A C 2.103 179.658 177.584 -0.049 0.000 1.169 141 A CA 1.550 53.580 52.037 -0.010 0.000 0.635 141 A CB -0.262 18.741 19.000 0.005 0.000 0.810 141 A HN 0.339 nan 8.150 nan 0.000 0.445 142 E N -1.155 119.004 120.200 -0.067 0.000 2.442 142 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 142 E C -0.255 176.120 176.600 -0.376 0.000 1.030 142 E CA 0.393 56.691 56.400 -0.170 0.000 0.869 142 E CB 0.074 29.694 29.700 -0.133 0.000 0.857 142 E HN 0.754 nan 8.360 nan 0.000 0.505 143 H N -0.875 118.019 119.070 -0.293 0.000 2.355 143 H HA 0.279 4.835 4.556 0.000 0.000 0.232 143 H C -0.755 174.479 175.328 -0.157 0.000 1.422 143 H CA -0.472 55.401 56.048 -0.292 0.000 1.261 143 H CB 0.214 29.634 29.762 -0.571 0.000 1.595 143 H HN -0.137 nan 8.280 nan 0.000 0.529 144 V N 0.000 119.880 119.914 -0.057 0.000 2.409 144 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 144 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 144 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556