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 1tu7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSYKLTYFSI RGLAEPIRLF LVDQDIKFID DRIAKDDFSS IKSQFQFGQL DATA SEQUENCE PCLYDGDQQI VQSGAILRHL ARKYNLNGEN EMETTYIDMF CEGVRDLHVK DATA SEQUENCE YTRMIYMAYE TEKDPYIKSI LPGELAKFEK LLATRGNGRN LILGDKISYA DATA SEQUENCE DYALFEELDV HQILDPHCLD KFPLLKVFHQ RMKDRPKLKE YCEKRDAAKV DATA SEQUENCE PVNGNGKQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.339 55.300 0.066 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 S N -0.740 114.969 115.700 0.015 0.000 2.575 2 S HA 0.252 5.168 4.470 0.743 0.000 0.215 2 S C -0.319 174.155 174.600 -0.210 0.000 0.966 2 S CA 0.134 58.265 58.200 -0.116 0.000 0.911 2 S CB -0.137 62.936 63.200 -0.211 0.000 0.780 2 S HN 0.559 nan 8.310 nan 0.000 0.514 3 Y N 1.519 121.913 120.300 0.157 0.000 2.364 3 Y HA 0.640 5.627 4.550 0.729 0.000 0.340 3 Y C -0.066 175.977 175.900 0.238 0.000 0.975 3 Y CA -0.960 57.260 58.100 0.199 0.000 1.089 3 Y CB 1.696 40.282 38.460 0.209 0.000 1.192 3 Y HN 0.020 nan 8.280 nan 0.000 0.454 4 K N 3.560 124.215 120.400 0.424 0.000 2.443 4 K HA 0.592 5.358 4.320 0.743 0.000 0.252 4 K C -2.254 174.604 176.600 0.430 0.000 0.933 4 K CA -0.879 55.646 56.287 0.396 0.000 0.792 4 K CB 1.472 34.137 32.500 0.275 0.000 1.185 4 K HN 0.624 nan 8.250 nan 0.000 0.425 5 L N 3.604 125.065 121.223 0.397 0.000 2.298 5 L HA 0.453 5.238 4.340 0.743 0.000 0.284 5 L C -1.174 175.850 176.870 0.257 0.000 1.013 5 L CA 0.213 55.212 54.840 0.264 0.000 0.824 5 L CB 1.742 43.895 42.059 0.157 0.000 1.221 5 L HN 0.652 nan 8.230 nan 0.000 0.418 6 T N 5.281 119.964 114.554 0.216 0.000 2.749 6 T HA 0.507 5.303 4.350 0.743 0.000 0.287 6 T C -1.233 173.496 174.700 0.047 0.000 0.970 6 T CA -0.038 62.156 62.100 0.157 0.000 0.980 6 T CB 0.501 69.525 68.868 0.260 0.000 0.924 6 T HN 0.563 nan 8.240 nan 0.000 0.456 7 Y N 1.609 121.787 120.300 -0.205 0.000 2.713 7 Y HA 0.490 5.469 4.550 0.714 0.000 0.335 7 Y C -1.164 174.497 175.900 -0.399 0.000 1.222 7 Y CA -1.806 56.087 58.100 -0.344 0.000 1.061 7 Y CB 1.043 39.429 38.460 -0.124 0.000 1.314 7 Y HN 0.550 nan 8.280 nan 0.000 0.453 8 F N 0.932 120.356 119.950 -0.876 0.000 2.535 8 F HA 0.122 5.124 4.527 0.790 0.000 0.332 8 F C 1.262 176.933 175.800 -0.215 0.000 1.208 8 F CA 0.403 58.071 58.000 -0.554 0.000 1.330 8 F CB 0.498 39.076 39.000 -0.703 0.000 1.167 8 F HN 0.333 nan 8.300 nan 0.000 0.597 9 S N 2.767 118.528 115.700 0.102 0.000 3.697 9 S HA 0.377 5.293 4.470 0.743 0.000 0.207 9 S C -0.449 174.221 174.600 0.115 0.000 1.459 9 S CA -0.408 57.857 58.200 0.108 0.000 1.122 9 S CB -1.614 61.636 63.200 0.082 0.000 1.311 9 S HN 0.437 nan 8.310 nan 0.000 0.487 10 I N -2.322 118.350 120.570 0.170 0.000 3.191 10 I HA 0.586 5.201 4.170 0.743 0.000 0.313 10 I C 0.715 177.003 176.117 0.285 0.000 1.193 10 I CA -1.393 60.019 61.300 0.186 0.000 0.968 10 I CB 1.287 39.389 38.000 0.170 0.000 1.262 10 I HN -0.123 nan 8.210 nan 0.000 0.456 11 R N 1.864 122.504 120.500 0.232 0.000 2.060 11 R HA 0.234 5.020 4.340 0.743 0.000 0.225 11 R C 1.411 177.873 176.300 0.270 0.000 1.155 11 R CA 1.525 57.755 56.100 0.217 0.000 0.930 11 R CB -0.944 29.440 30.300 0.141 0.000 0.829 11 R HN 1.026 nan 8.270 nan 0.000 0.433 12 G N 0.815 109.799 108.800 0.306 0.000 2.602 12 G HA2 -0.360 4.045 3.960 0.743 0.000 0.306 12 G HA3 -0.360 4.045 3.960 0.743 0.000 0.306 12 G C 0.696 175.662 174.900 0.110 0.000 1.301 12 G CA 0.518 45.845 45.100 0.378 0.000 0.974 12 G HN 0.285 nan 8.290 nan 0.000 0.547 13 L N 0.797 122.015 121.223 -0.008 0.000 2.291 13 L HA 0.152 4.938 4.340 0.743 0.000 0.214 13 L C 3.275 179.871 176.870 -0.456 0.000 1.120 13 L CA 1.477 56.161 54.840 -0.260 0.000 0.799 13 L CB -0.583 41.360 42.059 -0.193 0.000 0.925 13 L HN 0.702 nan 8.230 nan 0.000 0.446 14 A N -0.452 121.924 122.820 -0.740 0.000 2.072 14 A HA -0.136 4.630 4.320 0.743 0.000 0.216 14 A C 2.125 179.574 177.584 -0.225 0.000 1.156 14 A CA 0.881 52.583 52.037 -0.560 0.000 0.701 14 A CB -0.137 18.480 19.000 -0.637 0.000 0.816 14 A HN 0.284 nan 8.150 nan 0.000 0.458 15 E N 0.572 120.701 120.200 -0.118 0.000 2.077 15 E HA -0.090 4.706 4.350 0.743 0.000 0.193 15 E C -0.790 175.803 176.600 -0.011 0.000 0.989 15 E CA 1.677 58.078 56.400 0.001 0.000 0.800 15 E CB -0.879 28.858 29.700 0.061 0.000 0.746 15 E HN 0.420 nan 8.360 nan 0.000 0.452 16 P HA -0.136 nan 4.420 nan 0.000 0.216 16 P C 1.040 178.326 177.300 -0.023 0.000 1.150 16 P CA 1.278 64.401 63.100 0.039 0.000 0.837 16 P CB -0.002 31.726 31.700 0.046 0.000 0.786 17 I N -1.006 119.486 120.570 -0.130 0.000 2.202 17 I HA -0.221 4.395 4.170 0.743 0.000 0.242 17 I C 2.533 178.462 176.117 -0.313 0.000 1.091 17 I CA 1.407 62.562 61.300 -0.242 0.000 1.368 17 I CB -0.444 37.382 38.000 -0.289 0.000 1.058 17 I HN -0.156 nan 8.210 nan 0.000 0.410 18 R N 0.653 120.997 120.500 -0.260 0.000 2.091 18 R HA -0.150 4.636 4.340 0.743 0.000 0.238 18 R C 2.336 178.420 176.300 -0.359 0.000 1.136 18 R CA 1.340 57.269 56.100 -0.285 0.000 0.959 18 R CB -0.562 29.729 30.300 -0.015 0.000 0.856 18 R HN 0.333 nan 8.270 nan 0.000 0.437 19 L N -0.358 120.710 121.223 -0.257 0.000 2.046 19 L HA -0.195 4.591 4.340 0.743 0.000 0.208 19 L C 2.362 178.864 176.870 -0.614 0.000 1.077 19 L CA 1.349 56.014 54.840 -0.292 0.000 0.747 19 L CB -0.491 41.600 42.059 0.053 0.000 0.896 19 L HN 0.130 nan 8.230 nan 0.000 0.432 20 F N 0.580 119.996 119.950 -0.889 0.000 2.069 20 F HA -0.270 4.708 4.527 0.751 0.000 0.298 20 F C 2.253 177.612 175.800 -0.735 0.000 1.113 20 F CA 1.606 58.927 58.000 -1.132 0.000 1.214 20 F CB -0.046 38.581 39.000 -0.621 0.000 0.978 20 F HN -0.126 nan 8.300 nan 0.000 0.474 21 L N -0.547 120.518 121.223 -0.264 0.000 2.046 21 L HA -0.222 4.563 4.340 0.743 0.000 0.208 21 L C 2.339 179.050 176.870 -0.265 0.000 1.077 21 L CA 0.964 55.605 54.840 -0.332 0.000 0.747 21 L CB -0.856 40.793 42.059 -0.683 0.000 0.896 21 L HN 0.047 nan 8.230 nan 0.000 0.432 22 V N -0.181 119.573 119.914 -0.267 0.000 2.295 22 V HA -0.307 4.259 4.120 0.743 0.000 0.246 22 V C 2.110 178.074 176.094 -0.216 0.000 1.049 22 V CA 2.175 64.351 62.300 -0.206 0.000 1.024 22 V CB -0.428 31.162 31.823 -0.387 0.000 0.648 22 V HN 0.448 nan 8.190 nan 0.000 0.447 23 D N -0.894 119.321 120.400 -0.309 0.000 2.224 23 D HA -0.119 4.967 4.640 0.743 0.000 0.205 23 D C 2.065 178.224 176.300 -0.236 0.000 0.965 23 D CA 0.659 54.527 54.000 -0.220 0.000 0.852 23 D CB 0.038 40.750 40.800 -0.146 0.000 0.947 23 D HN 0.289 nan 8.370 nan 0.000 0.494 24 Q N 0.191 119.772 119.800 -0.366 0.000 2.320 24 Q HA 0.040 4.825 4.340 0.743 0.000 0.201 24 Q C -0.056 175.807 176.000 -0.228 0.000 0.910 24 Q CA 0.240 55.837 55.803 -0.343 0.000 0.946 24 Q CB 0.357 28.748 28.738 -0.577 0.000 1.062 24 Q HN 0.238 nan 8.270 nan 0.000 0.503 25 D N 0.404 120.704 120.400 -0.168 0.000 2.708 25 D HA -0.196 4.889 4.640 0.743 0.000 0.236 25 D C -1.011 175.247 176.300 -0.071 0.000 1.146 25 D CA 0.370 54.319 54.000 -0.085 0.000 0.662 25 D CB -1.266 39.505 40.800 -0.049 0.000 1.059 25 D HN 0.314 nan 8.370 nan 0.000 0.428 26 I N 1.126 121.620 120.570 -0.127 0.000 2.304 26 I HA 0.125 4.741 4.170 0.743 0.000 0.291 26 I C 0.839 177.004 176.117 0.080 0.000 1.018 26 I CA -0.804 60.431 61.300 -0.107 0.000 1.260 26 I CB 0.982 38.734 38.000 -0.412 0.000 1.390 26 I HN -0.259 nan 8.210 nan 0.000 0.475 27 K N 7.156 127.648 120.400 0.153 0.000 2.298 27 K HA 0.454 5.219 4.320 0.743 0.000 0.280 27 K C -0.596 176.212 176.600 0.347 0.000 1.032 27 K CA -0.076 56.326 56.287 0.191 0.000 0.958 27 K CB 0.761 33.332 32.500 0.119 0.000 0.978 27 K HN 0.504 nan 8.250 nan 0.000 0.472 28 F N -0.951 119.039 119.950 0.067 0.000 2.668 28 F HA 0.523 5.488 4.527 0.731 0.000 0.309 28 F C -0.743 175.112 175.800 0.091 0.000 1.117 28 F CA -1.516 56.554 58.000 0.117 0.000 0.951 28 F CB 0.571 39.615 39.000 0.074 0.000 1.323 28 F HN 0.260 nan 8.300 nan 0.000 0.451 29 I N 2.304 122.953 120.570 0.131 0.000 2.379 29 I HA 0.144 4.760 4.170 0.743 0.000 0.290 29 I C -0.420 175.755 176.117 0.095 0.000 1.063 29 I CA 0.048 61.359 61.300 0.019 0.000 1.351 29 I CB 0.414 38.465 38.000 0.086 0.000 1.410 29 I HN 0.503 nan 8.210 nan 0.000 0.505 30 D N 6.106 126.442 120.400 -0.107 0.000 2.468 30 D HA 0.038 5.124 4.640 0.743 0.000 0.218 30 D C -0.383 175.985 176.300 0.113 0.000 1.155 30 D CA -0.255 53.798 54.000 0.089 0.000 0.924 30 D CB 0.270 41.046 40.800 -0.039 0.000 1.029 30 D HN 0.331 nan 8.370 nan 0.000 0.515 31 D N 2.856 123.355 120.400 0.165 0.000 2.468 31 D HA 0.114 5.199 4.640 0.743 0.000 0.218 31 D C -0.437 175.923 176.300 0.100 0.000 1.155 31 D CA -0.438 53.636 54.000 0.123 0.000 0.924 31 D CB 0.083 40.973 40.800 0.151 0.000 1.029 31 D HN 0.198 nan 8.370 nan 0.000 0.515 32 R N 3.872 124.419 120.500 0.078 0.000 2.229 32 R HA 0.363 5.148 4.340 0.743 0.000 0.328 32 R C -0.182 176.133 176.300 0.026 0.000 1.009 32 R CA -0.797 55.336 56.100 0.055 0.000 0.864 32 R CB 1.262 31.610 30.300 0.080 0.000 1.085 32 R HN 0.362 nan 8.270 nan 0.000 0.453 33 I N 2.638 123.184 120.570 -0.040 0.000 2.353 33 I HA 0.251 4.867 4.170 0.743 0.000 0.293 33 I C 0.865 177.035 176.117 0.088 0.000 0.992 33 I CA -0.833 60.459 61.300 -0.015 0.000 1.268 33 I CB 1.137 39.036 38.000 -0.169 0.000 1.387 33 I HN 0.672 nan 8.210 nan 0.000 0.478 34 A N 5.666 128.558 122.820 0.120 0.000 2.407 34 A HA 0.158 4.924 4.320 0.743 0.000 0.248 34 A C 1.467 179.184 177.584 0.221 0.000 1.082 34 A CA -0.299 51.825 52.037 0.144 0.000 0.785 34 A CB 0.239 19.296 19.000 0.095 0.000 1.020 34 A HN 0.854 nan 8.150 nan 0.000 0.489 35 K N 0.526 121.034 120.400 0.180 0.000 2.074 35 K HA -0.211 4.555 4.320 0.743 0.000 0.209 35 K C 0.672 177.384 176.600 0.186 0.000 1.048 35 K CA 2.429 58.807 56.287 0.150 0.000 0.926 35 K CB -0.102 32.386 32.500 -0.020 0.000 0.713 35 K HN 0.748 nan 8.250 nan 0.000 0.444 36 D N 0.438 120.914 120.400 0.128 0.000 2.312 36 D HA -0.082 5.003 4.640 0.743 0.000 0.211 36 D C 0.754 177.133 176.300 0.132 0.000 0.964 36 D CA 0.800 54.866 54.000 0.110 0.000 0.877 36 D CB 0.005 40.846 40.800 0.069 0.000 0.924 36 D HN 0.283 nan 8.370 nan 0.000 0.515 37 D N -0.997 119.503 120.400 0.167 0.000 2.350 37 D HA -0.008 5.077 4.640 0.743 0.000 0.213 37 D C 1.435 177.863 176.300 0.214 0.000 1.031 37 D CA -0.071 54.022 54.000 0.154 0.000 0.861 37 D CB -0.109 40.771 40.800 0.134 0.000 0.926 37 D HN 0.245 nan 8.370 nan 0.000 0.520 38 F N 1.642 121.670 119.950 0.130 0.000 2.234 38 F HA -0.196 4.742 4.527 0.685 0.000 0.296 38 F C 2.424 178.305 175.800 0.136 0.000 1.089 38 F CA 1.155 59.242 58.000 0.145 0.000 1.343 38 F CB 0.167 39.321 39.000 0.257 0.000 1.040 38 F HN -0.074 nan 8.300 nan 0.000 0.498 39 S N -0.120 115.575 115.700 -0.008 0.000 2.383 39 S HA -0.257 4.659 4.470 0.743 0.000 0.229 39 S C 2.103 176.619 174.600 -0.139 0.000 1.030 39 S CA 1.417 59.548 58.200 -0.115 0.000 1.002 39 S CB -1.285 61.915 63.200 -0.000 0.000 0.829 39 S HN 0.536 nan 8.310 nan 0.000 0.467 40 S N 2.623 118.282 115.700 -0.068 0.000 2.423 40 S HA 0.043 4.959 4.470 0.743 0.000 0.231 40 S C 1.839 176.399 174.600 -0.067 0.000 1.014 40 S CA 0.778 58.950 58.200 -0.047 0.000 0.965 40 S CB -0.944 62.254 63.200 -0.003 0.000 0.785 40 S HN 0.909 nan 8.310 nan 0.000 0.495 41 I N -2.081 118.432 120.570 -0.095 0.000 4.018 41 I HA 0.408 5.024 4.170 0.743 0.000 0.337 41 I C 1.917 177.988 176.117 -0.077 0.000 1.327 41 I CA -0.283 60.998 61.300 -0.031 0.000 1.100 41 I CB -0.025 38.074 38.000 0.165 0.000 1.025 41 I HN 0.079 nan 8.210 nan 0.000 0.396 42 K N 2.519 122.689 120.400 -0.383 0.000 2.074 42 K HA -0.213 4.553 4.320 0.743 0.000 0.209 42 K C 2.144 178.736 176.600 -0.013 0.000 1.048 42 K CA 2.311 58.326 56.287 -0.453 0.000 0.926 42 K CB -0.119 32.016 32.500 -0.607 0.000 0.713 42 K HN 0.567 nan 8.250 nan 0.000 0.444 43 S N 0.059 115.716 115.700 -0.073 0.000 2.507 43 S HA -0.105 4.810 4.470 0.743 0.000 0.235 43 S C 1.551 176.085 174.600 -0.110 0.000 0.988 43 S CA 0.656 58.824 58.200 -0.054 0.000 0.944 43 S CB -0.090 63.073 63.200 -0.063 0.000 0.762 43 S HN 0.428 nan 8.310 nan 0.000 0.526 44 Q N -0.172 119.491 119.800 -0.229 0.000 2.435 44 Q HA 0.203 4.989 4.340 0.743 0.000 0.207 44 Q C -0.709 174.893 176.000 -0.664 0.000 0.956 44 Q CA 0.441 55.962 55.803 -0.471 0.000 0.917 44 Q CB -0.018 28.324 28.738 -0.661 0.000 0.997 44 Q HN 0.643 nan 8.270 nan 0.000 0.497 45 F N -0.374 119.579 119.950 0.006 0.000 2.450 45 F HA 0.191 4.467 4.527 -0.418 0.000 0.332 45 F C 1.062 176.820 175.800 -0.070 0.000 1.093 45 F CA -0.901 57.101 58.000 0.004 0.000 1.003 45 F CB 1.456 40.524 39.000 0.113 0.000 1.151 45 F HN -0.250 nan 8.300 nan 0.000 0.474 46 Q N 1.265 121.037 119.800 -0.047 0.000 2.226 46 Q HA -0.054 4.731 4.340 0.743 0.000 0.204 46 Q C 0.573 176.240 176.000 -0.555 0.000 0.975 46 Q CA 1.613 57.196 55.803 -0.366 0.000 0.866 46 Q CB -0.108 28.287 28.738 -0.572 0.000 0.915 46 Q HN 0.666 nan 8.270 nan 0.000 0.440 47 F N -1.689 118.341 119.950 0.134 0.000 2.698 47 F HA 0.384 5.356 4.527 0.741 0.000 0.304 47 F C 1.113 177.009 175.800 0.160 0.000 1.108 47 F CA -0.081 57.988 58.000 0.116 0.000 1.263 47 F CB 0.919 39.971 39.000 0.086 0.000 1.013 47 F HN 0.047 nan 8.300 nan 0.000 0.532 48 G N 0.805 109.793 108.800 0.314 0.000 2.179 48 G HA2 -0.250 4.155 3.960 0.743 0.000 0.257 48 G HA3 -0.250 4.155 3.960 0.743 0.000 0.257 48 G C -0.022 175.171 174.900 0.488 0.000 1.010 48 G CA 0.098 45.406 45.100 0.346 0.000 0.736 48 G HN 0.426 nan 8.290 nan 0.000 0.513 49 Q N -1.456 118.595 119.800 0.419 0.000 2.544 49 Q HA 0.773 5.559 4.340 0.743 0.000 0.291 49 Q C -0.313 175.680 176.000 -0.012 0.000 1.068 49 Q CA -0.984 54.971 55.803 0.254 0.000 0.785 49 Q CB 1.990 30.849 28.738 0.202 0.000 1.481 49 Q HN 0.244 nan 8.270 nan 0.000 0.430 50 L N 1.444 122.564 121.223 -0.172 0.000 2.319 50 L HA 0.641 5.427 4.340 0.743 0.000 0.267 50 L C -2.202 174.740 176.870 0.119 0.000 1.011 50 L CA -2.041 52.676 54.840 -0.204 0.000 0.818 50 L CB 1.554 43.288 42.059 -0.542 0.000 1.316 50 L HN 0.425 nan 8.230 nan 0.000 0.432 51 P HA 0.135 nan 4.420 nan 0.000 0.276 51 P C -1.310 175.937 177.300 -0.088 0.000 1.252 51 P CA -0.470 62.615 63.100 -0.026 0.000 0.802 51 P CB 1.656 33.223 31.700 -0.221 0.000 1.035 52 C N 2.648 121.891 119.300 -0.096 0.000 2.481 52 C HA 0.590 5.495 4.460 0.743 0.000 0.324 52 C C -0.846 174.082 174.990 -0.103 0.000 1.170 52 C CA -0.639 58.317 59.018 -0.103 0.000 1.361 52 C CB -0.046 27.665 27.740 -0.049 0.000 1.977 52 C HN 0.569 nan 8.230 nan 0.000 0.459 53 L N 6.660 127.809 121.223 -0.123 0.000 2.280 53 L HA 0.572 5.357 4.340 0.743 0.000 0.287 53 L C -1.159 175.668 176.870 -0.072 0.000 1.023 53 L CA 0.034 54.861 54.840 -0.023 0.000 0.819 53 L CB 0.614 42.679 42.059 0.010 0.000 1.212 53 L HN 0.709 nan 8.230 nan 0.000 0.420 54 Y N 3.473 123.853 120.300 0.134 0.000 2.383 54 Y HA 0.339 5.618 4.550 1.214 0.000 0.344 54 Y C 0.067 176.030 175.900 0.104 0.000 0.986 54 Y CA -0.384 57.774 58.100 0.096 0.000 1.175 54 Y CB 0.738 39.251 38.460 0.087 0.000 1.152 54 Y HN 0.510 nan 8.280 nan 0.000 0.511 55 D N 3.387 123.890 120.400 0.171 0.000 2.464 55 D HA 0.368 5.454 4.640 0.743 0.000 0.243 55 D C 0.796 177.081 176.300 -0.025 0.000 1.104 55 D CA 0.583 54.622 54.000 0.065 0.000 0.883 55 D CB 0.562 41.490 40.800 0.213 0.000 1.050 55 D HN 0.794 nan 8.370 nan 0.000 0.524 56 G N 4.832 113.569 108.800 -0.105 0.000 2.622 56 G HA2 -0.352 4.054 3.960 0.743 0.000 0.307 56 G HA3 -0.352 4.054 3.960 0.743 0.000 0.307 56 G C 0.709 175.614 174.900 0.008 0.000 1.226 56 G CA 0.488 45.552 45.100 -0.061 0.000 0.997 56 G HN 0.551 nan 8.290 nan 0.000 0.551 57 D N 1.586 121.989 120.400 0.005 0.000 2.349 57 D HA 0.104 5.190 4.640 0.743 0.000 0.224 57 D C 1.262 177.582 176.300 0.033 0.000 1.029 57 D CA 0.629 54.641 54.000 0.020 0.000 0.879 57 D CB 0.288 41.089 40.800 0.001 0.000 0.906 57 D HN 0.484 nan 8.370 nan 0.000 0.528 58 Q N 1.048 120.864 119.800 0.028 0.000 2.257 58 Q HA 0.207 4.993 4.340 0.743 0.000 0.255 58 Q C -0.648 175.355 176.000 0.005 0.000 0.920 58 Q CA -0.403 55.395 55.803 -0.007 0.000 0.927 58 Q CB 1.284 29.990 28.738 -0.053 0.000 1.229 58 Q HN -0.028 nan 8.270 nan 0.000 0.433 59 Q N 4.840 124.616 119.800 -0.041 0.000 2.368 59 Q HA 0.417 5.202 4.340 0.743 0.000 0.263 59 Q C -1.443 174.462 176.000 -0.159 0.000 1.009 59 Q CA -0.398 55.322 55.803 -0.138 0.000 0.818 59 Q CB 0.778 29.452 28.738 -0.105 0.000 1.239 59 Q HN 0.646 nan 8.270 nan 0.000 0.464 60 I N 5.463 125.922 120.570 -0.185 0.000 2.420 60 I HA 0.282 4.898 4.170 0.743 0.000 0.282 60 I C 0.186 176.248 176.117 -0.091 0.000 1.019 60 I CA -0.928 60.292 61.300 -0.132 0.000 1.130 60 I CB 1.375 39.274 38.000 -0.168 0.000 1.262 60 I HN 0.407 nan 8.210 nan 0.000 0.454 61 V N 3.171 123.075 119.914 -0.017 0.000 3.369 61 V HA 0.592 5.157 4.120 0.743 0.000 0.309 61 V C -0.263 175.872 176.094 0.069 0.000 1.069 61 V CA -0.521 61.809 62.300 0.051 0.000 1.042 61 V CB 1.315 33.232 31.823 0.156 0.000 1.192 61 V HN 0.821 nan 8.190 nan 0.000 0.447 62 Q N 0.335 120.182 119.800 0.079 0.000 2.476 62 Q HA -0.133 4.652 4.340 0.743 0.000 0.256 62 Q C 1.126 177.112 176.000 -0.023 0.000 1.269 62 Q CA 0.791 56.619 55.803 0.042 0.000 0.627 62 Q CB -1.514 27.262 28.738 0.063 0.000 0.751 62 Q HN 1.537 nan 8.270 nan 0.000 0.317 63 S N 0.740 116.409 115.700 -0.051 0.000 2.387 63 S HA -0.189 4.727 4.470 0.743 0.000 0.230 63 S C 1.660 176.210 174.600 -0.084 0.000 1.035 63 S CA 1.717 59.860 58.200 -0.096 0.000 1.014 63 S CB -0.205 62.920 63.200 -0.124 0.000 0.836 63 S HN 0.814 nan 8.310 nan 0.000 0.466 64 G N 1.290 110.059 108.800 -0.050 0.000 2.408 64 G HA2 0.148 4.553 3.960 0.743 0.000 0.217 64 G HA3 0.148 4.553 3.960 0.743 0.000 0.217 64 G C 1.670 176.528 174.900 -0.069 0.000 1.150 64 G CA 0.763 45.839 45.100 -0.040 0.000 0.776 64 G HN 0.807 nan 8.290 nan 0.000 0.542 65 A N 0.637 123.426 122.820 -0.051 0.000 1.930 65 A HA 0.123 4.889 4.320 0.743 0.000 0.217 65 A C 2.374 179.918 177.584 -0.066 0.000 1.175 65 A CA 1.059 53.067 52.037 -0.049 0.000 0.627 65 A CB -0.301 18.688 19.000 -0.017 0.000 0.815 65 A HN 0.362 nan 8.150 nan 0.000 0.443 66 I N -0.932 119.588 120.570 -0.082 0.000 2.179 66 I HA -0.236 4.380 4.170 0.743 0.000 0.242 66 I C 2.417 178.431 176.117 -0.171 0.000 1.088 66 I CA 1.245 62.490 61.300 -0.092 0.000 1.357 66 I CB -0.239 37.689 38.000 -0.120 0.000 1.051 66 I HN 0.364 nan 8.210 nan 0.000 0.409 67 L N 0.738 121.818 121.223 -0.239 0.000 2.093 67 L HA -0.140 4.646 4.340 0.743 0.000 0.208 67 L C 2.570 179.121 176.870 -0.532 0.000 1.085 67 L CA 1.730 56.340 54.840 -0.384 0.000 0.755 67 L CB -0.565 41.358 42.059 -0.226 0.000 0.904 67 L HN 0.056 nan 8.230 nan 0.000 0.435 68 R N -1.627 118.601 120.500 -0.454 0.000 2.115 68 R HA -0.176 4.609 4.340 0.743 0.000 0.230 68 R C 2.334 178.468 176.300 -0.278 0.000 1.111 68 R CA 1.247 57.039 56.100 -0.513 0.000 0.976 68 R CB -0.624 29.496 30.300 -0.301 0.000 0.870 68 R HN 0.602 nan 8.270 nan 0.000 0.445 69 H N 1.098 120.021 119.070 -0.245 0.000 2.321 69 H HA -0.086 4.918 4.556 0.748 0.000 0.300 69 H C 2.015 177.257 175.328 -0.144 0.000 1.087 69 H CA 1.480 57.438 56.048 -0.150 0.000 1.319 69 H CB 0.007 29.706 29.762 -0.105 0.000 1.379 69 H HN 0.136 nan 8.280 nan 0.000 0.501 70 L N 0.602 121.557 121.223 -0.447 0.000 2.042 70 L HA -0.182 4.604 4.340 0.743 0.000 0.210 70 L C 3.176 179.898 176.870 -0.247 0.000 1.076 70 L CA 1.073 55.612 54.840 -0.501 0.000 0.749 70 L CB -0.578 40.898 42.059 -0.971 0.000 0.893 70 L HN 0.348 nan 8.230 nan 0.000 0.432 71 A N 0.006 122.653 122.820 -0.289 0.000 1.902 71 A HA -0.211 4.555 4.320 0.743 0.000 0.217 71 A C 2.386 180.029 177.584 0.099 0.000 1.181 71 A CA 1.525 53.614 52.037 0.086 0.000 0.623 71 A CB -0.446 18.510 19.000 -0.074 0.000 0.818 71 A HN 0.323 nan 8.150 nan 0.000 0.443 72 R N -0.676 119.799 120.500 -0.042 0.000 2.066 72 R HA -0.106 4.679 4.340 0.743 0.000 0.232 72 R C 2.378 178.646 176.300 -0.054 0.000 1.131 72 R CA 1.628 57.714 56.100 -0.023 0.000 0.955 72 R CB -0.289 29.987 30.300 -0.040 0.000 0.851 72 R HN 0.555 nan 8.270 nan 0.000 0.432 73 K N -0.182 120.123 120.400 -0.157 0.000 2.147 73 K HA -0.150 4.615 4.320 0.743 0.000 0.205 73 K C 0.658 177.023 176.600 -0.392 0.000 1.049 73 K CA 1.389 57.502 56.287 -0.290 0.000 0.936 73 K CB 0.141 32.389 32.500 -0.421 0.000 0.722 73 K HN 0.197 nan 8.250 nan 0.000 0.446 74 Y N 0.120 120.452 120.300 0.053 0.000 2.636 74 Y HA 0.197 5.190 4.550 0.738 0.000 0.260 74 Y C -0.032 175.928 175.900 0.100 0.000 1.177 74 Y CA -0.322 57.841 58.100 0.105 0.000 1.209 74 Y CB 0.160 38.739 38.460 0.197 0.000 1.166 74 Y HN 0.158 nan 8.280 nan 0.000 0.531 75 N N 0.770 119.566 118.700 0.160 0.000 2.758 75 N HA -0.217 4.969 4.740 0.743 0.000 0.248 75 N C -0.703 174.903 175.510 0.159 0.000 1.076 75 N CA 0.049 53.174 53.050 0.124 0.000 0.696 75 N CB -0.851 37.682 38.487 0.078 0.000 0.979 75 N HN 0.255 nan 8.380 nan 0.000 0.550 76 L N 0.826 122.196 121.223 0.245 0.000 3.154 76 L HA 0.280 5.066 4.340 0.743 0.000 0.266 76 L C 1.019 178.100 176.870 0.352 0.000 1.300 76 L CA 0.173 55.178 54.840 0.274 0.000 1.028 76 L CB 0.101 42.378 42.059 0.363 0.000 1.412 76 L HN 0.266 nan 8.230 nan 0.000 0.564 77 N N 0.023 118.881 118.700 0.263 0.000 2.282 77 N HA 0.282 5.467 4.740 0.743 0.000 0.240 77 N C 0.426 176.053 175.510 0.194 0.000 1.182 77 N CA 0.534 53.760 53.050 0.292 0.000 0.874 77 N CB 0.670 39.277 38.487 0.200 0.000 1.126 77 N HN 0.349 nan 8.380 nan 0.000 0.516 78 G N 1.031 109.914 108.800 0.138 0.000 2.781 78 G HA2 -0.183 4.223 3.960 0.743 0.000 0.683 78 G HA3 -0.183 4.223 3.960 0.743 0.000 0.683 78 G C -0.047 174.898 174.900 0.076 0.000 1.390 78 G CA -0.536 44.621 45.100 0.095 0.000 0.850 78 G HN 0.302 nan 8.290 nan 0.000 0.557 79 E N 0.504 120.737 120.200 0.055 0.000 2.489 79 E HA 0.104 4.900 4.350 0.743 0.000 0.204 79 E C 1.231 177.853 176.600 0.038 0.000 1.006 79 E CA 0.986 57.411 56.400 0.042 0.000 0.936 79 E CB 0.290 30.006 29.700 0.028 0.000 1.002 79 E HN 0.788 nan 8.360 nan 0.000 0.488 80 N N -0.788 117.939 118.700 0.044 0.000 3.020 80 N HA 0.057 5.243 4.740 0.743 0.000 0.248 80 N C 0.485 176.025 175.510 0.051 0.000 1.480 80 N CA -0.403 52.671 53.050 0.039 0.000 0.874 80 N CB 1.481 39.984 38.487 0.026 0.000 1.433 80 N HN -0.314 nan 8.380 nan 0.000 0.530 81 E N 0.816 121.044 120.200 0.046 0.000 2.085 81 E HA -0.072 4.724 4.350 0.743 0.000 0.194 81 E C 1.698 178.338 176.600 0.066 0.000 0.994 81 E CA 1.942 58.375 56.400 0.054 0.000 0.801 81 E CB -0.119 29.607 29.700 0.043 0.000 0.743 81 E HN 0.618 nan 8.360 nan 0.000 0.453 82 M N -0.046 119.586 119.600 0.055 0.000 2.086 82 M HA -0.146 4.780 4.480 0.743 0.000 0.261 82 M C 2.212 178.570 176.300 0.097 0.000 1.067 82 M CA 1.780 57.117 55.300 0.061 0.000 1.116 82 M CB -0.348 32.267 32.600 0.024 0.000 1.348 82 M HN 0.148 nan 8.290 nan 0.000 0.407 83 E N -0.374 119.875 120.200 0.082 0.000 2.077 83 E HA -0.144 4.652 4.350 0.743 0.000 0.193 83 E C 1.966 178.659 176.600 0.155 0.000 0.989 83 E CA 1.695 58.164 56.400 0.115 0.000 0.800 83 E CB -0.171 29.572 29.700 0.072 0.000 0.746 83 E HN 0.481 nan 8.360 nan 0.000 0.452 84 T N 0.527 115.159 114.554 0.129 0.000 2.746 84 T HA -0.120 4.676 4.350 0.743 0.000 0.267 84 T C 2.023 176.814 174.700 0.152 0.000 1.039 84 T CA 1.615 63.803 62.100 0.145 0.000 1.142 84 T CB -0.335 68.607 68.868 0.123 0.000 0.866 84 T HN 0.161 nan 8.240 nan 0.000 0.444 85 T N 0.787 115.424 114.554 0.139 0.000 2.777 85 T HA -0.072 4.723 4.350 0.743 0.000 0.266 85 T C 1.585 176.378 174.700 0.155 0.000 1.040 85 T CA 1.087 63.267 62.100 0.132 0.000 1.141 85 T CB -0.480 68.457 68.868 0.114 0.000 0.868 85 T HN 0.513 nan 8.240 nan 0.000 0.444 86 Y N 2.449 122.785 120.300 0.060 0.000 2.145 86 Y HA -0.146 4.851 4.550 0.744 0.000 0.286 86 Y C 2.160 178.112 175.900 0.088 0.000 1.145 86 Y CA 1.433 59.576 58.100 0.071 0.000 1.148 86 Y CB -0.342 38.151 38.460 0.055 0.000 0.981 86 Y HN 0.308 nan 8.280 nan 0.000 0.507 87 I N -2.156 118.406 120.570 -0.013 0.000 2.493 87 I HA -0.153 4.462 4.170 0.743 0.000 0.254 87 I C 1.944 177.975 176.117 -0.144 0.000 1.160 87 I CA 1.792 62.965 61.300 -0.211 0.000 1.445 87 I CB -0.554 37.279 38.000 -0.277 0.000 1.086 87 I HN 0.181 nan 8.210 nan 0.000 0.433 88 D N 1.558 121.982 120.400 0.040 0.000 2.084 88 D HA -0.244 4.841 4.640 0.743 0.000 0.196 88 D C 2.259 178.602 176.300 0.073 0.000 0.985 88 D CA 1.789 55.876 54.000 0.144 0.000 0.826 88 D CB -0.164 40.736 40.800 0.166 0.000 0.978 88 D HN 0.422 nan 8.370 nan 0.000 0.456 89 M N -0.864 118.749 119.600 0.021 0.000 2.082 89 M HA -0.213 4.713 4.480 0.743 0.000 0.258 89 M C 2.174 178.448 176.300 -0.043 0.000 1.069 89 M CA 1.459 56.748 55.300 -0.020 0.000 1.102 89 M CB -0.380 32.200 32.600 -0.034 0.000 1.336 89 M HN 0.069 nan 8.290 nan 0.000 0.404 90 F N -0.126 119.663 119.950 -0.267 0.000 2.075 90 F HA -0.311 4.661 4.527 0.741 0.000 0.297 90 F C 2.686 178.444 175.800 -0.070 0.000 1.113 90 F CA 1.782 59.640 58.000 -0.235 0.000 1.218 90 F CB -0.451 38.276 39.000 -0.454 0.000 0.984 90 F HN 0.351 nan 8.300 nan 0.000 0.472 91 C N 0.766 120.184 119.300 0.196 0.000 2.425 91 C HA -0.141 4.765 4.460 0.743 0.000 0.277 91 C C 2.798 177.882 174.990 0.156 0.000 1.280 91 C CA 1.227 60.344 59.018 0.164 0.000 1.744 91 C CB -1.149 26.672 27.740 0.135 0.000 1.989 91 C HN 0.455 nan 8.230 nan 0.000 0.491 92 E N 0.187 120.459 120.200 0.120 0.000 2.153 92 E HA -0.093 4.703 4.350 0.743 0.000 0.194 92 E C 2.300 178.949 176.600 0.082 0.000 0.988 92 E CA 1.463 57.916 56.400 0.089 0.000 0.811 92 E CB -0.751 28.983 29.700 0.057 0.000 0.746 92 E HN 0.789 nan 8.360 nan 0.000 0.466 93 G N 1.001 109.840 108.800 0.065 0.000 2.408 93 G HA2 -0.190 4.216 3.960 0.743 0.000 0.217 93 G HA3 -0.190 4.216 3.960 0.743 0.000 0.217 93 G C 1.839 176.924 174.900 0.309 0.000 1.150 93 G CA 0.762 45.896 45.100 0.056 0.000 0.776 93 G HN 0.173 nan 8.290 nan 0.000 0.542 94 V N 0.799 120.916 119.914 0.339 0.000 2.343 94 V HA -0.203 4.362 4.120 0.743 0.000 0.247 94 V C 2.916 179.125 176.094 0.191 0.000 1.051 94 V CA 2.042 64.469 62.300 0.211 0.000 1.036 94 V CB -0.491 31.367 31.823 0.058 0.000 0.654 94 V HN 0.332 nan 8.190 nan 0.000 0.451 95 R N -0.131 120.467 120.500 0.163 0.000 2.096 95 R HA -0.156 4.629 4.340 0.743 0.000 0.235 95 R C 2.072 178.487 176.300 0.192 0.000 1.127 95 R CA 1.625 57.822 56.100 0.162 0.000 0.968 95 R CB -0.445 29.922 30.300 0.113 0.000 0.861 95 R HN 0.509 nan 8.270 nan 0.000 0.440 96 D N 0.797 121.291 120.400 0.156 0.000 2.117 96 D HA -0.143 4.942 4.640 0.743 0.000 0.197 96 D C 1.810 178.217 176.300 0.178 0.000 0.987 96 D CA 0.828 54.906 54.000 0.131 0.000 0.829 96 D CB -0.144 40.698 40.800 0.070 0.000 0.961 96 D HN 0.043 nan 8.370 nan 0.000 0.460 97 L N 0.288 121.647 121.223 0.227 0.000 2.083 97 L HA -0.153 4.632 4.340 0.743 0.000 0.209 97 L C 2.115 179.183 176.870 0.330 0.000 1.083 97 L CA 1.835 56.831 54.840 0.260 0.000 0.752 97 L CB -0.743 41.468 42.059 0.252 0.000 0.899 97 L HN 0.054 nan 8.230 nan 0.000 0.433 98 H N -1.584 117.622 119.070 0.226 0.000 2.421 98 H HA -0.100 4.902 4.556 0.743 0.000 0.298 98 H C 2.096 177.585 175.328 0.269 0.000 1.087 98 H CA 1.804 58.005 56.048 0.255 0.000 1.330 98 H CB -0.039 29.821 29.762 0.164 0.000 1.388 98 H HN 0.204 nan 8.280 nan 0.000 0.526 99 V N 0.621 120.667 119.914 0.219 0.000 2.295 99 V HA -0.260 4.306 4.120 0.743 0.000 0.246 99 V C 2.215 178.372 176.094 0.104 0.000 1.049 99 V CA 2.190 64.572 62.300 0.136 0.000 1.024 99 V CB -0.335 31.561 31.823 0.121 0.000 0.648 99 V HN 0.441 nan 8.190 nan 0.000 0.447 100 K N -0.855 119.642 120.400 0.163 0.000 2.057 100 K HA -0.222 4.544 4.320 0.743 0.000 0.207 100 K C 2.204 178.841 176.600 0.061 0.000 1.049 100 K CA 2.021 58.417 56.287 0.182 0.000 0.931 100 K CB -0.446 32.256 32.500 0.336 0.000 0.714 100 K HN 0.565 nan 8.250 nan 0.000 0.440 101 Y N 2.354 122.640 120.300 -0.025 0.000 2.128 101 Y HA -0.285 4.710 4.550 0.740 0.000 0.284 101 Y C 2.507 178.223 175.900 -0.308 0.000 1.154 101 Y CA 2.268 60.207 58.100 -0.269 0.000 1.149 101 Y CB -0.639 37.752 38.460 -0.115 0.000 0.976 101 Y HN 0.173 nan 8.280 nan 0.000 0.505 102 T N -1.480 112.947 114.554 -0.212 0.000 2.904 102 T HA -0.158 4.638 4.350 0.743 0.000 0.267 102 T C 1.997 176.668 174.700 -0.049 0.000 1.059 102 T CA 1.245 63.260 62.100 -0.141 0.000 1.137 102 T CB -0.503 68.403 68.868 0.063 0.000 0.879 102 T HN 0.429 nan 8.240 nan 0.000 0.467 103 R N 0.249 120.709 120.500 -0.067 0.000 2.081 103 R HA 0.003 4.789 4.340 0.743 0.000 0.235 103 R C 2.614 178.851 176.300 -0.104 0.000 1.131 103 R CA 1.410 57.487 56.100 -0.038 0.000 0.960 103 R CB -0.385 29.904 30.300 -0.019 0.000 0.856 103 R HN 0.355 nan 8.270 nan 0.000 0.436 104 M N 0.633 120.087 119.600 -0.243 0.000 2.132 104 M HA -0.139 4.786 4.480 0.743 0.000 0.263 104 M C 1.796 177.941 176.300 -0.259 0.000 1.065 104 M CA 1.598 56.724 55.300 -0.291 0.000 1.122 104 M CB -0.303 31.980 32.600 -0.528 0.000 1.365 104 M HN 0.222 nan 8.290 nan 0.000 0.411 105 I N -0.064 120.255 120.570 -0.418 0.000 2.179 105 I HA -0.299 4.317 4.170 0.743 0.000 0.242 105 I C 2.163 178.062 176.117 -0.364 0.000 1.088 105 I CA 1.708 62.743 61.300 -0.442 0.000 1.357 105 I CB -1.568 35.921 38.000 -0.852 0.000 1.051 105 I HN 0.300 nan 8.210 nan 0.000 0.409 106 Y N -0.917 119.280 120.300 -0.171 0.000 2.476 106 Y HA 0.036 5.032 4.550 0.744 0.000 0.283 106 Y C 2.336 178.185 175.900 -0.084 0.000 1.109 106 Y CA 0.480 58.506 58.100 -0.124 0.000 1.246 106 Y CB 0.085 38.475 38.460 -0.117 0.000 1.068 106 Y HN 0.012 nan 8.280 nan 0.000 0.552 107 M N -1.695 117.940 119.600 0.058 0.000 2.491 107 M HA 0.394 5.319 4.480 0.743 0.000 0.259 107 M C 0.714 177.020 176.300 0.009 0.000 1.163 107 M CA 0.441 55.759 55.300 0.030 0.000 1.109 107 M CB 0.145 32.755 32.600 0.018 0.000 1.353 107 M HN 0.074 nan 8.290 nan 0.000 0.500 108 A N -1.153 121.665 122.820 -0.003 0.000 3.066 108 A HA 0.236 5.002 4.320 0.743 0.000 0.194 108 A C 0.544 178.122 177.584 -0.010 0.000 0.972 108 A CA -0.475 51.558 52.037 -0.008 0.000 1.183 108 A CB -0.818 18.169 19.000 -0.023 0.000 1.269 108 A HN 0.277 nan 8.150 nan 0.000 0.567 109 Y N 1.089 121.315 120.300 -0.122 0.000 2.145 109 Y HA -0.195 4.801 4.550 0.743 0.000 0.286 109 Y C 1.903 177.750 175.900 -0.089 0.000 1.145 109 Y CA 2.830 60.845 58.100 -0.143 0.000 1.148 109 Y CB 0.236 38.594 38.460 -0.171 0.000 0.981 109 Y HN 0.491 nan 8.280 nan 0.000 0.507 110 E N -0.971 119.265 120.200 0.059 0.000 2.150 110 E HA -0.122 4.674 4.350 0.743 0.000 0.193 110 E C 2.187 178.745 176.600 -0.071 0.000 0.985 110 E CA 1.883 58.283 56.400 0.000 0.000 0.814 110 E CB -0.333 29.400 29.700 0.054 0.000 0.752 110 E HN 0.645 nan 8.360 nan 0.000 0.466 111 T N -3.038 111.481 114.554 -0.058 0.000 3.023 111 T HA 0.171 4.967 4.350 0.743 0.000 0.249 111 T C 1.554 176.217 174.700 -0.061 0.000 1.050 111 T CA 0.175 62.245 62.100 -0.049 0.000 1.088 111 T CB 0.153 69.007 68.868 -0.023 0.000 0.946 111 T HN -0.017 nan 8.240 nan 0.000 0.480 112 E N 0.366 120.514 120.200 -0.087 0.000 2.473 112 E HA 0.214 5.010 4.350 0.743 0.000 0.204 112 E C 1.921 178.472 176.600 -0.081 0.000 0.994 112 E CA -0.234 56.129 56.400 -0.061 0.000 0.945 112 E CB 0.284 29.955 29.700 -0.048 0.000 0.990 112 E HN 0.436 nan 8.360 nan 0.000 0.493 113 K N 1.471 121.743 120.400 -0.213 0.000 2.009 113 K HA -0.235 4.530 4.320 0.743 0.000 0.210 113 K C 1.573 178.145 176.600 -0.047 0.000 1.049 113 K CA 2.045 58.186 56.287 -0.243 0.000 0.929 113 K CB 0.022 32.172 32.500 -0.583 0.000 0.714 113 K HN -0.053 nan 8.250 nan 0.000 0.440 114 D N -0.168 120.194 120.400 -0.064 0.000 2.097 114 D HA -0.053 5.032 4.640 0.743 0.000 0.197 114 D C -1.026 175.290 176.300 0.027 0.000 0.984 114 D CA 0.836 54.829 54.000 -0.012 0.000 0.826 114 D CB -0.535 40.248 40.800 -0.028 0.000 0.973 114 D HN 0.210 nan 8.370 nan 0.000 0.460 115 P HA -0.144 nan 4.420 nan 0.000 0.218 115 P C 1.152 178.502 177.300 0.082 0.000 1.149 115 P CA 1.015 64.140 63.100 0.042 0.000 0.817 115 P CB -0.228 31.493 31.700 0.035 0.000 0.785 116 Y N 0.616 120.909 120.300 -0.012 0.000 2.114 116 Y HA -0.160 4.836 4.550 0.743 0.000 0.284 116 Y C 2.317 178.245 175.900 0.047 0.000 1.143 116 Y CA 1.494 59.605 58.100 0.019 0.000 1.135 116 Y CB -0.831 37.637 38.460 0.013 0.000 0.980 116 Y HN -0.255 nan 8.280 nan 0.000 0.499 117 I N 0.288 120.935 120.570 0.129 0.000 2.264 117 I HA -0.328 4.288 4.170 0.743 0.000 0.248 117 I C 2.098 178.215 176.117 -0.001 0.000 1.111 117 I CA 1.779 63.115 61.300 0.060 0.000 1.382 117 I CB -0.288 37.780 38.000 0.114 0.000 1.060 117 I HN 0.243 nan 8.210 nan 0.000 0.418 118 K N -0.539 119.864 120.400 0.005 0.000 2.211 118 K HA 0.093 4.859 4.320 0.743 0.000 0.201 118 K C 1.708 178.299 176.600 -0.015 0.000 1.052 118 K CA 0.933 57.221 56.287 0.001 0.000 0.973 118 K CB 0.262 32.766 32.500 0.006 0.000 0.766 118 K HN 0.088 nan 8.250 nan 0.000 0.466 119 S N -0.447 115.234 115.700 -0.031 0.000 2.687 119 S HA 0.297 5.213 4.470 0.743 0.000 0.247 119 S C 1.332 175.900 174.600 -0.055 0.000 1.050 119 S CA -0.291 57.892 58.200 -0.029 0.000 1.063 119 S CB 0.701 63.896 63.200 -0.008 0.000 1.039 119 S HN 0.098 nan 8.310 nan 0.000 0.580 120 I N 0.012 120.507 120.570 -0.124 0.000 3.570 120 I HA 0.137 4.752 4.170 0.743 0.000 0.270 120 I C 1.823 177.777 176.117 -0.272 0.000 1.162 120 I CA 0.227 61.423 61.300 -0.175 0.000 1.413 120 I CB -0.064 37.837 38.000 -0.163 0.000 1.437 120 I HN 0.167 nan 8.210 nan 0.000 0.457 121 L N 2.917 123.863 121.223 -0.462 0.000 2.017 121 L HA -0.042 4.744 4.340 0.743 0.000 0.208 121 L C -0.720 176.043 176.870 -0.178 0.000 1.073 121 L CA 2.531 57.121 54.840 -0.416 0.000 0.745 121 L CB -1.601 40.201 42.059 -0.428 0.000 0.894 121 L HN 0.023 nan 8.230 nan 0.000 0.432 122 P HA -0.105 nan 4.420 nan 0.000 0.215 122 P C 1.614 178.952 177.300 0.063 0.000 1.153 122 P CA 1.823 64.989 63.100 0.110 0.000 0.853 122 P CB -0.388 31.395 31.700 0.138 0.000 0.788 123 G N -0.180 108.613 108.800 -0.011 0.000 2.422 123 G HA2 -0.211 4.195 3.960 0.743 0.000 0.218 123 G HA3 -0.211 4.195 3.960 0.743 0.000 0.218 123 G C 1.467 176.305 174.900 -0.104 0.000 1.140 123 G CA 0.564 45.644 45.100 -0.033 0.000 0.775 123 G HN 0.194 nan 8.290 nan 0.000 0.545 124 E N 0.563 120.680 120.200 -0.137 0.000 2.072 124 E HA 0.013 4.808 4.350 0.743 0.000 0.190 124 E C 2.702 179.197 176.600 -0.175 0.000 0.982 124 E CA 0.299 56.600 56.400 -0.165 0.000 0.803 124 E CB -0.415 29.219 29.700 -0.110 0.000 0.755 124 E HN 0.432 nan 8.360 nan 0.000 0.453 125 L N 0.650 121.724 121.223 -0.248 0.000 2.083 125 L HA -0.142 4.644 4.340 0.743 0.000 0.209 125 L C 2.504 179.039 176.870 -0.558 0.000 1.083 125 L CA 1.116 55.679 54.840 -0.462 0.000 0.752 125 L CB -0.583 40.924 42.059 -0.920 0.000 0.899 125 L HN 0.056 nan 8.230 nan 0.000 0.433 126 A N 0.207 122.802 122.820 -0.375 0.000 1.972 126 A HA -0.220 4.546 4.320 0.743 0.000 0.219 126 A C 2.312 179.832 177.584 -0.108 0.000 1.169 126 A CA 1.657 53.660 52.037 -0.056 0.000 0.635 126 A CB -0.306 18.775 19.000 0.136 0.000 0.810 126 A HN 0.343 nan 8.150 nan 0.000 0.446 127 K N -1.219 119.045 120.400 -0.227 0.000 2.057 127 K HA -0.065 4.700 4.320 0.743 0.000 0.206 127 K C 1.580 177.950 176.600 -0.384 0.000 1.050 127 K CA 1.623 57.711 56.287 -0.332 0.000 0.935 127 K CB -0.347 31.860 32.500 -0.487 0.000 0.715 127 K HN 0.544 nan 8.250 nan 0.000 0.439 128 F N 1.145 120.929 119.950 -0.277 0.000 2.186 128 F HA -0.156 4.816 4.527 0.743 0.000 0.299 128 F C 2.506 178.225 175.800 -0.136 0.000 1.090 128 F CA 0.962 58.788 58.000 -0.291 0.000 1.307 128 F CB -0.108 38.724 39.000 -0.280 0.000 1.019 128 F HN 0.057 nan 8.300 nan 0.000 0.489 129 E N 1.113 121.344 120.200 0.052 0.000 2.085 129 E HA -0.244 4.551 4.350 0.743 0.000 0.194 129 E C 2.078 178.739 176.600 0.103 0.000 0.994 129 E CA 1.543 58.007 56.400 0.107 0.000 0.801 129 E CB -0.171 29.648 29.700 0.198 0.000 0.743 129 E HN 0.267 nan 8.360 nan 0.000 0.453 130 K N -0.533 119.898 120.400 0.051 0.000 2.057 130 K HA -0.130 4.635 4.320 0.743 0.000 0.206 130 K C 2.092 178.723 176.600 0.052 0.000 1.050 130 K CA 1.236 57.546 56.287 0.039 0.000 0.935 130 K CB -0.222 32.276 32.500 -0.002 0.000 0.715 130 K HN 0.210 nan 8.250 nan 0.000 0.439 131 L N 1.185 122.423 121.223 0.025 0.000 2.072 131 L HA -0.076 4.709 4.340 0.743 0.000 0.205 131 L C 2.044 179.088 176.870 0.290 0.000 1.079 131 L CA 1.195 56.090 54.840 0.091 0.000 0.752 131 L CB -0.590 41.393 42.059 -0.125 0.000 0.906 131 L HN 0.244 nan 8.230 nan 0.000 0.436 132 L N 0.235 121.648 121.223 0.316 0.000 2.079 132 L HA -0.140 4.645 4.340 0.743 0.000 0.210 132 L C 2.412 179.395 176.870 0.189 0.000 1.081 132 L CA 2.055 57.088 54.840 0.322 0.000 0.752 132 L CB -1.093 41.092 42.059 0.210 0.000 0.896 132 L HN 0.294 nan 8.230 nan 0.000 0.433 133 A N -1.501 121.403 122.820 0.140 0.000 2.178 133 A HA -0.170 4.596 4.320 0.743 0.000 0.218 133 A C 2.196 179.819 177.584 0.065 0.000 1.157 133 A CA 1.655 53.747 52.037 0.091 0.000 0.689 133 A CB -1.235 17.810 19.000 0.076 0.000 0.787 133 A HN 0.653 nan 8.150 nan 0.000 0.465 134 T N -2.831 111.771 114.554 0.079 0.000 3.085 134 T HA 0.123 4.919 4.350 0.743 0.000 0.263 134 T C 0.758 175.423 174.700 -0.059 0.000 1.127 134 T CA 0.261 62.367 62.100 0.009 0.000 1.103 134 T CB -0.140 68.728 68.868 0.001 0.000 0.921 134 T HN 0.441 nan 8.240 nan 0.000 0.510 135 R N -0.048 120.432 120.500 -0.033 0.000 2.532 135 R HA 0.530 5.315 4.340 0.743 0.000 0.297 135 R C 0.657 176.947 176.300 -0.016 0.000 0.984 135 R CA -0.344 55.716 56.100 -0.067 0.000 0.884 135 R CB 1.672 31.900 30.300 -0.121 0.000 1.182 135 R HN 0.230 nan 8.270 nan 0.000 0.442 136 G N 2.666 111.455 108.800 -0.019 0.000 2.225 136 G HA2 -0.353 4.052 3.960 0.743 0.000 0.267 136 G HA3 -0.353 4.052 3.960 0.743 0.000 0.267 136 G C 0.286 175.194 174.900 0.013 0.000 1.024 136 G CA 0.457 45.556 45.100 -0.002 0.000 0.784 136 G HN 0.868 nan 8.290 nan 0.000 0.507 137 N N -1.595 117.114 118.700 0.014 0.000 2.678 137 N HA -0.247 4.939 4.740 0.743 0.000 0.250 137 N C 1.783 177.322 175.510 0.048 0.000 1.136 137 N CA 2.629 55.696 53.050 0.028 0.000 0.757 137 N CB -1.266 37.235 38.487 0.024 0.000 1.135 137 N HN 2.230 nan 8.380 nan 0.000 0.565 138 G N -0.482 108.350 108.800 0.054 0.000 2.168 138 G HA2 -0.389 4.016 3.960 0.743 0.000 0.257 138 G HA3 -0.389 4.016 3.960 0.743 0.000 0.257 138 G C 0.820 175.772 174.900 0.086 0.000 0.997 138 G CA 0.829 45.975 45.100 0.076 0.000 0.708 138 G HN 0.605 nan 8.290 nan 0.000 0.520 139 R N -0.654 119.886 120.500 0.066 0.000 2.334 139 R HA 0.226 5.011 4.340 0.743 0.000 0.220 139 R C 1.423 177.760 176.300 0.062 0.000 0.917 139 R CA 0.512 56.652 56.100 0.066 0.000 1.073 139 R CB 0.113 30.439 30.300 0.043 0.000 1.056 139 R HN 0.396 nan 8.270 nan 0.000 0.506 140 N N -0.469 118.273 118.700 0.070 0.000 2.517 140 N HA 0.295 5.481 4.740 0.743 0.000 0.121 140 N C -0.480 175.104 175.510 0.124 0.000 1.776 140 N CA -0.108 52.975 53.050 0.056 0.000 1.255 140 N CB 0.274 38.769 38.487 0.013 0.000 0.954 140 N HN -0.154 nan 8.380 nan 0.000 0.414 141 L N 0.985 122.257 121.223 0.082 0.000 2.374 141 L HA 0.485 5.271 4.340 0.743 0.000 0.268 141 L C 1.579 178.458 176.870 0.015 0.000 1.026 141 L CA -0.737 54.181 54.840 0.129 0.000 0.813 141 L CB 0.997 43.069 42.059 0.022 0.000 1.380 141 L HN 0.343 nan 8.230 nan 0.000 0.474 142 I N 0.195 120.701 120.570 -0.106 0.000 2.286 142 I HA -0.245 4.370 4.170 0.743 0.000 0.248 142 I C 1.802 177.896 176.117 -0.039 0.000 1.115 142 I CA 1.632 62.782 61.300 -0.251 0.000 1.392 142 I CB 0.020 37.649 38.000 -0.619 0.000 1.065 142 I HN 0.443 nan 8.210 nan 0.000 0.418 143 L N -0.250 120.952 121.223 -0.035 0.000 2.611 143 L HA 0.243 5.029 4.340 0.743 0.000 0.229 143 L C 1.283 178.139 176.870 -0.022 0.000 1.137 143 L CA 0.372 55.210 54.840 -0.004 0.000 0.901 143 L CB -0.177 41.881 42.059 -0.001 0.000 1.098 143 L HN 0.512 nan 8.230 nan 0.000 0.456 144 G N 0.363 109.153 108.800 -0.017 0.000 3.035 144 G HA2 -0.285 4.120 3.960 0.743 0.000 0.242 144 G HA3 -0.285 4.120 3.960 0.743 0.000 0.242 144 G C 0.306 175.197 174.900 -0.015 0.000 1.524 144 G CA 0.123 45.215 45.100 -0.013 0.000 1.038 144 G HN 0.162 nan 8.290 nan 0.000 0.561 145 D N 1.760 122.148 120.400 -0.020 0.000 2.305 145 D HA 0.158 5.243 4.640 0.743 0.000 0.206 145 D C 0.856 177.136 176.300 -0.033 0.000 0.974 145 D CA 0.803 54.788 54.000 -0.025 0.000 0.871 145 D CB 0.175 40.963 40.800 -0.021 0.000 0.947 145 D HN 0.313 nan 8.370 nan 0.000 0.516 146 K N 1.085 121.467 120.400 -0.030 0.000 2.213 146 K HA 0.294 5.059 4.320 0.743 0.000 0.270 146 K C 0.114 176.683 176.600 -0.051 0.000 1.002 146 K CA -0.738 55.529 56.287 -0.033 0.000 0.868 146 K CB 2.580 35.071 32.500 -0.014 0.000 1.093 146 K HN 0.016 nan 8.250 nan 0.000 0.454 147 I N 2.276 122.800 120.570 -0.076 0.000 2.813 147 I HA -0.116 4.500 4.170 0.743 0.000 0.287 147 I C 0.300 176.368 176.117 -0.082 0.000 1.196 147 I CA 0.902 62.127 61.300 -0.126 0.000 1.421 147 I CB 0.563 38.456 38.000 -0.179 0.000 1.365 147 I HN 0.790 nan 8.210 nan 0.000 0.591 148 S N 4.499 120.128 115.700 -0.119 0.000 2.685 148 S HA 0.287 5.202 4.470 0.743 0.000 0.282 148 S C 0.429 175.050 174.600 0.035 0.000 1.159 148 S CA -0.381 57.812 58.200 -0.012 0.000 0.833 148 S CB 0.837 63.988 63.200 -0.082 0.000 1.151 148 S HN 0.710 nan 8.310 nan 0.000 0.485 149 Y N -0.321 120.115 120.300 0.226 0.000 2.274 149 Y HA 0.162 5.161 4.550 0.747 0.000 0.290 149 Y C 2.264 178.297 175.900 0.221 0.000 1.145 149 Y CA 1.034 59.381 58.100 0.413 0.000 1.203 149 Y CB -1.097 37.585 38.460 0.370 0.000 0.984 149 Y HN 0.721 nan 8.280 nan 0.000 0.533 150 A N 1.013 123.534 122.820 -0.498 0.000 2.019 150 A HA -0.182 4.584 4.320 0.743 0.000 0.219 150 A C 1.860 179.321 177.584 -0.205 0.000 1.164 150 A CA 1.693 53.495 52.037 -0.391 0.000 0.644 150 A CB -0.750 17.898 19.000 -0.588 0.000 0.805 150 A HN 0.597 nan 8.150 nan 0.000 0.449 151 D N -0.976 119.287 120.400 -0.228 0.000 2.144 151 D HA -0.170 4.915 4.640 0.743 0.000 0.199 151 D C 1.599 177.924 176.300 0.042 0.000 0.984 151 D CA 1.489 55.441 54.000 -0.081 0.000 0.834 151 D CB -0.328 40.340 40.800 -0.221 0.000 0.955 151 D HN 0.712 nan 8.370 nan 0.000 0.465 152 Y N 1.454 121.866 120.300 0.187 0.000 2.242 152 Y HA -0.095 4.902 4.550 0.746 0.000 0.291 152 Y C 2.656 178.693 175.900 0.227 0.000 1.137 152 Y CA 0.792 59.034 58.100 0.237 0.000 1.181 152 Y CB -0.343 38.240 38.460 0.205 0.000 0.989 152 Y HN -0.081 nan 8.280 nan 0.000 0.527 153 A N 0.150 123.139 122.820 0.282 0.000 1.877 153 A HA -0.189 4.577 4.320 0.743 0.000 0.216 153 A C 2.147 179.791 177.584 0.101 0.000 1.186 153 A CA 1.692 53.821 52.037 0.154 0.000 0.620 153 A CB -1.046 18.029 19.000 0.124 0.000 0.822 153 A HN 0.427 nan 8.150 nan 0.000 0.443 154 L N -1.196 120.077 121.223 0.083 0.000 2.046 154 L HA -0.093 4.693 4.340 0.743 0.000 0.208 154 L C 2.230 179.232 176.870 0.220 0.000 1.077 154 L CA 2.281 57.124 54.840 0.005 0.000 0.747 154 L CB -0.776 41.167 42.059 -0.194 0.000 0.896 154 L HN 0.487 nan 8.230 nan 0.000 0.432 155 F N 0.264 120.391 119.950 0.295 0.000 2.095 155 F HA -0.294 4.677 4.527 0.741 0.000 0.298 155 F C 2.479 178.396 175.800 0.195 0.000 1.104 155 F CA 1.743 59.934 58.000 0.319 0.000 1.232 155 F CB -0.014 39.111 39.000 0.210 0.000 0.987 155 F HN 0.280 nan 8.300 nan 0.000 0.475 156 E N 0.786 120.957 120.200 -0.048 0.000 2.077 156 E HA -0.262 4.534 4.350 0.743 0.000 0.193 156 E C 1.937 178.447 176.600 -0.150 0.000 0.989 156 E CA 1.693 57.972 56.400 -0.202 0.000 0.800 156 E CB -0.337 29.331 29.700 -0.055 0.000 0.746 156 E HN 0.456 nan 8.360 nan 0.000 0.452 157 E N -0.032 120.127 120.200 -0.068 0.000 2.077 157 E HA -0.097 4.698 4.350 0.743 0.000 0.193 157 E C 2.001 178.591 176.600 -0.016 0.000 0.989 157 E CA 1.199 57.584 56.400 -0.024 0.000 0.800 157 E CB -0.255 29.413 29.700 -0.052 0.000 0.746 157 E HN 0.381 nan 8.360 nan 0.000 0.452 158 L N 0.093 121.256 121.223 -0.101 0.000 2.093 158 L HA -0.141 4.645 4.340 0.743 0.000 0.208 158 L C 2.145 178.836 176.870 -0.299 0.000 1.085 158 L CA 1.452 56.194 54.840 -0.163 0.000 0.755 158 L CB -0.378 41.616 42.059 -0.109 0.000 0.904 158 L HN 0.164 nan 8.230 nan 0.000 0.435 159 D N 0.005 120.194 120.400 -0.351 0.000 2.097 159 D HA -0.171 4.915 4.640 0.743 0.000 0.195 159 D C 2.187 178.374 176.300 -0.190 0.000 0.989 159 D CA 1.557 55.365 54.000 -0.320 0.000 0.827 159 D CB 0.149 40.743 40.800 -0.344 0.000 0.966 159 D HN 0.176 nan 8.370 nan 0.000 0.456 160 V N -1.715 118.083 119.914 -0.194 0.000 2.515 160 V HA -0.159 4.407 4.120 0.743 0.000 0.250 160 V C 1.820 177.759 176.094 -0.257 0.000 1.058 160 V CA 1.710 63.873 62.300 -0.230 0.000 1.064 160 V CB -1.071 30.531 31.823 -0.369 0.000 0.675 160 V HN 0.201 nan 8.190 nan 0.000 0.461 161 H N 0.276 119.237 119.070 -0.183 0.000 2.428 161 H HA 0.032 5.034 4.556 0.742 0.000 0.296 161 H C 2.464 177.785 175.328 -0.012 0.000 1.062 161 H CA 1.926 57.944 56.048 -0.050 0.000 1.350 161 H CB -0.082 29.654 29.762 -0.044 0.000 1.403 161 H HN 0.497 nan 8.280 nan 0.000 0.533 162 Q N -0.087 119.718 119.800 0.008 0.000 2.167 162 Q HA -0.088 4.698 4.340 0.743 0.000 0.202 162 Q C 2.124 178.134 176.000 0.017 0.000 0.970 162 Q CA 0.964 56.765 55.803 -0.003 0.000 0.855 162 Q CB 0.115 28.811 28.738 -0.072 0.000 0.911 162 Q HN 0.538 nan 8.270 nan 0.000 0.438 163 I N 0.415 120.988 120.570 0.005 0.000 2.226 163 I HA -0.291 4.325 4.170 0.743 0.000 0.245 163 I C 2.285 178.439 176.117 0.062 0.000 1.100 163 I CA 0.760 62.076 61.300 0.027 0.000 1.374 163 I CB -0.167 37.843 38.000 0.016 0.000 1.057 163 I HN 0.198 nan 8.210 nan 0.000 0.413 164 L N 0.449 121.723 121.223 0.084 0.000 2.027 164 L HA -0.090 4.696 4.340 0.743 0.000 0.206 164 L C 0.674 177.621 176.870 0.129 0.000 1.074 164 L CA 1.824 56.745 54.840 0.134 0.000 0.745 164 L CB -0.066 42.105 42.059 0.186 0.000 0.898 164 L HN 0.199 nan 8.230 nan 0.000 0.433 165 D N -2.032 118.448 120.400 0.132 0.000 2.358 165 D HA 0.265 5.351 4.640 0.743 0.000 0.253 165 D C -2.111 174.251 176.300 0.103 0.000 1.288 165 D CA -2.160 51.923 54.000 0.138 0.000 0.950 165 D CB 1.397 42.299 40.800 0.171 0.000 1.197 165 D HN -0.097 nan 8.370 nan 0.000 0.550 166 P HA -0.117 nan 4.420 nan 0.000 0.221 166 P C 0.639 177.833 177.300 -0.177 0.000 1.145 166 P CA 1.008 64.064 63.100 -0.073 0.000 0.795 166 P CB 0.106 31.725 31.700 -0.136 0.000 0.775 167 H N -2.040 117.075 119.070 0.076 0.000 2.551 167 H HA 0.103 5.105 4.556 0.743 0.000 0.271 167 H C 1.790 177.177 175.328 0.097 0.000 0.984 167 H CA 0.387 56.480 56.048 0.075 0.000 1.164 167 H CB -0.445 29.350 29.762 0.055 0.000 1.437 167 H HN 0.316 nan 8.280 nan 0.000 0.550 168 C N -0.167 119.246 119.300 0.188 0.000 2.419 168 C HA 0.021 4.926 4.460 0.743 0.000 0.281 168 C C 2.141 177.303 174.990 0.286 0.000 1.336 168 C CA 0.051 59.195 59.018 0.210 0.000 1.770 168 C CB -1.410 26.435 27.740 0.175 0.000 1.929 168 C HN 0.372 nan 8.230 nan 0.000 0.509 169 L N 0.820 122.183 121.223 0.235 0.000 2.592 169 L HA 0.125 4.910 4.340 0.743 0.000 0.227 169 L C 1.806 178.819 176.870 0.238 0.000 1.127 169 L CA 0.308 55.330 54.840 0.304 0.000 0.884 169 L CB -0.622 41.558 42.059 0.202 0.000 1.065 169 L HN 0.181 nan 8.230 nan 0.000 0.457 170 D N 1.565 122.063 120.400 0.163 0.000 2.133 170 D HA -0.192 4.894 4.640 0.743 0.000 0.195 170 D C 1.549 177.849 176.300 0.000 0.000 0.997 170 D CA 1.503 55.562 54.000 0.097 0.000 0.840 170 D CB 0.078 40.951 40.800 0.122 0.000 0.947 170 D HN 0.282 nan 8.370 nan 0.000 0.452 171 K N -0.817 119.491 120.400 -0.153 0.000 2.437 171 K HA 0.167 4.932 4.320 0.743 0.000 0.205 171 K C -0.289 175.958 176.600 -0.588 0.000 1.026 171 K CA -0.196 55.867 56.287 -0.374 0.000 1.153 171 K CB 0.464 32.666 32.500 -0.497 0.000 0.863 171 K HN 0.076 nan 8.250 nan 0.000 0.502 172 F N 1.593 121.576 119.950 0.055 0.000 2.564 172 F HA 0.221 5.195 4.527 0.744 0.000 0.361 172 F C -1.701 174.143 175.800 0.074 0.000 1.161 172 F CA -2.184 55.852 58.000 0.059 0.000 1.198 172 F CB 1.407 40.443 39.000 0.060 0.000 1.424 172 F HN -0.100 nan 8.300 nan 0.000 0.517 173 P HA -0.154 nan 4.420 nan 0.000 0.217 173 P C 1.621 179.019 177.300 0.163 0.000 1.150 173 P CA 1.362 64.545 63.100 0.139 0.000 0.832 173 P CB 0.542 32.295 31.700 0.087 0.000 0.787 174 L N -1.136 120.193 121.223 0.176 0.000 2.027 174 L HA -0.117 4.668 4.340 0.743 0.000 0.206 174 L C 2.861 179.859 176.870 0.214 0.000 1.074 174 L CA 1.239 56.182 54.840 0.172 0.000 0.745 174 L CB -1.069 41.079 42.059 0.148 0.000 0.898 174 L HN -0.115 nan 8.230 nan 0.000 0.433 175 L N -0.108 121.245 121.223 0.218 0.000 2.056 175 L HA -0.203 4.582 4.340 0.743 0.000 0.207 175 L C 2.737 179.786 176.870 0.299 0.000 1.078 175 L CA 1.219 56.190 54.840 0.220 0.000 0.749 175 L CB -0.477 41.655 42.059 0.122 0.000 0.901 175 L HN 0.259 nan 8.230 nan 0.000 0.433 176 K N 0.235 120.794 120.400 0.265 0.000 2.063 176 K HA -0.168 4.597 4.320 0.743 0.000 0.208 176 K C 1.938 178.683 176.600 0.241 0.000 1.048 176 K CA 1.582 58.022 56.287 0.255 0.000 0.928 176 K CB 0.033 32.654 32.500 0.202 0.000 0.713 176 K HN 0.105 nan 8.250 nan 0.000 0.442 177 V N 0.991 121.026 119.914 0.202 0.000 2.453 177 V HA -0.181 4.384 4.120 0.743 0.000 0.247 177 V C 2.000 178.177 176.094 0.139 0.000 1.048 177 V CA 1.594 63.978 62.300 0.141 0.000 1.049 177 V CB -0.621 31.270 31.823 0.115 0.000 0.672 177 V HN 0.338 nan 8.190 nan 0.000 0.457 178 F N 1.242 121.238 119.950 0.076 0.000 2.134 178 F HA -0.244 4.728 4.527 0.741 0.000 0.299 178 F C 2.480 178.329 175.800 0.082 0.000 1.097 178 F CA 2.379 60.407 58.000 0.047 0.000 1.264 178 F CB -0.397 38.636 39.000 0.054 0.000 1.001 178 F HN 0.320 nan 8.300 nan 0.000 0.479 179 H N -0.114 119.057 119.070 0.168 0.000 2.357 179 H HA -0.146 4.855 4.556 0.742 0.000 0.301 179 H C 2.262 177.607 175.328 0.028 0.000 1.082 179 H CA 2.174 58.329 56.048 0.178 0.000 1.342 179 H CB -0.479 29.456 29.762 0.288 0.000 1.389 179 H HN 0.386 nan 8.280 nan 0.000 0.511 180 Q N 0.759 120.503 119.800 -0.094 0.000 2.061 180 Q HA -0.170 4.616 4.340 0.743 0.000 0.204 180 Q C 2.602 178.465 176.000 -0.229 0.000 0.984 180 Q CA 2.142 57.848 55.803 -0.161 0.000 0.846 180 Q CB -0.305 28.405 28.738 -0.046 0.000 0.902 180 Q HN 0.512 nan 8.270 nan 0.000 0.421 181 R N -1.036 119.315 120.500 -0.248 0.000 2.073 181 R HA -0.116 4.670 4.340 0.743 0.000 0.234 181 R C 2.029 178.063 176.300 -0.444 0.000 1.134 181 R CA 1.764 57.687 56.100 -0.295 0.000 0.952 181 R CB -0.145 29.992 30.300 -0.272 0.000 0.850 181 R HN 0.321 nan 8.270 nan 0.000 0.433 182 M N 1.584 120.764 119.600 -0.700 0.000 2.132 182 M HA -0.155 4.771 4.480 0.743 0.000 0.263 182 M C 2.162 177.947 176.300 -0.859 0.000 1.065 182 M CA 1.796 56.521 55.300 -0.959 0.000 1.122 182 M CB -0.743 30.929 32.600 -1.547 0.000 1.365 182 M HN 0.230 nan 8.290 nan 0.000 0.411 183 K N -0.618 119.385 120.400 -0.662 0.000 2.209 183 K HA -0.156 4.610 4.320 0.743 0.000 0.204 183 K C 0.750 177.237 176.600 -0.189 0.000 1.048 183 K CA 1.541 57.661 56.287 -0.278 0.000 0.940 183 K CB -0.241 32.191 32.500 -0.114 0.000 0.729 183 K HN 0.163 nan 8.250 nan 0.000 0.451 184 D N 1.109 121.378 120.400 -0.219 0.000 2.349 184 D HA 0.023 5.109 4.640 0.743 0.000 0.215 184 D C -0.040 176.177 176.300 -0.138 0.000 1.016 184 D CA 0.236 54.149 54.000 -0.145 0.000 0.870 184 D CB 0.101 40.822 40.800 -0.131 0.000 0.917 184 D HN 0.190 nan 8.370 nan 0.000 0.524 185 R N 1.234 121.623 120.500 -0.185 0.000 2.458 185 R HA 0.049 4.834 4.340 0.743 0.000 0.303 185 R C -1.519 174.731 176.300 -0.084 0.000 1.013 185 R CA -0.900 55.113 56.100 -0.144 0.000 1.026 185 R CB 0.446 30.638 30.300 -0.179 0.000 0.948 185 R HN -0.030 nan 8.270 nan 0.000 0.417 186 P HA -0.199 nan 4.420 nan 0.000 0.216 186 P C 0.414 177.711 177.300 -0.005 0.000 1.150 186 P CA 1.396 64.478 63.100 -0.029 0.000 0.837 186 P CB 0.248 31.932 31.700 -0.027 0.000 0.786 187 K N -0.769 119.625 120.400 -0.011 0.000 2.097 187 K HA -0.035 4.731 4.320 0.743 0.000 0.205 187 K C 2.034 178.671 176.600 0.062 0.000 1.050 187 K CA 1.020 57.314 56.287 0.012 0.000 0.938 187 K CB -0.546 31.941 32.500 -0.022 0.000 0.718 187 K HN 0.175 nan 8.250 nan 0.000 0.442 188 L N 0.888 122.140 121.223 0.047 0.000 2.109 188 L HA -0.124 4.662 4.340 0.743 0.000 0.207 188 L C 2.564 179.530 176.870 0.161 0.000 1.086 188 L CA 1.045 55.965 54.840 0.133 0.000 0.760 188 L CB -0.331 41.759 42.059 0.053 0.000 0.910 188 L HN 0.161 nan 8.230 nan 0.000 0.437 189 K N 0.809 121.251 120.400 0.069 0.000 2.026 189 K HA -0.259 4.507 4.320 0.743 0.000 0.208 189 K C 2.057 178.697 176.600 0.066 0.000 1.048 189 K CA 1.767 58.087 56.287 0.055 0.000 0.929 189 K CB 0.036 32.541 32.500 0.008 0.000 0.713 189 K HN 0.223 nan 8.250 nan 0.000 0.439 190 E N -0.483 119.759 120.200 0.070 0.000 2.058 190 E HA -0.266 4.529 4.350 0.743 0.000 0.194 190 E C 1.944 178.604 176.600 0.100 0.000 0.997 190 E CA 1.491 57.931 56.400 0.068 0.000 0.801 190 E CB -0.320 29.418 29.700 0.063 0.000 0.746 190 E HN 0.493 nan 8.360 nan 0.000 0.450 191 Y N 0.271 120.590 120.300 0.032 0.000 2.200 191 Y HA -0.249 4.746 4.550 0.741 0.000 0.290 191 Y C 2.475 178.410 175.900 0.058 0.000 1.137 191 Y CA 1.594 59.721 58.100 0.046 0.000 1.163 191 Y CB -0.597 37.899 38.460 0.060 0.000 0.988 191 Y HN 0.339 nan 8.280 nan 0.000 0.518 192 C N 1.321 120.608 119.300 -0.022 0.000 2.413 192 C HA -0.201 4.705 4.460 0.743 0.000 0.276 192 C C 2.513 177.434 174.990 -0.115 0.000 1.248 192 C CA 2.108 61.074 59.018 -0.086 0.000 1.742 192 C CB -1.120 26.662 27.740 0.070 0.000 2.017 192 C HN 0.713 nan 8.230 nan 0.000 0.481 193 E N 0.123 120.288 120.200 -0.058 0.000 2.072 193 E HA -0.174 4.621 4.350 0.743 0.000 0.191 193 E C 2.288 178.842 176.600 -0.076 0.000 0.985 193 E CA 1.098 57.469 56.400 -0.048 0.000 0.801 193 E CB -0.155 29.535 29.700 -0.016 0.000 0.750 193 E HN 0.668 nan 8.360 nan 0.000 0.452 194 K N 0.656 120.997 120.400 -0.099 0.000 2.097 194 K HA -0.154 4.612 4.320 0.743 0.000 0.206 194 K C 2.274 178.781 176.600 -0.155 0.000 1.049 194 K CA 0.898 57.124 56.287 -0.101 0.000 0.933 194 K CB -0.129 32.332 32.500 -0.065 0.000 0.717 194 K HN -0.015 nan 8.250 nan 0.000 0.442 195 R N 1.258 121.585 120.500 -0.289 0.000 2.090 195 R HA -0.138 4.647 4.340 0.743 0.000 0.228 195 R C 1.352 177.571 176.300 -0.134 0.000 1.110 195 R CA 1.779 57.716 56.100 -0.272 0.000 0.973 195 R CB -0.035 29.988 30.300 -0.462 0.000 0.869 195 R HN 0.115 nan 8.270 nan 0.000 0.440 196 D N -0.154 120.180 120.400 -0.110 0.000 2.117 196 D HA -0.080 5.005 4.640 0.743 0.000 0.198 196 D C 1.716 177.990 176.300 -0.044 0.000 0.982 196 D CA 1.458 55.423 54.000 -0.059 0.000 0.828 196 D CB 0.039 40.814 40.800 -0.042 0.000 0.967 196 D HN 0.374 nan 8.370 nan 0.000 0.464 197 A N 0.439 123.231 122.820 -0.047 0.000 1.972 197 A HA -0.028 4.738 4.320 0.743 0.000 0.219 197 A C 2.129 179.697 177.584 -0.027 0.000 1.169 197 A CA 1.778 53.797 52.037 -0.031 0.000 0.635 197 A CB -0.608 18.375 19.000 -0.029 0.000 0.810 197 A HN 0.255 nan 8.150 nan 0.000 0.446 198 A N -1.579 121.220 122.820 -0.035 0.000 2.238 198 A HA 0.252 5.017 4.320 0.743 0.000 0.208 198 A C 0.836 178.412 177.584 -0.015 0.000 1.177 198 A CA 0.682 52.706 52.037 -0.022 0.000 0.804 198 A CB -0.147 18.840 19.000 -0.022 0.000 0.823 198 A HN 0.325 nan 8.150 nan 0.000 0.482 199 K N -0.881 119.508 120.400 -0.020 0.000 3.096 199 K HA -0.124 4.641 4.320 0.743 0.000 0.266 199 K C -0.305 176.291 176.600 -0.006 0.000 1.043 199 K CA 0.730 57.009 56.287 -0.013 0.000 0.758 199 K CB -2.860 29.635 32.500 -0.009 0.000 1.260 199 K HN 0.309 nan 8.250 nan 0.000 0.481 200 V N 2.320 122.230 119.914 -0.007 0.000 2.521 200 V HA 0.083 4.648 4.120 0.743 0.000 0.286 200 V C -1.234 174.871 176.094 0.018 0.000 1.034 200 V CA -0.910 61.398 62.300 0.014 0.000 1.045 200 V CB 0.379 32.214 31.823 0.021 0.000 0.974 200 V HN 0.144 nan 8.190 nan 0.000 0.480 201 P HA 0.218 nan 4.420 nan 0.000 0.275 201 P C 0.925 178.254 177.300 0.048 0.000 1.228 201 P CA -0.272 62.839 63.100 0.018 0.000 0.786 201 P CB 1.103 32.805 31.700 0.004 0.000 0.927 202 V N 1.792 121.731 119.914 0.041 0.000 2.358 202 V HA -0.164 4.402 4.120 0.743 0.000 0.246 202 V C 0.848 177.019 176.094 0.129 0.000 1.047 202 V CA 1.830 64.183 62.300 0.087 0.000 1.035 202 V CB -1.087 30.791 31.823 0.090 0.000 0.658 202 V HN 0.637 nan 8.190 nan 0.000 0.452 203 N N -1.191 117.543 118.700 0.056 0.000 2.577 203 N HA 0.544 5.730 4.740 0.743 0.000 0.285 203 N C 0.819 176.351 175.510 0.036 0.000 1.309 203 N CA 0.112 53.197 53.050 0.059 0.000 0.798 203 N CB 1.438 39.801 38.487 -0.207 0.000 1.463 203 N HN 0.020 nan 8.380 nan 0.000 0.518 204 G N -0.499 108.391 108.800 0.150 0.000 2.712 204 G HA2 -0.146 4.259 3.960 0.743 0.000 0.212 204 G HA3 -0.146 4.259 3.960 0.743 0.000 0.212 204 G C 0.606 175.523 174.900 0.030 0.000 1.142 204 G CA 0.330 45.477 45.100 0.078 0.000 0.789 204 G HN 0.690 nan 8.290 nan 0.000 0.535 205 N N -0.579 118.101 118.700 -0.034 0.000 2.203 205 N HA 0.197 5.383 4.740 0.743 0.000 0.207 205 N C 1.462 176.865 175.510 -0.178 0.000 1.130 205 N CA 0.336 53.322 53.050 -0.106 0.000 0.861 205 N CB 0.024 38.430 38.487 -0.136 0.000 1.005 205 N HN 0.287 nan 8.380 nan 0.000 0.507 206 G N 0.216 108.916 108.800 -0.167 0.000 2.189 206 G HA2 -0.337 4.069 3.960 0.743 0.000 0.267 206 G HA3 -0.337 4.069 3.960 0.743 0.000 0.267 206 G C -0.274 174.481 174.900 -0.242 0.000 0.975 206 G CA 0.604 45.607 45.100 -0.161 0.000 0.644 206 G HN 0.516 nan 8.290 nan 0.000 0.537 207 K N 0.597 120.768 120.400 -0.383 0.000 2.118 207 K HA 0.644 5.410 4.320 0.743 0.000 0.267 207 K C 0.534 176.879 176.600 -0.425 0.000 0.991 207 K CA -0.147 55.785 56.287 -0.592 0.000 0.916 207 K CB 1.035 32.910 32.500 -1.043 0.000 1.041 207 K HN 0.692 nan 8.250 nan 0.000 0.455 208 Q N 0.000 119.627 119.800 -0.288 0.000 2.315 208 Q HA 0.000 4.786 4.340 0.743 0.000 0.214 208 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 208 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481