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 6gsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGFWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.363 177.300 0.105 0.000 1.155 1 P CA 0.000 63.149 63.100 0.082 0.000 0.800 1 P CB 0.000 31.739 31.700 0.064 0.000 0.726 2 M N 0.580 120.264 119.600 0.140 0.000 2.232 2 M HA 0.279 4.761 4.480 0.004 0.000 0.321 2 M C -0.128 176.266 176.300 0.157 0.000 1.101 2 M CA 0.123 55.510 55.300 0.144 0.000 1.181 2 M CB -0.081 32.608 32.600 0.148 0.000 1.432 2 M HN 0.174 nan 8.290 nan 0.000 0.457 3 I N 2.641 123.294 120.570 0.138 0.000 2.410 3 I HA 0.314 4.487 4.170 0.004 0.000 0.286 3 I C -0.778 175.376 176.117 0.062 0.000 1.009 3 I CA -0.397 60.980 61.300 0.129 0.000 1.111 3 I CB 1.346 39.445 38.000 0.164 0.000 1.262 3 I HN 0.444 nan 8.210 nan 0.000 0.443 4 L N 6.526 127.760 121.223 0.019 0.000 2.289 4 L HA 0.926 5.268 4.340 0.004 0.000 0.285 4 L C 0.188 176.879 176.870 -0.299 0.000 1.049 4 L CA 0.246 55.007 54.840 -0.132 0.000 0.804 4 L CB 1.230 43.235 42.059 -0.091 0.000 1.195 4 L HN 0.637 nan 8.230 nan 0.000 0.428 5 G N 3.891 112.240 108.800 -0.752 0.000 2.461 5 G HA2 0.647 4.609 3.960 0.004 0.000 0.323 5 G HA3 0.647 4.609 3.960 0.004 0.000 0.323 5 G C -1.765 172.930 174.900 -0.342 0.000 1.229 5 G CA -0.286 44.372 45.100 -0.737 0.000 0.941 5 G HN 0.599 nan 8.290 nan 0.000 0.477 6 F N 0.377 120.171 119.950 -0.260 0.000 2.773 6 F HA 0.580 5.109 4.527 0.004 0.000 0.314 6 F C -0.935 174.844 175.800 -0.035 0.000 1.160 6 F CA -1.748 56.108 58.000 -0.239 0.000 0.920 6 F CB 0.971 39.890 39.000 -0.136 0.000 1.323 6 F HN 0.579 nan 8.300 nan 0.000 0.457 7 W N 1.999 122.747 121.300 -0.919 0.000 2.042 7 W HA 0.116 4.779 4.660 0.004 0.000 0.358 7 W C 1.036 177.491 176.519 -0.107 0.000 1.325 7 W CA 0.063 57.113 57.345 -0.493 0.000 1.311 7 W CB 0.282 29.306 29.460 -0.727 0.000 1.210 7 W HN 0.624 nan 8.180 nan 0.000 0.620 8 N N 0.291 119.152 118.700 0.270 0.000 2.878 8 N HA 0.197 4.940 4.740 0.004 0.000 0.282 8 N C -0.845 174.754 175.510 0.149 0.000 1.284 8 N CA -0.358 52.797 53.050 0.175 0.000 1.053 8 N CB -0.200 38.365 38.487 0.129 0.000 1.382 8 N HN 0.241 nan 8.380 nan 0.000 0.529 9 V N -3.943 116.114 119.914 0.238 0.000 3.182 9 V HA 0.425 4.548 4.120 0.004 0.000 0.308 9 V C 1.009 177.294 176.094 0.318 0.000 1.240 9 V CA -1.195 61.230 62.300 0.208 0.000 1.063 9 V CB 1.763 33.666 31.823 0.133 0.000 1.076 9 V HN 0.127 nan 8.190 nan 0.000 0.446 10 R N 0.533 121.114 120.500 0.134 0.000 2.055 10 R HA 0.229 4.572 4.340 0.004 0.000 0.228 10 R C 1.661 178.020 176.300 0.098 0.000 1.143 10 R CA 2.247 58.385 56.100 0.063 0.000 0.945 10 R CB -0.962 29.254 30.300 -0.139 0.000 0.841 10 R HN 1.786 nan 8.270 nan 0.000 0.429 11 G N 0.646 109.526 108.800 0.132 0.000 2.692 11 G HA2 -0.407 3.555 3.960 0.004 0.000 0.339 11 G HA3 -0.407 3.555 3.960 0.004 0.000 0.339 11 G C 0.612 175.556 174.900 0.073 0.000 1.226 11 G CA 1.103 46.340 45.100 0.229 0.000 0.979 11 G HN 0.503 nan 8.290 nan 0.000 0.549 12 L N -2.233 118.956 121.223 -0.056 0.000 2.858 12 L HA 0.589 4.932 4.340 0.004 0.000 0.251 12 L C 1.929 178.643 176.870 -0.260 0.000 1.149 12 L CA 1.264 56.043 54.840 -0.101 0.000 0.955 12 L CB 0.535 42.576 42.059 -0.030 0.000 1.289 12 L HN 0.316 nan 8.230 nan 0.000 0.542 13 T N -2.396 111.872 114.554 -0.477 0.000 3.081 13 T HA 0.016 4.369 4.350 0.004 0.000 0.250 13 T C 1.470 176.102 174.700 -0.114 0.000 1.100 13 T CA 0.785 62.635 62.100 -0.418 0.000 1.038 13 T CB -0.369 68.064 68.868 -0.725 0.000 0.962 13 T HN 0.412 nan 8.240 nan 0.000 0.516 14 H N 2.602 121.611 119.070 -0.103 0.000 2.357 14 H HA -0.081 4.478 4.556 0.004 0.000 0.296 14 H C -0.877 174.506 175.328 0.090 0.000 1.108 14 H CA 1.925 57.993 56.048 0.034 0.000 1.273 14 H CB -0.897 28.904 29.762 0.065 0.000 1.367 14 H HN 0.263 nan 8.280 nan 0.000 0.498 15 P HA -0.117 nan 4.420 nan 0.000 0.218 15 P C 1.273 178.553 177.300 -0.033 0.000 1.148 15 P CA 1.483 64.646 63.100 0.105 0.000 0.822 15 P CB -0.006 31.762 31.700 0.113 0.000 0.784 16 I N -1.382 119.122 120.570 -0.110 0.000 2.584 16 I HA -0.084 4.089 4.170 0.004 0.000 0.255 16 I C 2.529 178.480 176.117 -0.275 0.000 1.145 16 I CA 0.881 62.061 61.300 -0.200 0.000 1.462 16 I CB -0.339 37.543 38.000 -0.196 0.000 1.102 16 I HN -0.176 nan 8.210 nan 0.000 0.433 17 R N 0.870 121.232 120.500 -0.230 0.000 2.075 17 R HA -0.064 4.279 4.340 0.004 0.000 0.232 17 R C 2.332 178.379 176.300 -0.421 0.000 1.126 17 R CA 1.249 57.177 56.100 -0.287 0.000 0.963 17 R CB -0.251 30.008 30.300 -0.068 0.000 0.858 17 R HN 0.297 nan 8.270 nan 0.000 0.435 18 L N 0.354 121.427 121.223 -0.250 0.000 2.046 18 L HA -0.177 4.165 4.340 0.004 0.000 0.208 18 L C 2.442 179.267 176.870 -0.075 0.000 1.077 18 L CA 1.079 55.875 54.840 -0.074 0.000 0.747 18 L CB -0.413 41.844 42.059 0.329 0.000 0.896 18 L HN 0.247 nan 8.230 nan 0.000 0.432 19 L N -0.381 120.627 121.223 -0.359 0.000 2.156 19 L HA -0.156 4.187 4.340 0.004 0.000 0.208 19 L C 2.508 179.175 176.870 -0.339 0.000 1.095 19 L CA 0.996 55.446 54.840 -0.651 0.000 0.770 19 L CB -0.014 41.535 42.059 -0.850 0.000 0.914 19 L HN 0.290 nan 8.230 nan 0.000 0.439 20 L N -0.537 120.465 121.223 -0.368 0.000 2.042 20 L HA -0.236 4.107 4.340 0.004 0.000 0.210 20 L C 2.711 179.461 176.870 -0.200 0.000 1.076 20 L CA 1.187 55.790 54.840 -0.395 0.000 0.749 20 L CB -0.422 41.110 42.059 -0.879 0.000 0.893 20 L HN 0.288 nan 8.230 nan 0.000 0.432 21 E N -0.489 119.593 120.200 -0.197 0.000 2.015 21 E HA -0.270 4.082 4.350 0.004 0.000 0.191 21 E C 1.966 178.550 176.600 -0.026 0.000 0.991 21 E CA 1.387 57.736 56.400 -0.084 0.000 0.802 21 E CB -0.661 28.900 29.700 -0.231 0.000 0.759 21 E HN 0.438 nan 8.360 nan 0.000 0.447 22 Y N 1.917 122.162 120.300 -0.091 0.000 2.228 22 Y HA -0.264 4.289 4.550 0.005 0.000 0.285 22 Y C 2.199 178.027 175.900 -0.119 0.000 1.178 22 Y CA 2.367 60.448 58.100 -0.031 0.000 1.202 22 Y CB -0.139 38.437 38.460 0.194 0.000 0.974 22 Y HN 0.134 nan 8.280 nan 0.000 0.527 23 T N -4.093 110.397 114.554 -0.106 0.000 3.086 23 T HA 0.119 4.472 4.350 0.004 0.000 0.250 23 T C 0.533 175.040 174.700 -0.321 0.000 1.074 23 T CA 0.485 62.376 62.100 -0.348 0.000 0.988 23 T CB -0.220 68.235 68.868 -0.688 0.000 0.988 23 T HN 0.342 nan 8.240 nan 0.000 0.530 24 D N 0.788 121.084 120.400 -0.175 0.000 2.723 24 D HA -0.146 4.496 4.640 0.004 0.000 0.236 24 D C -0.606 175.669 176.300 -0.041 0.000 1.138 24 D CA 0.318 54.263 54.000 -0.092 0.000 0.676 24 D CB -1.569 39.165 40.800 -0.110 0.000 1.069 24 D HN 0.451 nan 8.370 nan 0.000 0.430 25 S N -0.077 115.619 115.700 -0.007 0.000 2.565 25 S HA 0.397 4.870 4.470 0.004 0.000 0.276 25 S C 0.129 174.838 174.600 0.183 0.000 1.326 25 S CA -0.451 57.798 58.200 0.082 0.000 1.045 25 S CB 1.116 64.348 63.200 0.053 0.000 0.918 25 S HN 0.262 nan 8.310 nan 0.000 0.505 26 S N 3.963 119.756 115.700 0.156 0.000 2.411 26 S HA 0.505 4.978 4.470 0.004 0.000 0.294 26 S C -0.640 174.084 174.600 0.208 0.000 1.115 26 S CA -0.603 57.677 58.200 0.134 0.000 1.071 26 S CB -0.267 62.980 63.200 0.078 0.000 0.967 26 S HN 0.663 nan 8.310 nan 0.000 0.488 27 Y N 0.322 120.631 120.300 0.015 0.000 2.609 27 Y HA 0.715 5.268 4.550 0.005 0.000 0.336 27 Y C -1.004 174.905 175.900 0.014 0.000 1.129 27 Y CA -1.297 56.813 58.100 0.016 0.000 1.040 27 Y CB 0.981 39.444 38.460 0.004 0.000 1.310 27 Y HN 0.592 nan 8.280 nan 0.000 0.460 28 E N 1.015 121.256 120.200 0.069 0.000 2.359 28 E HA 0.674 5.027 4.350 0.004 0.000 0.266 28 E C -1.556 175.125 176.600 0.136 0.000 0.920 28 E CA -1.167 55.215 56.400 -0.031 0.000 0.788 28 E CB 3.191 32.883 29.700 -0.012 0.000 1.279 28 E HN 0.763 nan 8.360 nan 0.000 0.438 29 E N 0.266 120.514 120.200 0.080 0.000 2.312 29 E HA 0.359 4.712 4.350 0.004 0.000 0.267 29 E C -1.349 175.241 176.600 -0.017 0.000 0.894 29 E CA -1.002 55.449 56.400 0.084 0.000 0.773 29 E CB 2.584 32.366 29.700 0.135 0.000 1.241 29 E HN 0.316 nan 8.360 nan 0.000 0.432 30 K N 2.120 122.467 120.400 -0.089 0.000 2.450 30 K HA 0.338 4.661 4.320 0.004 0.000 0.257 30 K C -1.013 175.414 176.600 -0.288 0.000 0.953 30 K CA -0.537 55.609 56.287 -0.236 0.000 0.844 30 K CB 0.893 33.218 32.500 -0.291 0.000 1.103 30 K HN 0.324 nan 8.250 nan 0.000 0.429 31 R N 4.271 124.627 120.500 -0.239 0.000 2.272 31 R HA 0.197 4.540 4.340 0.004 0.000 0.323 31 R C -0.952 175.283 176.300 -0.107 0.000 1.002 31 R CA -0.737 55.305 56.100 -0.097 0.000 0.900 31 R CB 0.490 30.805 30.300 0.026 0.000 1.151 31 R HN 0.481 nan 8.270 nan 0.000 0.507 32 Y N 1.135 121.462 120.300 0.045 0.000 2.359 32 Y HA 0.231 4.784 4.550 0.004 0.000 0.330 32 Y C 0.972 177.080 175.900 0.347 0.000 1.143 32 Y CA -0.291 57.908 58.100 0.164 0.000 1.318 32 Y CB 0.830 39.286 38.460 -0.006 0.000 1.234 32 Y HN 0.535 nan 8.280 nan 0.000 0.522 33 A N 5.150 128.211 122.820 0.401 0.000 2.303 33 A HA 0.694 5.016 4.320 0.004 0.000 0.317 33 A C -0.434 177.302 177.584 0.253 0.000 1.149 33 A CA -0.809 51.387 52.037 0.264 0.000 0.822 33 A CB 0.913 20.004 19.000 0.153 0.000 1.131 33 A HN 0.887 nan 8.150 nan 0.000 0.493 34 M N 1.604 121.241 119.600 0.061 0.000 2.762 34 M HA 0.646 5.128 4.480 0.004 0.000 0.306 34 M C 0.408 176.721 176.300 0.021 0.000 1.223 34 M CA -0.400 54.874 55.300 -0.043 0.000 0.896 34 M CB 1.852 34.247 32.600 -0.343 0.000 1.684 34 M HN 0.784 nan 8.290 nan 0.000 0.491 35 G N 0.541 109.366 108.800 0.041 0.000 2.511 35 G HA2 0.385 4.348 3.960 0.004 0.000 0.316 35 G HA3 0.385 4.348 3.960 0.004 0.000 0.316 35 G C -1.087 173.827 174.900 0.024 0.000 1.210 35 G CA -0.603 44.511 45.100 0.024 0.000 0.969 35 G HN 0.691 nan 8.290 nan 0.000 0.492 36 D N -0.282 120.088 120.400 -0.050 0.000 2.377 36 D HA 0.464 5.107 4.640 0.004 0.000 0.245 36 D C 0.954 177.008 176.300 -0.410 0.000 1.196 36 D CA 0.149 54.081 54.000 -0.112 0.000 0.962 36 D CB 1.359 42.113 40.800 -0.076 0.000 1.127 36 D HN 0.491 nan 8.370 nan 0.000 0.471 37 A N 1.226 123.717 122.820 -0.548 0.000 2.366 37 A HA 0.276 4.598 4.320 0.004 0.000 0.250 37 A C -1.456 175.883 177.584 -0.408 0.000 1.099 37 A CA -0.589 50.953 52.037 -0.825 0.000 0.794 37 A CB -0.319 18.453 19.000 -0.381 0.000 1.056 37 A HN 0.482 nan 8.150 nan 0.000 0.499 38 P HA 0.133 nan 4.420 nan 0.000 0.253 38 P C -0.757 176.309 177.300 -0.389 0.000 1.459 38 P CA 0.628 63.523 63.100 -0.341 0.000 0.908 38 P CB -0.173 31.451 31.700 -0.127 0.000 1.470 39 D N -3.236 116.847 120.400 -0.527 0.000 2.486 39 D HA -0.008 4.635 4.640 0.004 0.000 0.243 39 D C -0.313 175.964 176.300 -0.038 0.000 1.146 39 D CA -0.402 53.480 54.000 -0.197 0.000 0.821 39 D CB -0.789 39.959 40.800 -0.086 0.000 1.201 39 D HN -0.195 nan 8.370 nan 0.000 0.525 40 Y N 1.539 121.827 120.300 -0.020 0.000 3.001 40 Y HA -0.238 4.315 4.550 0.005 0.000 0.199 40 Y C 0.069 175.955 175.900 -0.023 0.000 1.320 40 Y CA -0.143 57.933 58.100 -0.040 0.000 0.974 40 Y CB -2.560 35.868 38.460 -0.053 0.000 1.291 40 Y HN 0.196 nan 8.280 nan 0.000 0.465 41 D N 1.003 121.451 120.400 0.080 0.000 2.586 41 D HA 0.048 4.690 4.640 0.004 0.000 0.234 41 D C 0.803 177.177 176.300 0.123 0.000 1.132 41 D CA 0.413 54.465 54.000 0.087 0.000 0.860 41 D CB 0.707 41.541 40.800 0.057 0.000 1.159 41 D HN 0.491 nan 8.370 nan 0.000 0.490 42 R N 2.337 122.937 120.500 0.167 0.000 2.543 42 R HA 0.156 4.498 4.340 0.004 0.000 0.323 42 R C 1.734 178.219 176.300 0.307 0.000 1.002 42 R CA -0.174 56.101 56.100 0.291 0.000 1.106 42 R CB 0.354 30.886 30.300 0.387 0.000 1.280 42 R HN 0.310 nan 8.270 nan 0.000 0.549 43 S N 1.872 117.689 115.700 0.195 0.000 2.400 43 S HA -0.354 4.118 4.470 0.004 0.000 0.234 43 S C 1.871 176.577 174.600 0.177 0.000 1.049 43 S CA 1.829 60.115 58.200 0.143 0.000 1.039 43 S CB -0.182 63.086 63.200 0.114 0.000 0.856 43 S HN 0.469 nan 8.310 nan 0.000 0.465 44 Q N 0.183 120.146 119.800 0.271 0.000 2.077 44 Q HA -0.216 4.127 4.340 0.004 0.000 0.206 44 Q C 1.982 178.230 176.000 0.412 0.000 0.989 44 Q CA 1.908 57.920 55.803 0.348 0.000 0.853 44 Q CB -0.298 28.694 28.738 0.423 0.000 0.907 44 Q HN 0.841 nan 8.270 nan 0.000 0.418 45 W N 0.668 122.023 121.300 0.092 0.000 2.413 45 W HA -0.174 4.488 4.660 0.004 0.000 0.315 45 W C 1.637 178.021 176.519 -0.225 0.000 1.186 45 W CA 0.923 58.049 57.345 -0.365 0.000 1.326 45 W CB -0.183 28.891 29.460 -0.643 0.000 1.153 45 W HN 0.205 nan 8.180 nan 0.000 0.489 46 L N 1.623 122.657 121.223 -0.315 0.000 2.129 46 L HA -0.317 4.026 4.340 0.004 0.000 0.212 46 L C 2.016 178.718 176.870 -0.279 0.000 1.087 46 L CA 1.378 55.967 54.840 -0.419 0.000 0.757 46 L CB -1.294 40.686 42.059 -0.131 0.000 0.896 46 L HN 0.073 nan 8.230 nan 0.000 0.434 47 N N 0.477 119.105 118.700 -0.120 0.000 2.443 47 N HA -0.174 4.569 4.740 0.004 0.000 0.184 47 N C 1.453 176.897 175.510 -0.110 0.000 1.037 47 N CA 1.316 54.331 53.050 -0.058 0.000 0.896 47 N CB -0.063 38.434 38.487 0.017 0.000 0.959 47 N HN 0.658 nan 8.380 nan 0.000 0.442 48 E N 0.056 120.115 120.200 -0.235 0.000 2.676 48 E HA 0.047 4.399 4.350 0.004 0.000 0.225 48 E C 1.208 177.462 176.600 -0.578 0.000 0.944 48 E CA -0.175 56.081 56.400 -0.239 0.000 1.156 48 E CB 0.148 29.828 29.700 -0.034 0.000 1.117 48 E HN 0.004 nan 8.360 nan 0.000 0.523 49 K N 0.911 120.601 120.400 -1.182 0.000 2.107 49 K HA -0.148 4.174 4.320 0.004 0.000 0.211 49 K C 0.553 176.416 176.600 -1.228 0.000 1.049 49 K CA 1.912 57.089 56.287 -1.849 0.000 0.927 49 K CB -0.246 30.860 32.500 -2.324 0.000 0.714 49 K HN 0.141 nan 8.250 nan 0.000 0.452 50 F N 0.473 120.185 119.950 -0.398 0.000 2.663 50 F HA 0.179 4.709 4.527 0.004 0.000 0.299 50 F C 0.539 176.228 175.800 -0.185 0.000 1.143 50 F CA -0.182 57.672 58.000 -0.243 0.000 1.387 50 F CB 0.627 39.512 39.000 -0.191 0.000 1.019 50 F HN -0.137 nan 8.300 nan 0.000 0.523 51 K N 0.232 120.569 120.400 -0.106 0.000 2.564 51 K HA 0.371 4.693 4.320 0.004 0.000 0.201 51 K C 0.667 177.224 176.600 -0.073 0.000 1.086 51 K CA 0.209 56.461 56.287 -0.059 0.000 1.062 51 K CB 0.184 32.658 32.500 -0.042 0.000 0.849 51 K HN 0.367 nan 8.250 nan 0.000 0.529 52 L N -0.446 120.706 121.223 -0.118 0.000 2.693 52 L HA 0.286 4.629 4.340 0.004 0.000 0.235 52 L C 0.730 177.543 176.870 -0.096 0.000 1.127 52 L CA 0.221 54.985 54.840 -0.126 0.000 0.914 52 L CB 0.053 41.958 42.059 -0.256 0.000 1.193 52 L HN 0.339 nan 8.230 nan 0.000 0.502 53 G N 1.665 110.420 108.800 -0.076 0.000 2.198 53 G HA2 -0.266 3.696 3.960 0.004 0.000 0.257 53 G HA3 -0.266 3.696 3.960 0.004 0.000 0.257 53 G C 0.076 174.938 174.900 -0.065 0.000 1.042 53 G CA -0.083 44.982 45.100 -0.058 0.000 0.791 53 G HN 0.241 nan 8.290 nan 0.000 0.502 54 L N 0.263 121.438 121.223 -0.080 0.000 2.331 54 L HA 0.258 4.601 4.340 0.004 0.000 0.278 54 L C 1.463 178.298 176.870 -0.059 0.000 1.106 54 L CA -0.753 54.053 54.840 -0.058 0.000 0.824 54 L CB 0.585 42.600 42.059 -0.073 0.000 1.142 54 L HN 0.108 nan 8.230 nan 0.000 0.443 55 D N 2.723 123.089 120.400 -0.058 0.000 2.092 55 D HA -0.164 4.479 4.640 0.004 0.000 0.193 55 D C 0.160 176.200 176.300 -0.434 0.000 0.994 55 D CA 2.056 55.927 54.000 -0.215 0.000 0.828 55 D CB 0.084 40.794 40.800 -0.151 0.000 0.963 55 D HN 0.299 nan 8.370 nan 0.000 0.450 56 F N 0.723 120.689 119.950 0.026 0.000 2.550 56 F HA 0.313 4.842 4.527 0.004 0.000 0.348 56 F C -2.283 173.548 175.800 0.052 0.000 1.219 56 F CA -2.180 55.847 58.000 0.045 0.000 1.203 56 F CB 1.343 40.366 39.000 0.040 0.000 1.436 56 F HN -0.331 nan 8.300 nan 0.000 0.541 57 P HA -0.032 nan 4.420 nan 0.000 0.261 57 P C -0.222 177.199 177.300 0.202 0.000 1.158 57 P CA 0.709 63.865 63.100 0.094 0.000 0.758 57 P CB 0.455 32.081 31.700 -0.124 0.000 0.763 58 N N 1.732 120.601 118.700 0.282 0.000 3.533 58 N HA 0.335 5.078 4.740 0.004 0.000 0.229 58 N C -2.027 173.491 175.510 0.014 0.000 1.418 58 N CA -0.540 52.646 53.050 0.226 0.000 0.880 58 N CB 0.675 39.256 38.487 0.156 0.000 1.415 58 N HN 0.075 nan 8.380 nan 0.000 0.491 59 L N 2.008 123.104 121.223 -0.211 0.000 2.341 59 L HA 0.634 4.977 4.340 0.004 0.000 0.278 59 L C -1.998 174.937 176.870 0.109 0.000 1.005 59 L CA -1.416 53.231 54.840 -0.322 0.000 0.818 59 L CB 2.098 43.541 42.059 -1.027 0.000 1.259 59 L HN 0.421 nan 8.230 nan 0.000 0.418 60 P HA 0.326 nan 4.420 nan 0.000 0.281 60 P C -1.798 175.537 177.300 0.058 0.000 1.264 60 P CA -0.404 62.745 63.100 0.083 0.000 0.824 60 P CB 1.333 33.011 31.700 -0.036 0.000 1.092 61 Y N -0.157 120.122 120.300 -0.035 0.000 2.576 61 Y HA 0.794 5.346 4.550 0.004 0.000 0.346 61 Y C -1.634 174.265 175.900 -0.001 0.000 1.018 61 Y CA -1.628 56.463 58.100 -0.015 0.000 1.050 61 Y CB 1.177 39.638 38.460 0.003 0.000 1.280 61 Y HN 0.261 nan 8.280 nan 0.000 0.474 62 L N 2.902 124.230 121.223 0.175 0.000 2.388 62 L HA 0.793 5.135 4.340 0.004 0.000 0.264 62 L C -1.734 175.226 176.870 0.151 0.000 0.998 62 L CA -0.982 53.918 54.840 0.100 0.000 0.817 62 L CB 2.071 44.146 42.059 0.027 0.000 1.338 62 L HN 0.769 nan 8.230 nan 0.000 0.414 63 I N 3.151 123.805 120.570 0.140 0.000 2.512 63 I HA 0.412 4.585 4.170 0.004 0.000 0.287 63 I C -1.620 174.551 176.117 0.089 0.000 1.069 63 I CA -0.296 61.069 61.300 0.107 0.000 1.056 63 I CB 2.073 40.163 38.000 0.151 0.000 1.229 63 I HN 0.581 nan 8.210 nan 0.000 0.429 64 D N 5.381 125.817 120.400 0.060 0.000 2.336 64 D HA 0.571 5.213 4.640 0.004 0.000 0.248 64 D C 0.396 176.734 176.300 0.063 0.000 1.326 64 D CA 0.644 54.699 54.000 0.092 0.000 0.973 64 D CB 0.938 41.836 40.800 0.163 0.000 1.255 64 D HN 0.822 nan 8.370 nan 0.000 0.558 65 G N 2.880 111.715 108.800 0.058 0.000 2.536 65 G HA2 -0.358 3.604 3.960 0.004 0.000 0.277 65 G HA3 -0.358 3.604 3.960 0.004 0.000 0.277 65 G C 1.286 176.201 174.900 0.027 0.000 1.155 65 G CA 0.826 45.952 45.100 0.043 0.000 0.960 65 G HN 1.180 nan 8.290 nan 0.000 0.544 66 S N 0.627 116.337 115.700 0.016 0.000 2.377 66 S HA 0.134 4.607 4.470 0.004 0.000 0.223 66 S C 1.291 175.880 174.600 -0.019 0.000 1.030 66 S CA 1.263 59.464 58.200 0.001 0.000 0.970 66 S CB -0.034 63.167 63.200 0.002 0.000 0.830 66 S HN 0.755 nan 8.310 nan 0.000 0.473 67 R N 2.213 122.691 120.500 -0.036 0.000 2.446 67 R HA 0.267 4.609 4.340 0.004 0.000 0.314 67 R C -0.828 175.408 176.300 -0.108 0.000 1.003 67 R CA 0.431 56.469 56.100 -0.103 0.000 1.018 67 R CB 0.233 30.417 30.300 -0.192 0.000 0.945 67 R HN 0.382 nan 8.270 nan 0.000 0.419 68 K N 4.144 124.491 120.400 -0.088 0.000 2.394 68 K HA 0.389 4.711 4.320 0.004 0.000 0.260 68 K C -0.723 175.846 176.600 -0.053 0.000 0.967 68 K CA -0.269 55.993 56.287 -0.042 0.000 0.855 68 K CB 1.547 34.034 32.500 -0.022 0.000 1.101 68 K HN 0.372 nan 8.250 nan 0.000 0.433 69 I N 2.113 122.656 120.570 -0.046 0.000 2.465 69 I HA 0.347 4.520 4.170 0.004 0.000 0.291 69 I C 0.266 176.409 176.117 0.045 0.000 1.014 69 I CA -0.644 60.631 61.300 -0.041 0.000 1.093 69 I CB 2.068 39.975 38.000 -0.155 0.000 1.267 69 I HN 0.628 nan 8.210 nan 0.000 0.431 70 T N 1.397 115.989 114.554 0.064 0.000 2.910 70 T HA 0.582 4.935 4.350 0.004 0.000 0.287 70 T C -0.898 173.824 174.700 0.037 0.000 1.050 70 T CA -0.710 61.443 62.100 0.089 0.000 1.011 70 T CB 1.732 70.682 68.868 0.136 0.000 1.195 70 T HN 0.523 nan 8.240 nan 0.000 0.540 71 Q N 0.448 120.265 119.800 0.029 0.000 2.584 71 Q HA -0.141 4.202 4.340 0.004 0.000 0.235 71 Q C 1.270 177.262 176.000 -0.013 0.000 1.360 71 Q CA 0.698 56.501 55.803 -0.001 0.000 0.626 71 Q CB -1.780 26.941 28.738 -0.030 0.000 0.753 71 Q HN 1.256 nan 8.270 nan 0.000 0.316 72 S N 1.346 117.035 115.700 -0.018 0.000 2.389 72 S HA -0.281 4.192 4.470 0.004 0.000 0.231 72 S C 1.196 175.775 174.600 -0.035 0.000 1.052 72 S CA 1.812 59.987 58.200 -0.041 0.000 1.053 72 S CB -0.043 63.120 63.200 -0.061 0.000 0.886 72 S HN 0.657 nan 8.310 nan 0.000 0.456 73 N N 2.459 121.147 118.700 -0.020 0.000 2.270 73 N HA 0.152 4.894 4.740 0.004 0.000 0.181 73 N C 1.964 177.434 175.510 -0.066 0.000 1.016 73 N CA 1.251 54.290 53.050 -0.018 0.000 0.870 73 N CB -0.786 37.714 38.487 0.020 0.000 0.979 73 N HN 0.636 nan 8.380 nan 0.000 0.431 74 A N 1.295 124.087 122.820 -0.047 0.000 1.929 74 A HA 0.025 4.347 4.320 0.004 0.000 0.216 74 A C 2.307 179.871 177.584 -0.033 0.000 1.176 74 A CA 0.595 52.605 52.037 -0.045 0.000 0.628 74 A CB -0.519 18.461 19.000 -0.033 0.000 0.816 74 A HN 0.133 nan 8.150 nan 0.000 0.444 75 I N -0.580 119.971 120.570 -0.030 0.000 2.179 75 I HA -0.295 3.878 4.170 0.004 0.000 0.242 75 I C 2.680 178.776 176.117 -0.034 0.000 1.088 75 I CA 1.210 62.506 61.300 -0.006 0.000 1.357 75 I CB -0.287 37.692 38.000 -0.035 0.000 1.051 75 I HN 0.265 nan 8.210 nan 0.000 0.409 76 M N 0.187 119.726 119.600 -0.102 0.000 2.082 76 M HA -0.243 4.239 4.480 0.004 0.000 0.258 76 M C 2.448 178.529 176.300 -0.365 0.000 1.069 76 M CA 1.992 57.181 55.300 -0.185 0.000 1.102 76 M CB -1.254 31.286 32.600 -0.100 0.000 1.336 76 M HN 0.215 nan 8.290 nan 0.000 0.404 77 R N -1.614 118.646 120.500 -0.400 0.000 2.115 77 R HA -0.147 4.196 4.340 0.004 0.000 0.226 77 R C 2.166 178.339 176.300 -0.211 0.000 1.100 77 R CA 1.008 56.828 56.100 -0.467 0.000 0.980 77 R CB -0.532 29.559 30.300 -0.348 0.000 0.875 77 R HN 0.350 nan 8.270 nan 0.000 0.445 78 Y N 1.597 121.777 120.300 -0.201 0.000 2.181 78 Y HA -0.159 4.393 4.550 0.003 0.000 0.288 78 Y C 1.771 177.592 175.900 -0.131 0.000 1.146 78 Y CA 1.372 59.391 58.100 -0.136 0.000 1.164 78 Y CB -0.224 38.177 38.460 -0.098 0.000 0.982 78 Y HN -0.076 nan 8.280 nan 0.000 0.515 79 L N -0.280 120.806 121.223 -0.230 0.000 2.056 79 L HA -0.176 4.167 4.340 0.004 0.000 0.207 79 L C 2.788 179.552 176.870 -0.177 0.000 1.078 79 L CA 1.160 55.847 54.840 -0.254 0.000 0.749 79 L CB -0.938 41.052 42.059 -0.115 0.000 0.901 79 L HN 0.333 nan 8.230 nan 0.000 0.433 80 A N -0.318 122.399 122.820 -0.171 0.000 1.930 80 A HA -0.181 4.141 4.320 0.004 0.000 0.217 80 A C 2.409 179.944 177.584 -0.081 0.000 1.175 80 A CA 1.217 53.215 52.037 -0.064 0.000 0.627 80 A CB -0.443 18.502 19.000 -0.093 0.000 0.815 80 A HN 0.266 nan 8.150 nan 0.000 0.443 81 R N -0.584 119.806 120.500 -0.184 0.000 2.096 81 R HA -0.126 4.217 4.340 0.004 0.000 0.235 81 R C 2.274 178.419 176.300 -0.257 0.000 1.127 81 R CA 1.711 57.696 56.100 -0.193 0.000 0.968 81 R CB -0.221 29.973 30.300 -0.177 0.000 0.861 81 R HN 0.566 nan 8.270 nan 0.000 0.440 82 K N -0.580 119.592 120.400 -0.380 0.000 2.057 82 K HA -0.145 4.177 4.320 0.004 0.000 0.206 82 K C 1.123 177.450 176.600 -0.454 0.000 1.050 82 K CA 1.511 57.487 56.287 -0.518 0.000 0.935 82 K CB 0.081 32.111 32.500 -0.784 0.000 0.715 82 K HN 0.325 nan 8.250 nan 0.000 0.439 83 H N -1.636 117.450 119.070 0.028 0.000 2.652 83 H HA 0.209 4.768 4.556 0.005 0.000 0.274 83 H C -0.801 174.704 175.328 0.295 0.000 1.021 83 H CA 0.131 56.263 56.048 0.141 0.000 1.187 83 H CB 0.337 30.123 29.762 0.041 0.000 1.505 83 H HN 0.283 nan 8.280 nan 0.000 0.530 84 H N -0.080 119.009 119.070 0.031 0.000 2.827 84 H HA -0.136 4.423 4.556 0.005 0.000 0.330 84 H C -0.429 174.956 175.328 0.095 0.000 1.236 84 H CA 0.148 56.226 56.048 0.051 0.000 1.165 84 H CB -1.597 28.195 29.762 0.050 0.000 1.532 84 H HN 0.388 nan 8.280 nan 0.000 0.434 85 L N 0.791 122.147 121.223 0.222 0.000 3.168 85 L HA 0.283 4.625 4.340 0.004 0.000 0.277 85 L C 0.261 177.285 176.870 0.258 0.000 1.308 85 L CA -0.063 54.905 54.840 0.212 0.000 0.976 85 L CB 0.816 43.001 42.059 0.211 0.000 1.383 85 L HN 0.290 nan 8.230 nan 0.000 0.572 86 C N -0.568 118.863 119.300 0.218 0.000 2.505 86 C HA 0.728 5.191 4.460 0.004 0.000 0.358 86 C C 1.220 176.299 174.990 0.149 0.000 1.226 86 C CA -0.785 58.372 59.018 0.231 0.000 1.900 86 C CB 1.509 29.344 27.740 0.158 0.000 2.306 86 C HN 0.572 nan 8.230 nan 0.000 0.512 87 G N 0.558 109.439 108.800 0.134 0.000 2.432 87 G HA2 0.289 4.251 3.960 0.004 0.000 0.239 87 G HA3 0.289 4.251 3.960 0.004 0.000 0.239 87 G C 0.177 175.128 174.900 0.084 0.000 1.291 87 G CA 0.100 45.259 45.100 0.098 0.000 0.863 87 G HN 0.908 nan 8.290 nan 0.000 0.560 88 E N -0.532 119.712 120.200 0.074 0.000 2.511 88 E HA 0.093 4.446 4.350 0.004 0.000 0.209 88 E C 0.976 177.607 176.600 0.052 0.000 0.986 88 E CA 0.228 56.666 56.400 0.062 0.000 0.974 88 E CB 0.750 30.489 29.700 0.066 0.000 1.030 88 E HN 0.626 nan 8.360 nan 0.000 0.490 89 T N -2.324 112.261 114.554 0.052 0.000 2.907 89 T HA 0.258 4.611 4.350 0.004 0.000 0.290 89 T C 0.864 175.590 174.700 0.044 0.000 1.066 89 T CA -0.772 61.354 62.100 0.043 0.000 1.012 89 T CB 2.078 70.970 68.868 0.040 0.000 1.184 89 T HN -0.201 nan 8.240 nan 0.000 0.522 90 E N 0.583 120.806 120.200 0.038 0.000 2.070 90 E HA -0.223 4.130 4.350 0.004 0.000 0.197 90 E C 1.886 178.514 176.600 0.047 0.000 1.004 90 E CA 2.172 58.596 56.400 0.040 0.000 0.805 90 E CB -0.356 29.364 29.700 0.033 0.000 0.744 90 E HN 0.839 nan 8.360 nan 0.000 0.451 91 E N 0.002 120.228 120.200 0.043 0.000 2.097 91 E HA -0.270 4.083 4.350 0.004 0.000 0.196 91 E C 1.993 178.628 176.600 0.059 0.000 1.000 91 E CA 1.651 58.078 56.400 0.046 0.000 0.804 91 E CB -0.096 29.624 29.700 0.032 0.000 0.740 91 E HN 0.413 nan 8.360 nan 0.000 0.454 92 E N -0.233 120.004 120.200 0.061 0.000 2.077 92 E HA -0.191 4.162 4.350 0.004 0.000 0.193 92 E C 2.262 178.913 176.600 0.085 0.000 0.989 92 E CA 0.969 57.414 56.400 0.075 0.000 0.800 92 E CB 0.004 29.748 29.700 0.074 0.000 0.746 92 E HN 0.238 nan 8.360 nan 0.000 0.452 93 R N 0.309 120.856 120.500 0.078 0.000 2.092 93 R HA -0.070 4.272 4.340 0.004 0.000 0.231 93 R C 2.419 178.768 176.300 0.081 0.000 1.119 93 R CA 0.909 57.059 56.100 0.083 0.000 0.970 93 R CB -0.369 29.976 30.300 0.074 0.000 0.864 93 R HN 0.239 nan 8.270 nan 0.000 0.440 94 I N 0.634 121.252 120.570 0.079 0.000 2.142 94 I HA -0.263 3.910 4.170 0.004 0.000 0.240 94 I C 2.648 178.832 176.117 0.111 0.000 1.078 94 I CA 1.391 62.740 61.300 0.082 0.000 1.343 94 I CB -0.317 37.727 38.000 0.074 0.000 1.046 94 I HN 0.102 nan 8.210 nan 0.000 0.405 95 R N 0.704 121.299 120.500 0.159 0.000 2.083 95 R HA -0.170 4.173 4.340 0.004 0.000 0.237 95 R C 2.489 178.905 176.300 0.193 0.000 1.137 95 R CA 1.668 57.940 56.100 0.286 0.000 0.951 95 R CB -0.489 29.970 30.300 0.265 0.000 0.851 95 R HN 0.402 nan 8.270 nan 0.000 0.434 96 A N 1.448 124.335 122.820 0.112 0.000 1.865 96 A HA -0.226 4.097 4.320 0.004 0.000 0.217 96 A C 1.588 179.177 177.584 0.007 0.000 1.191 96 A CA 2.012 54.056 52.037 0.011 0.000 0.623 96 A CB -0.571 18.416 19.000 -0.021 0.000 0.826 96 A HN 0.223 nan 8.150 nan 0.000 0.444 97 D N 0.199 120.631 120.400 0.053 0.000 2.106 97 D HA -0.172 4.471 4.640 0.004 0.000 0.191 97 D C 1.887 178.190 176.300 0.005 0.000 0.997 97 D CA 1.500 55.530 54.000 0.051 0.000 0.834 97 D CB -0.489 40.343 40.800 0.054 0.000 0.956 97 D HN 0.530 nan 8.370 nan 0.000 0.448 98 I N 0.400 120.961 120.570 -0.015 0.000 2.099 98 I HA -0.255 3.918 4.170 0.004 0.000 0.239 98 I C 2.532 178.560 176.117 -0.148 0.000 1.066 98 I CA 0.810 62.054 61.300 -0.093 0.000 1.324 98 I CB -0.414 37.513 38.000 -0.122 0.000 1.037 98 I HN -0.085 nan 8.210 nan 0.000 0.401 99 V N 0.830 120.648 119.914 -0.161 0.000 2.287 99 V HA -0.323 3.800 4.120 0.004 0.000 0.248 99 V C 2.558 178.580 176.094 -0.120 0.000 1.053 99 V CA 2.232 64.417 62.300 -0.192 0.000 1.027 99 V CB -0.648 31.073 31.823 -0.172 0.000 0.646 99 V HN 0.505 nan 8.190 nan 0.000 0.447 100 E N 0.140 120.294 120.200 -0.076 0.000 2.049 100 E HA -0.279 4.074 4.350 0.004 0.000 0.198 100 E C 2.082 178.680 176.600 -0.003 0.000 1.007 100 E CA 1.879 58.276 56.400 -0.005 0.000 0.809 100 E CB -0.161 29.586 29.700 0.079 0.000 0.749 100 E HN 0.663 nan 8.360 nan 0.000 0.450 101 N N 0.247 118.935 118.700 -0.019 0.000 2.080 101 N HA -0.203 4.540 4.740 0.004 0.000 0.189 101 N C 2.016 177.500 175.510 -0.043 0.000 1.036 101 N CA 1.326 54.361 53.050 -0.025 0.000 0.846 101 N CB -0.410 38.059 38.487 -0.030 0.000 1.015 101 N HN 0.191 nan 8.380 nan 0.000 0.423 102 Q N 1.510 121.254 119.800 -0.094 0.000 2.112 102 Q HA -0.104 4.238 4.340 0.004 0.000 0.206 102 Q C 2.009 177.997 176.000 -0.021 0.000 0.987 102 Q CA 1.278 57.012 55.803 -0.116 0.000 0.858 102 Q CB -0.340 28.242 28.738 -0.260 0.000 0.905 102 Q HN 0.102 nan 8.270 nan 0.000 0.420 103 V N 0.307 120.232 119.914 0.017 0.000 2.278 103 V HA -0.361 3.762 4.120 0.004 0.000 0.251 103 V C 2.325 178.462 176.094 0.073 0.000 1.062 103 V CA 2.202 64.539 62.300 0.062 0.000 1.038 103 V CB -0.642 31.181 31.823 -0.001 0.000 0.646 103 V HN 0.545 nan 8.190 nan 0.000 0.447 104 M N 0.081 119.709 119.600 0.046 0.000 2.117 104 M HA -0.166 4.316 4.480 0.004 0.000 0.262 104 M C 1.670 178.006 176.300 0.060 0.000 1.065 104 M CA 1.926 57.258 55.300 0.054 0.000 1.114 104 M CB -0.675 31.946 32.600 0.035 0.000 1.361 104 M HN 0.331 nan 8.290 nan 0.000 0.408 105 D N 0.112 120.536 120.400 0.039 0.000 2.103 105 D HA -0.179 4.464 4.640 0.004 0.000 0.190 105 D C 1.684 178.038 176.300 0.091 0.000 0.997 105 D CA 1.969 55.993 54.000 0.040 0.000 0.833 105 D CB -0.711 40.088 40.800 -0.001 0.000 0.961 105 D HN 0.562 nan 8.370 nan 0.000 0.447 106 N N 0.009 118.775 118.700 0.110 0.000 2.120 106 N HA -0.135 4.607 4.740 0.004 0.000 0.188 106 N C 1.857 177.556 175.510 0.315 0.000 1.024 106 N CA 0.701 53.879 53.050 0.213 0.000 0.852 106 N CB 0.035 38.615 38.487 0.155 0.000 1.003 106 N HN 0.077 nan 8.380 nan 0.000 0.424 107 R N 0.611 121.250 120.500 0.231 0.000 2.091 107 R HA -0.131 4.212 4.340 0.004 0.000 0.238 107 R C 1.741 178.137 176.300 0.160 0.000 1.136 107 R CA 1.350 57.575 56.100 0.208 0.000 0.959 107 R CB -0.058 30.338 30.300 0.160 0.000 0.856 107 R HN 0.156 nan 8.270 nan 0.000 0.437 108 M N 0.965 120.636 119.600 0.118 0.000 2.080 108 M HA -0.192 4.291 4.480 0.004 0.000 0.260 108 M C 2.168 178.505 176.300 0.061 0.000 1.068 108 M CA 1.777 57.120 55.300 0.073 0.000 1.109 108 M CB -1.159 31.473 32.600 0.053 0.000 1.342 108 M HN 0.246 nan 8.290 nan 0.000 0.405 109 Q N -0.206 119.666 119.800 0.120 0.000 2.135 109 Q HA -0.204 4.139 4.340 0.004 0.000 0.204 109 Q C 2.087 178.107 176.000 0.032 0.000 0.981 109 Q CA 1.297 57.193 55.803 0.155 0.000 0.856 109 Q CB -0.492 28.425 28.738 0.299 0.000 0.902 109 Q HN 0.349 nan 8.270 nan 0.000 0.425 110 L N 0.841 122.062 121.223 -0.004 0.000 1.988 110 L HA -0.147 4.195 4.340 0.004 0.000 0.207 110 L C 2.042 178.708 176.870 -0.340 0.000 1.071 110 L CA 1.569 56.211 54.840 -0.330 0.000 0.744 110 L CB -0.488 41.389 42.059 -0.303 0.000 0.893 110 L HN 0.199 nan 8.230 nan 0.000 0.433 111 I N -0.883 119.584 120.570 -0.172 0.000 2.113 111 I HA -0.431 3.741 4.170 0.004 0.000 0.242 111 I C 2.611 178.647 176.117 -0.134 0.000 1.064 111 I CA 2.199 63.358 61.300 -0.235 0.000 1.320 111 I CB -0.519 37.448 38.000 -0.055 0.000 1.028 111 I HN 0.363 nan 8.210 nan 0.000 0.406 112 M N -0.097 119.445 119.600 -0.097 0.000 2.143 112 M HA -0.259 4.224 4.480 0.004 0.000 0.258 112 M C 2.240 178.480 176.300 -0.099 0.000 1.071 112 M CA 1.853 57.114 55.300 -0.066 0.000 1.088 112 M CB -0.286 32.292 32.600 -0.037 0.000 1.360 112 M HN 0.281 nan 8.290 nan 0.000 0.404 113 L N -0.621 120.464 121.223 -0.230 0.000 2.068 113 L HA -0.092 4.251 4.340 0.004 0.000 0.204 113 L C 2.144 178.961 176.870 -0.089 0.000 1.076 113 L CA 1.767 56.459 54.840 -0.247 0.000 0.753 113 L CB -0.702 40.963 42.059 -0.657 0.000 0.910 113 L HN 0.297 nan 8.230 nan 0.000 0.439 114 C N -0.881 118.254 119.300 -0.274 0.000 2.437 114 C HA -0.059 4.404 4.460 0.004 0.000 0.283 114 C C 1.898 176.548 174.990 -0.566 0.000 1.424 114 C CA 0.173 58.939 59.018 -0.421 0.000 1.782 114 C CB -1.515 25.924 27.740 -0.503 0.000 1.833 114 C HN 0.553 nan 8.230 nan 0.000 0.532 115 Y N 1.395 121.513 120.300 -0.303 0.000 2.571 115 Y HA 0.166 4.719 4.550 0.004 0.000 0.275 115 Y C 0.730 176.548 175.900 -0.138 0.000 1.179 115 Y CA -0.235 57.722 58.100 -0.239 0.000 1.242 115 Y CB -0.492 37.817 38.460 -0.252 0.000 1.126 115 Y HN 0.489 nan 8.280 nan 0.000 0.524 116 N N -0.124 118.583 118.700 0.011 0.000 2.342 116 N HA 0.248 4.991 4.740 0.004 0.000 0.293 116 N C -2.270 173.274 175.510 0.056 0.000 1.026 116 N CA -2.042 51.032 53.050 0.041 0.000 0.857 116 N CB 2.045 40.556 38.487 0.039 0.000 1.256 116 N HN -0.263 nan 8.380 nan 0.000 0.484 117 P HA -0.092 nan 4.420 nan 0.000 0.231 117 P C -0.232 177.115 177.300 0.078 0.000 1.158 117 P CA 1.020 64.151 63.100 0.053 0.000 0.763 117 P CB 0.256 31.980 31.700 0.040 0.000 0.805 118 D N -2.088 118.363 120.400 0.084 0.000 2.363 118 D HA 0.059 4.702 4.640 0.004 0.000 0.214 118 D C 1.260 177.630 176.300 0.116 0.000 1.093 118 D CA -0.488 53.561 54.000 0.081 0.000 0.837 118 D CB -0.565 40.264 40.800 0.048 0.000 0.948 118 D HN -0.151 nan 8.370 nan 0.000 0.507 119 F N 1.792 121.732 119.950 -0.018 0.000 2.067 119 F HA -0.389 4.141 4.527 0.004 0.000 0.295 119 F C 2.185 177.986 175.800 0.001 0.000 1.142 119 F CA 2.103 60.089 58.000 -0.024 0.000 1.230 119 F CB -0.399 38.591 39.000 -0.016 0.000 0.941 119 F HN -0.087 nan 8.300 nan 0.000 0.518 120 E N 0.328 120.553 120.200 0.041 0.000 2.113 120 E HA -0.261 4.092 4.350 0.004 0.000 0.210 120 E C 1.935 178.474 176.600 -0.102 0.000 1.040 120 E CA 2.367 58.733 56.400 -0.057 0.000 0.847 120 E CB -0.262 29.485 29.700 0.077 0.000 0.755 120 E HN 0.441 nan 8.360 nan 0.000 0.459 121 K N -0.262 120.113 120.400 -0.042 0.000 2.400 121 K HA 0.068 4.391 4.320 0.004 0.000 0.194 121 K C 1.774 178.348 176.600 -0.043 0.000 1.033 121 K CA 0.320 56.587 56.287 -0.033 0.000 1.021 121 K CB 0.349 32.847 32.500 -0.004 0.000 0.808 121 K HN 0.220 nan 8.250 nan 0.000 0.505 122 Q N 0.895 120.654 119.800 -0.068 0.000 2.259 122 Q HA 0.011 4.353 4.340 0.004 0.000 0.201 122 Q C 2.001 177.954 176.000 -0.078 0.000 0.938 122 Q CA 0.570 56.341 55.803 -0.053 0.000 0.872 122 Q CB 0.018 28.735 28.738 -0.036 0.000 0.971 122 Q HN 0.264 nan 8.270 nan 0.000 0.494 123 K N 1.234 121.502 120.400 -0.220 0.000 2.077 123 K HA -0.197 4.126 4.320 0.004 0.000 0.213 123 K C -0.904 175.689 176.600 -0.011 0.000 1.051 123 K CA 1.884 58.053 56.287 -0.197 0.000 0.929 123 K CB -0.708 31.500 32.500 -0.487 0.000 0.715 123 K HN 0.059 nan 8.250 nan 0.000 0.451 124 P HA -0.158 nan 4.420 nan 0.000 0.221 124 P C 0.345 177.665 177.300 0.034 0.000 1.145 124 P CA 1.265 64.364 63.100 -0.002 0.000 0.795 124 P CB 0.008 31.696 31.700 -0.020 0.000 0.775 125 E N -1.807 118.426 120.200 0.055 0.000 2.216 125 E HA -0.038 4.314 4.350 0.004 0.000 0.192 125 E C 1.824 178.479 176.600 0.092 0.000 0.973 125 E CA 0.431 56.866 56.400 0.059 0.000 0.851 125 E CB -0.859 28.875 29.700 0.056 0.000 0.804 125 E HN 0.296 nan 8.360 nan 0.000 0.477 126 F N 2.455 122.402 119.950 -0.006 0.000 2.113 126 F HA -0.086 4.443 4.527 0.004 0.000 0.297 126 F C 2.155 177.994 175.800 0.064 0.000 1.103 126 F CA 1.012 59.020 58.000 0.013 0.000 1.248 126 F CB -0.306 38.677 39.000 -0.028 0.000 0.999 126 F HN -0.145 nan 8.300 nan 0.000 0.475 127 L N 0.814 122.165 121.223 0.214 0.000 2.103 127 L HA -0.327 4.015 4.340 0.004 0.000 0.215 127 L C 2.249 179.117 176.870 -0.003 0.000 1.080 127 L CA 1.955 56.873 54.840 0.130 0.000 0.764 127 L CB -0.744 41.389 42.059 0.124 0.000 0.890 127 L HN 0.241 nan 8.230 nan 0.000 0.435 128 K N -0.983 119.404 120.400 -0.021 0.000 2.432 128 K HA -0.045 4.277 4.320 0.004 0.000 0.196 128 K C 1.875 178.431 176.600 -0.073 0.000 1.038 128 K CA 1.440 57.709 56.287 -0.029 0.000 0.986 128 K CB -0.293 32.199 32.500 -0.013 0.000 0.782 128 K HN 0.467 nan 8.250 nan 0.000 0.485 129 T N -0.731 113.726 114.554 -0.161 0.000 3.043 129 T HA 0.042 4.394 4.350 0.004 0.000 0.263 129 T C 1.987 176.566 174.700 -0.202 0.000 1.094 129 T CA 0.158 62.139 62.100 -0.199 0.000 1.127 129 T CB -0.331 68.333 68.868 -0.339 0.000 0.905 129 T HN 0.054 nan 8.240 nan 0.000 0.490 130 I N 2.355 122.804 120.570 -0.201 0.000 2.091 130 I HA -0.103 4.070 4.170 0.004 0.000 0.239 130 I C -0.471 175.613 176.117 -0.055 0.000 1.061 130 I CA 1.484 62.713 61.300 -0.119 0.000 1.317 130 I CB -1.294 36.722 38.000 0.026 0.000 1.031 130 I HN 0.229 nan 8.210 nan 0.000 0.401 131 P HA -0.239 nan 4.420 nan 0.000 0.216 131 P C 1.473 178.807 177.300 0.056 0.000 1.154 131 P CA 1.644 64.825 63.100 0.136 0.000 0.865 131 P CB -0.040 31.751 31.700 0.152 0.000 0.789 132 E N 0.167 120.360 120.200 -0.012 0.000 2.051 132 E HA -0.224 4.128 4.350 0.004 0.000 0.192 132 E C 1.786 178.303 176.600 -0.138 0.000 0.991 132 E CA 1.354 57.721 56.400 -0.056 0.000 0.799 132 E CB -0.187 29.474 29.700 -0.065 0.000 0.748 132 E HN 0.179 nan 8.360 nan 0.000 0.449 133 K N -0.220 120.074 120.400 -0.177 0.000 2.063 133 K HA -0.152 4.171 4.320 0.004 0.000 0.208 133 K C 2.172 178.632 176.600 -0.234 0.000 1.048 133 K CA 1.511 57.659 56.287 -0.232 0.000 0.928 133 K CB -0.124 32.208 32.500 -0.279 0.000 0.713 133 K HN 0.215 nan 8.250 nan 0.000 0.442 134 M N 1.249 120.671 119.600 -0.297 0.000 2.175 134 M HA -0.091 4.392 4.480 0.004 0.000 0.264 134 M C 2.160 177.969 176.300 -0.818 0.000 1.063 134 M CA 1.464 56.464 55.300 -0.500 0.000 1.119 134 M CB -0.732 31.499 32.600 -0.616 0.000 1.377 134 M HN 0.085 nan 8.290 nan 0.000 0.415 135 K N 0.867 120.823 120.400 -0.740 0.000 2.063 135 K HA -0.147 4.176 4.320 0.004 0.000 0.208 135 K C 1.935 178.420 176.600 -0.192 0.000 1.048 135 K CA 1.244 57.311 56.287 -0.367 0.000 0.928 135 K CB -0.125 32.399 32.500 0.039 0.000 0.713 135 K HN 0.271 nan 8.250 nan 0.000 0.442 136 L N -0.434 120.662 121.223 -0.210 0.000 2.017 136 L HA -0.192 4.151 4.340 0.004 0.000 0.208 136 L C 2.324 179.112 176.870 -0.137 0.000 1.073 136 L CA 1.327 56.050 54.840 -0.196 0.000 0.745 136 L CB -0.762 41.113 42.059 -0.307 0.000 0.894 136 L HN 0.161 nan 8.230 nan 0.000 0.432 137 Y N -0.251 119.988 120.300 -0.102 0.000 2.165 137 Y HA -0.274 4.278 4.550 0.005 0.000 0.286 137 Y C 3.134 179.056 175.900 0.037 0.000 1.155 137 Y CA 1.738 59.864 58.100 0.042 0.000 1.164 137 Y CB -0.710 37.751 38.460 0.002 0.000 0.978 137 Y HN 0.117 nan 8.280 nan 0.000 0.513 138 S N -0.159 115.567 115.700 0.044 0.000 2.359 138 S HA -0.206 4.266 4.470 0.004 0.000 0.224 138 S C 1.874 176.506 174.600 0.053 0.000 1.035 138 S CA 1.703 59.921 58.200 0.029 0.000 1.018 138 S CB -0.228 63.016 63.200 0.073 0.000 0.876 138 S HN 0.551 nan 8.310 nan 0.000 0.448 139 E N -0.560 119.680 120.200 0.066 0.000 2.208 139 E HA -0.088 4.265 4.350 0.004 0.000 0.193 139 E C 1.750 178.386 176.600 0.060 0.000 0.988 139 E CA 0.720 57.156 56.400 0.060 0.000 0.828 139 E CB -0.263 29.473 29.700 0.060 0.000 0.763 139 E HN 0.640 nan 8.360 nan 0.000 0.478 140 F N 1.734 121.660 119.950 -0.041 0.000 2.084 140 F HA -0.145 4.384 4.527 0.003 0.000 0.296 140 F C 2.190 177.944 175.800 -0.077 0.000 1.111 140 F CA 0.953 58.938 58.000 -0.024 0.000 1.224 140 F CB -0.235 38.782 39.000 0.028 0.000 0.991 140 F HN -0.059 nan 8.300 nan 0.000 0.471 141 L N 0.209 121.329 121.223 -0.172 0.000 2.046 141 L HA 0.102 4.444 4.340 0.004 0.000 0.208 141 L C 1.902 178.570 176.870 -0.337 0.000 1.077 141 L CA 1.628 56.172 54.840 -0.494 0.000 0.747 141 L CB -1.169 40.444 42.059 -0.742 0.000 0.896 141 L HN 0.518 nan 8.230 nan 0.000 0.432 142 G N -0.646 108.032 108.800 -0.203 0.000 2.620 142 G HA2 -0.412 3.550 3.960 0.004 0.000 0.315 142 G HA3 -0.412 3.550 3.960 0.004 0.000 0.315 142 G C 0.897 175.715 174.900 -0.138 0.000 1.179 142 G CA 0.571 45.588 45.100 -0.139 0.000 0.971 142 G HN 0.245 nan 8.290 nan 0.000 0.544 143 K N 1.490 121.807 120.400 -0.137 0.000 2.414 143 K HA 0.239 4.562 4.320 0.004 0.000 0.204 143 K C 1.093 177.604 176.600 -0.147 0.000 1.026 143 K CA -0.141 56.073 56.287 -0.122 0.000 1.108 143 K CB 0.615 33.062 32.500 -0.088 0.000 0.855 143 K HN 0.462 nan 8.250 nan 0.000 0.517 144 R N 1.858 122.246 120.500 -0.186 0.000 2.438 144 R HA 0.054 4.396 4.340 0.004 0.000 0.287 144 R C -1.318 174.825 176.300 -0.261 0.000 1.077 144 R CA -1.211 54.775 56.100 -0.191 0.000 1.034 144 R CB 0.520 30.697 30.300 -0.204 0.000 0.993 144 R HN -0.077 nan 8.270 nan 0.000 0.459 145 P HA -0.131 nan 4.420 nan 0.000 0.217 145 P C -0.585 176.222 177.300 -0.822 0.000 1.151 145 P CA 1.318 64.018 63.100 -0.667 0.000 0.828 145 P CB 0.294 31.540 31.700 -0.756 0.000 0.788 146 W N -2.975 118.364 121.300 0.065 0.000 2.975 146 W HA 0.426 5.088 4.660 0.004 0.000 0.342 146 W C 0.940 177.464 176.519 0.008 0.000 1.168 146 W CA -0.985 56.454 57.345 0.157 0.000 1.141 146 W CB 0.056 29.626 29.460 0.184 0.000 1.445 146 W HN -0.337 nan 8.180 nan 0.000 0.560 147 F N 1.150 121.261 119.950 0.268 0.000 2.250 147 F HA -0.151 4.378 4.527 0.004 0.000 0.301 147 F C 2.092 177.958 175.800 0.111 0.000 1.077 147 F CA 2.107 60.177 58.000 0.117 0.000 1.348 147 F CB -0.366 38.682 39.000 0.080 0.000 1.040 147 F HN 0.465 nan 8.300 nan 0.000 0.509 148 A N -1.002 121.988 122.820 0.283 0.000 2.390 148 A HA 0.624 4.947 4.320 0.004 0.000 0.232 148 A C 1.108 178.759 177.584 0.111 0.000 1.233 148 A CA 0.657 52.797 52.037 0.172 0.000 0.907 148 A CB -0.509 18.574 19.000 0.139 0.000 0.967 148 A HN 0.440 nan 8.150 nan 0.000 0.512 149 G N -0.534 108.340 108.800 0.124 0.000 2.291 149 G HA2 0.062 4.024 3.960 0.004 0.000 0.249 149 G HA3 0.062 4.024 3.960 0.004 0.000 0.249 149 G C -0.644 174.373 174.900 0.195 0.000 1.340 149 G CA 0.064 45.225 45.100 0.102 0.000 1.017 149 G HN -0.063 nan 8.290 nan 0.000 0.470 150 D N 0.753 121.262 120.400 0.182 0.000 2.349 150 D HA 0.231 4.874 4.640 0.004 0.000 0.224 150 D C 0.641 177.166 176.300 0.374 0.000 1.029 150 D CA 0.839 54.987 54.000 0.247 0.000 0.879 150 D CB 0.180 41.059 40.800 0.132 0.000 0.906 150 D HN 0.263 nan 8.370 nan 0.000 0.528 151 K N 0.107 120.681 120.400 0.289 0.000 2.316 151 K HA 0.411 4.734 4.320 0.004 0.000 0.251 151 K C -0.744 175.767 176.600 -0.147 0.000 0.934 151 K CA -0.931 55.411 56.287 0.091 0.000 0.802 151 K CB 3.078 35.612 32.500 0.057 0.000 1.171 151 K HN -0.222 nan 8.250 nan 0.000 0.426 152 V N 2.513 122.056 119.914 -0.618 0.000 2.763 152 V HA 0.045 4.168 4.120 0.004 0.000 0.306 152 V C 0.596 176.550 176.094 -0.233 0.000 1.059 152 V CA 0.512 62.332 62.300 -0.799 0.000 1.138 152 V CB 0.945 32.162 31.823 -1.010 0.000 0.940 152 V HN 1.045 nan 8.190 nan 0.000 0.489 153 T N 1.386 115.883 114.554 -0.094 0.000 2.804 153 T HA 0.404 4.757 4.350 0.004 0.000 0.290 153 T C 0.507 175.301 174.700 0.156 0.000 1.099 153 T CA -0.043 62.083 62.100 0.043 0.000 1.011 153 T CB 1.093 69.971 68.868 0.018 0.000 1.291 153 T HN 0.582 nan 8.240 nan 0.000 0.523 154 Y N 0.847 121.247 120.300 0.167 0.000 2.497 154 Y HA 0.129 4.680 4.550 0.003 0.000 0.292 154 Y C 1.888 177.932 175.900 0.241 0.000 1.137 154 Y CA 0.869 59.091 58.100 0.204 0.000 1.285 154 Y CB -1.270 37.205 38.460 0.025 0.000 0.991 154 Y HN 0.400 nan 8.280 nan 0.000 0.556 155 V N -2.119 117.510 119.914 -0.475 0.000 2.719 155 V HA -0.141 3.981 4.120 0.004 0.000 0.252 155 V C 1.754 177.800 176.094 -0.080 0.000 1.065 155 V CA 1.644 63.737 62.300 -0.345 0.000 1.086 155 V CB -0.510 31.076 31.823 -0.395 0.000 0.700 155 V HN 0.305 nan 8.190 nan 0.000 0.467 156 D N 0.871 121.313 120.400 0.070 0.000 2.178 156 D HA -0.136 4.507 4.640 0.004 0.000 0.201 156 D C 1.920 178.182 176.300 -0.063 0.000 0.980 156 D CA 1.639 55.764 54.000 0.208 0.000 0.842 156 D CB -0.213 40.769 40.800 0.304 0.000 0.948 156 D HN 0.576 nan 8.370 nan 0.000 0.472 157 F N 0.814 120.717 119.950 -0.078 0.000 2.234 157 F HA -0.021 4.509 4.527 0.004 0.000 0.299 157 F C 2.437 178.195 175.800 -0.070 0.000 1.087 157 F CA 0.425 58.342 58.000 -0.138 0.000 1.340 157 F CB -0.496 38.529 39.000 0.042 0.000 1.031 157 F HN -0.092 nan 8.300 nan 0.000 0.500 158 L N -0.652 120.641 121.223 0.117 0.000 2.068 158 L HA -0.081 4.262 4.340 0.004 0.000 0.204 158 L C 2.762 179.588 176.870 -0.073 0.000 1.076 158 L CA 1.002 55.864 54.840 0.038 0.000 0.753 158 L CB -1.070 41.004 42.059 0.024 0.000 0.910 158 L HN 0.114 nan 8.230 nan 0.000 0.439 159 A N -0.198 122.504 122.820 -0.197 0.000 1.865 159 A HA -0.325 3.998 4.320 0.004 0.000 0.217 159 A C 2.232 179.732 177.584 -0.141 0.000 1.191 159 A CA 1.964 53.763 52.037 -0.397 0.000 0.623 159 A CB -1.157 17.297 19.000 -0.910 0.000 0.826 159 A HN 0.484 nan 8.150 nan 0.000 0.444 160 Y N 1.179 121.452 120.300 -0.043 0.000 2.102 160 Y HA -0.332 4.221 4.550 0.004 0.000 0.280 160 Y C 2.064 177.963 175.900 -0.000 0.000 1.178 160 Y CA 2.495 60.574 58.100 -0.035 0.000 1.146 160 Y CB -0.616 37.414 38.460 -0.716 0.000 0.968 160 Y HN 0.485 nan 8.280 nan 0.000 0.504 161 D N -0.209 120.092 120.400 -0.166 0.000 2.097 161 D HA -0.212 4.431 4.640 0.004 0.000 0.195 161 D C 2.039 178.269 176.300 -0.117 0.000 0.989 161 D CA 1.666 55.596 54.000 -0.117 0.000 0.827 161 D CB -0.480 40.406 40.800 0.144 0.000 0.966 161 D HN 0.403 nan 8.370 nan 0.000 0.456 162 I N -0.015 120.507 120.570 -0.080 0.000 2.315 162 I HA -0.078 4.094 4.170 0.004 0.000 0.248 162 I C 2.052 178.189 176.117 0.033 0.000 1.117 162 I CA 0.904 62.211 61.300 0.011 0.000 1.404 162 I CB -0.165 37.848 38.000 0.021 0.000 1.071 162 I HN 0.135 nan 8.210 nan 0.000 0.419 163 L N -0.137 121.004 121.223 -0.136 0.000 2.156 163 L HA -0.169 4.173 4.340 0.004 0.000 0.208 163 L C 2.140 179.026 176.870 0.026 0.000 1.095 163 L CA 1.489 56.273 54.840 -0.094 0.000 0.770 163 L CB -0.659 41.325 42.059 -0.124 0.000 0.914 163 L HN 0.279 nan 8.230 nan 0.000 0.439 164 D N -0.236 120.102 120.400 -0.104 0.000 2.097 164 D HA -0.199 4.443 4.640 0.004 0.000 0.197 164 D C 2.187 178.551 176.300 0.107 0.000 0.984 164 D CA 1.373 55.338 54.000 -0.058 0.000 0.826 164 D CB 0.100 40.669 40.800 -0.385 0.000 0.973 164 D HN 0.275 nan 8.370 nan 0.000 0.460 165 Q N -1.165 118.681 119.800 0.078 0.000 2.050 165 Q HA -0.189 4.153 4.340 0.004 0.000 0.202 165 Q C 2.186 178.316 176.000 0.217 0.000 0.980 165 Q CA 1.329 57.204 55.803 0.121 0.000 0.840 165 Q CB -0.339 28.430 28.738 0.050 0.000 0.898 165 Q HN 0.463 nan 8.270 nan 0.000 0.424 166 Y N -0.396 120.005 120.300 0.167 0.000 2.242 166 Y HA -0.243 4.310 4.550 0.004 0.000 0.291 166 Y C 2.461 178.542 175.900 0.302 0.000 1.137 166 Y CA 1.607 59.842 58.100 0.225 0.000 1.181 166 Y CB -0.214 38.334 38.460 0.146 0.000 0.989 166 Y HN 0.267 nan 8.280 nan 0.000 0.527 167 H N 0.033 119.276 119.070 0.288 0.000 2.387 167 H HA -0.175 4.384 4.556 0.004 0.000 0.299 167 H C 1.970 177.426 175.328 0.214 0.000 1.099 167 H CA 2.065 58.242 56.048 0.216 0.000 1.315 167 H CB -0.436 29.420 29.762 0.156 0.000 1.380 167 H HN 0.321 nan 8.280 nan 0.000 0.513 168 I N -1.051 119.645 120.570 0.210 0.000 2.315 168 I HA -0.213 3.959 4.170 0.004 0.000 0.248 168 I C 2.001 178.322 176.117 0.339 0.000 1.117 168 I CA 0.920 62.338 61.300 0.196 0.000 1.404 168 I CB -0.272 37.863 38.000 0.226 0.000 1.071 168 I HN 0.187 nan 8.210 nan 0.000 0.419 169 F N 1.373 121.447 119.950 0.208 0.000 2.206 169 F HA -0.069 4.461 4.527 0.005 0.000 0.298 169 F C 1.186 177.007 175.800 0.035 0.000 1.090 169 F CA 0.927 58.927 58.000 0.000 0.000 1.323 169 F CB 0.447 39.189 39.000 -0.430 0.000 1.028 169 F HN -0.085 nan 8.300 nan 0.000 0.492 170 E N -0.026 120.272 120.200 0.165 0.000 2.621 170 E HA 0.278 4.630 4.350 0.004 0.000 0.263 170 E C -2.163 174.522 176.600 0.141 0.000 1.033 170 E CA -2.857 53.597 56.400 0.090 0.000 0.778 170 E CB 0.952 30.755 29.700 0.171 0.000 1.426 170 E HN -0.085 nan 8.360 nan 0.000 0.394 171 P HA -0.185 nan 4.420 nan 0.000 0.217 171 P C 0.447 177.847 177.300 0.166 0.000 1.151 171 P CA 1.128 64.215 63.100 -0.021 0.000 0.849 171 P CB 0.399 32.056 31.700 -0.072 0.000 0.787 172 K N -0.878 119.613 120.400 0.151 0.000 2.487 172 K HA -0.007 4.316 4.320 0.004 0.000 0.192 172 K C 1.806 178.528 176.600 0.203 0.000 1.027 172 K CA 0.472 56.857 56.287 0.163 0.000 1.054 172 K CB -1.493 31.067 32.500 0.099 0.000 0.824 172 K HN 0.332 nan 8.250 nan 0.000 0.510 173 C N -0.688 118.769 119.300 0.261 0.000 2.449 173 C HA 0.102 4.565 4.460 0.004 0.000 0.283 173 C C 1.225 176.406 174.990 0.318 0.000 1.453 173 C CA -0.038 59.146 59.018 0.276 0.000 1.779 173 C CB -0.854 27.056 27.740 0.284 0.000 1.779 173 C HN 0.188 nan 8.230 nan 0.000 0.546 174 L N 0.700 122.089 121.223 0.276 0.000 2.808 174 L HA 0.297 4.640 4.340 0.004 0.000 0.246 174 L C 1.647 178.644 176.870 0.211 0.000 1.153 174 L CA 0.793 55.784 54.840 0.253 0.000 0.956 174 L CB -0.361 41.718 42.059 0.034 0.000 1.270 174 L HN 0.138 nan 8.230 nan 0.000 0.528 175 D N 0.651 121.149 120.400 0.164 0.000 2.117 175 D HA -0.058 4.584 4.640 0.004 0.000 0.198 175 D C 2.061 178.340 176.300 -0.035 0.000 0.982 175 D CA 1.431 55.472 54.000 0.069 0.000 0.828 175 D CB 0.260 41.099 40.800 0.066 0.000 0.967 175 D HN 0.276 nan 8.370 nan 0.000 0.464 176 A N -0.409 122.308 122.820 -0.172 0.000 2.235 176 A HA 0.041 4.364 4.320 0.004 0.000 0.208 176 A C 0.176 177.338 177.584 -0.702 0.000 1.172 176 A CA 0.109 51.835 52.037 -0.518 0.000 0.786 176 A CB -0.462 18.070 19.000 -0.780 0.000 0.804 176 A HN 0.112 nan 8.150 nan 0.000 0.479 177 F N -0.505 119.458 119.950 0.022 0.000 2.523 177 F HA 0.306 4.836 4.527 0.005 0.000 0.322 177 F C -1.677 174.132 175.800 0.015 0.000 1.361 177 F CA -2.240 55.771 58.000 0.019 0.000 1.151 177 F CB 0.873 39.891 39.000 0.030 0.000 1.391 177 F HN 0.002 nan 8.300 nan 0.000 0.566 178 P HA -0.269 nan 4.420 nan 0.000 0.218 178 P C 1.225 178.572 177.300 0.078 0.000 1.152 178 P CA 1.708 64.853 63.100 0.074 0.000 0.857 178 P CB 0.148 31.866 31.700 0.030 0.000 0.787 179 N N 0.207 118.956 118.700 0.082 0.000 2.381 179 N HA -0.114 4.629 4.740 0.004 0.000 0.182 179 N C 1.753 177.315 175.510 0.086 0.000 1.025 179 N CA 0.979 54.055 53.050 0.043 0.000 0.888 179 N CB -1.476 37.008 38.487 -0.005 0.000 0.965 179 N HN 0.253 nan 8.380 nan 0.000 0.438 180 L N 0.129 121.429 121.223 0.127 0.000 2.068 180 L HA 0.042 4.384 4.340 0.004 0.000 0.204 180 L C 2.477 179.461 176.870 0.189 0.000 1.076 180 L CA 0.954 55.899 54.840 0.175 0.000 0.753 180 L CB -0.352 41.782 42.059 0.124 0.000 0.910 180 L HN 0.062 nan 8.230 nan 0.000 0.439 181 K N 0.275 120.743 120.400 0.114 0.000 2.057 181 K HA -0.178 4.145 4.320 0.004 0.000 0.207 181 K C 1.654 178.302 176.600 0.079 0.000 1.049 181 K CA 1.694 58.025 56.287 0.072 0.000 0.931 181 K CB -0.216 32.316 32.500 0.053 0.000 0.714 181 K HN 0.275 nan 8.250 nan 0.000 0.440 182 D N 0.306 120.749 120.400 0.072 0.000 2.178 182 D HA -0.159 4.484 4.640 0.004 0.000 0.201 182 D C 1.526 177.846 176.300 0.032 0.000 0.980 182 D CA 0.763 54.780 54.000 0.029 0.000 0.842 182 D CB -0.240 40.560 40.800 -0.000 0.000 0.948 182 D HN 0.090 nan 8.370 nan 0.000 0.472 183 F N 1.310 121.253 119.950 -0.011 0.000 2.075 183 F HA -0.105 4.424 4.527 0.005 0.000 0.297 183 F C 1.988 177.891 175.800 0.172 0.000 1.113 183 F CA 1.196 59.214 58.000 0.030 0.000 1.218 183 F CB -0.370 38.666 39.000 0.061 0.000 0.984 183 F HN -0.120 nan 8.300 nan 0.000 0.472 184 L N 0.124 121.393 121.223 0.077 0.000 1.990 184 L HA -0.271 4.071 4.340 0.004 0.000 0.213 184 L C 2.799 179.718 176.870 0.081 0.000 1.072 184 L CA 1.616 56.550 54.840 0.157 0.000 0.755 184 L CB -1.573 40.621 42.059 0.225 0.000 0.889 184 L HN 0.307 nan 8.230 nan 0.000 0.432 185 A N -0.240 122.604 122.820 0.041 0.000 1.933 185 A HA -0.239 4.083 4.320 0.004 0.000 0.218 185 A C 2.446 180.004 177.584 -0.043 0.000 1.175 185 A CA 1.683 53.730 52.037 0.017 0.000 0.628 185 A CB -0.585 18.426 19.000 0.018 0.000 0.814 185 A HN 0.335 nan 8.150 nan 0.000 0.444 186 R N -1.994 118.448 120.500 -0.098 0.000 2.115 186 R HA -0.102 4.240 4.340 0.004 0.000 0.230 186 R C 1.883 178.144 176.300 -0.065 0.000 1.111 186 R CA 1.396 57.428 56.100 -0.113 0.000 0.976 186 R CB -0.341 29.814 30.300 -0.241 0.000 0.870 186 R HN 0.522 nan 8.270 nan 0.000 0.445 187 F N 1.903 121.684 119.950 -0.283 0.000 2.075 187 F HA -0.153 4.376 4.527 0.004 0.000 0.297 187 F C 1.931 177.541 175.800 -0.318 0.000 1.113 187 F CA 1.797 59.581 58.000 -0.360 0.000 1.218 187 F CB -0.106 38.479 39.000 -0.691 0.000 0.984 187 F HN 0.034 nan 8.300 nan 0.000 0.472 188 E N -0.213 119.821 120.200 -0.276 0.000 2.085 188 E HA -0.209 4.143 4.350 0.004 0.000 0.194 188 E C 2.373 178.865 176.600 -0.180 0.000 0.994 188 E CA 1.038 57.317 56.400 -0.201 0.000 0.801 188 E CB -0.880 28.802 29.700 -0.030 0.000 0.743 188 E HN 0.563 nan 8.360 nan 0.000 0.453 189 G N 1.433 110.153 108.800 -0.133 0.000 2.564 189 G HA2 -0.161 3.802 3.960 0.004 0.000 0.217 189 G HA3 -0.161 3.802 3.960 0.004 0.000 0.217 189 G C 0.713 175.553 174.900 -0.099 0.000 1.120 189 G CA 0.187 45.234 45.100 -0.088 0.000 0.752 189 G HN 0.032 nan 8.290 nan 0.000 0.558 190 L N 0.093 121.211 121.223 -0.176 0.000 2.380 190 L HA 0.171 4.514 4.340 0.004 0.000 0.273 190 L C 1.825 178.620 176.870 -0.126 0.000 1.138 190 L CA -0.517 54.228 54.840 -0.159 0.000 0.832 190 L CB 1.144 43.032 42.059 -0.286 0.000 1.124 190 L HN 0.120 nan 8.230 nan 0.000 0.454 191 K N 2.846 123.184 120.400 -0.103 0.000 2.015 191 K HA -0.224 4.099 4.320 0.004 0.000 0.220 191 K C 1.574 178.122 176.600 -0.086 0.000 1.055 191 K CA 1.935 58.164 56.287 -0.096 0.000 0.951 191 K CB 0.140 32.575 32.500 -0.108 0.000 0.725 191 K HN 0.508 nan 8.250 nan 0.000 0.449 192 K N 0.181 120.516 120.400 -0.107 0.000 2.296 192 K HA -0.037 4.285 4.320 0.004 0.000 0.200 192 K C 2.110 178.727 176.600 0.029 0.000 1.048 192 K CA 0.638 56.894 56.287 -0.050 0.000 0.966 192 K CB -0.006 32.442 32.500 -0.087 0.000 0.754 192 K HN 0.295 nan 8.250 nan 0.000 0.466 193 I N 1.178 121.743 120.570 -0.008 0.000 2.233 193 I HA -0.136 4.037 4.170 0.004 0.000 0.243 193 I C 2.523 178.646 176.117 0.010 0.000 1.093 193 I CA 0.932 62.240 61.300 0.014 0.000 1.380 193 I CB -1.218 36.647 38.000 -0.227 0.000 1.067 193 I HN 0.113 nan 8.210 nan 0.000 0.413 194 S N 0.885 116.551 115.700 -0.057 0.000 2.353 194 S HA -0.187 4.285 4.470 0.004 0.000 0.222 194 S C 2.273 176.843 174.600 -0.050 0.000 1.035 194 S CA 1.753 59.912 58.200 -0.067 0.000 1.025 194 S CB -0.219 62.942 63.200 -0.066 0.000 0.902 194 S HN 0.479 nan 8.310 nan 0.000 0.440 195 A N 0.397 123.209 122.820 -0.014 0.000 1.865 195 A HA -0.142 4.181 4.320 0.004 0.000 0.217 195 A C 2.057 179.673 177.584 0.052 0.000 1.191 195 A CA 2.043 54.086 52.037 0.011 0.000 0.623 195 A CB -1.416 17.596 19.000 0.021 0.000 0.826 195 A HN 0.754 nan 8.150 nan 0.000 0.444 196 Y N 0.312 120.602 120.300 -0.017 0.000 2.128 196 Y HA -0.228 4.325 4.550 0.005 0.000 0.284 196 Y C 2.313 178.207 175.900 -0.010 0.000 1.154 196 Y CA 2.081 60.205 58.100 0.040 0.000 1.149 196 Y CB -0.435 38.089 38.460 0.107 0.000 0.976 196 Y HN 0.300 nan 8.280 nan 0.000 0.505 197 M N -0.280 119.116 119.600 -0.339 0.000 2.435 197 M HA -0.203 4.280 4.480 0.004 0.000 0.262 197 M C 0.893 176.863 176.300 -0.551 0.000 1.065 197 M CA 1.784 56.559 55.300 -0.875 0.000 1.076 197 M CB -0.169 32.027 32.600 -0.674 0.000 1.403 197 M HN 0.175 nan 8.290 nan 0.000 0.454 198 K N -0.746 119.500 120.400 -0.257 0.000 2.374 198 K HA 0.119 4.441 4.320 0.004 0.000 0.202 198 K C 0.693 177.248 176.600 -0.076 0.000 1.040 198 K CA -0.136 56.069 56.287 -0.135 0.000 1.085 198 K CB 0.444 32.892 32.500 -0.087 0.000 0.873 198 K HN 0.160 nan 8.250 nan 0.000 0.539 199 S N -0.105 115.544 115.700 -0.085 0.000 2.645 199 S HA 0.096 4.569 4.470 0.004 0.000 0.266 199 S C 1.375 175.968 174.600 -0.012 0.000 1.258 199 S CA -0.194 57.989 58.200 -0.028 0.000 0.990 199 S CB 1.399 64.606 63.200 0.012 0.000 0.967 199 S HN 0.199 nan 8.310 nan 0.000 0.556 200 S N 1.259 116.966 115.700 0.011 0.000 2.423 200 S HA -0.077 4.396 4.470 0.004 0.000 0.231 200 S C 1.582 176.201 174.600 0.032 0.000 1.014 200 S CA 0.523 58.735 58.200 0.020 0.000 0.965 200 S CB -0.511 62.700 63.200 0.019 0.000 0.785 200 S HN 0.793 nan 8.310 nan 0.000 0.495 201 R N -0.334 120.193 120.500 0.047 0.000 2.276 201 R HA 0.187 4.530 4.340 0.004 0.000 0.203 201 R C 0.052 176.372 176.300 0.033 0.000 1.017 201 R CA 0.105 56.264 56.100 0.100 0.000 1.010 201 R CB -0.274 30.171 30.300 0.242 0.000 0.900 201 R HN 0.487 nan 8.270 nan 0.000 0.469 202 Y N 1.542 121.669 120.300 -0.287 0.000 2.544 202 Y HA 0.100 4.653 4.550 0.004 0.000 0.330 202 Y C -0.470 175.390 175.900 -0.066 0.000 1.136 202 Y CA -0.450 57.426 58.100 -0.372 0.000 1.417 202 Y CB 0.477 38.613 38.460 -0.539 0.000 1.229 202 Y HN -0.091 nan 8.280 nan 0.000 0.532 203 L N 6.579 127.505 121.223 -0.496 0.000 2.442 203 L HA 0.323 4.666 4.340 0.004 0.000 0.261 203 L C 0.110 176.750 176.870 -0.382 0.000 1.000 203 L CA 0.309 54.979 54.840 -0.284 0.000 0.882 203 L CB 1.089 43.119 42.059 -0.048 0.000 1.207 203 L HN 0.698 nan 8.230 nan 0.000 0.443 204 S N 2.421 117.872 115.700 -0.415 0.000 2.468 204 S HA 0.255 4.727 4.470 0.004 0.000 0.226 204 S C 0.639 175.090 174.600 -0.247 0.000 1.051 204 S CA 0.821 58.814 58.200 -0.345 0.000 0.943 204 S CB 0.064 63.170 63.200 -0.157 0.000 0.810 204 S HN 0.777 nan 8.310 nan 0.000 0.509 205 T N 0.770 115.214 114.554 -0.183 0.000 2.896 205 T HA 0.678 5.031 4.350 0.004 0.000 0.297 205 T C -3.209 171.403 174.700 -0.147 0.000 1.108 205 T CA -1.806 60.176 62.100 -0.195 0.000 1.004 205 T CB 1.465 70.216 68.868 -0.196 0.000 1.159 205 T HN 0.102 nan 8.240 nan 0.000 0.499 206 P HA 0.372 nan 4.420 nan 0.000 0.272 206 P C 0.503 177.647 177.300 -0.259 0.000 1.240 206 P CA -0.587 62.376 63.100 -0.229 0.000 0.791 206 P CB 1.174 32.769 31.700 -0.174 0.000 0.978 207 I N -0.713 119.605 120.570 -0.419 0.000 2.339 207 I HA -0.051 4.121 4.170 0.004 0.000 0.245 207 I C 0.848 176.601 176.117 -0.606 0.000 1.096 207 I CA 1.103 62.029 61.300 -0.623 0.000 1.408 207 I CB -0.201 37.236 38.000 -0.939 0.000 1.092 207 I HN 0.151 nan 8.210 nan 0.000 0.423 208 F N 0.236 120.147 119.950 -0.065 0.000 2.509 208 F HA 0.331 4.860 4.527 0.004 0.000 0.334 208 F C 0.954 176.708 175.800 -0.076 0.000 1.060 208 F CA -1.455 56.525 58.000 -0.034 0.000 0.997 208 F CB 0.668 39.568 39.000 -0.166 0.000 1.271 208 F HN -0.193 nan 8.300 nan 0.000 0.488 209 S N 0.229 116.058 115.700 0.215 0.000 2.593 209 S HA 0.165 4.638 4.470 0.004 0.000 0.269 209 S C 0.712 175.273 174.600 -0.065 0.000 1.334 209 S CA -0.547 57.648 58.200 -0.010 0.000 1.015 209 S CB 0.652 63.793 63.200 -0.098 0.000 0.912 209 S HN 0.663 nan 8.310 nan 0.000 0.541 210 K N 0.463 120.804 120.400 -0.099 0.000 2.442 210 K HA -0.002 4.321 4.320 0.004 0.000 0.198 210 K C 1.410 177.954 176.600 -0.094 0.000 1.044 210 K CA 0.289 56.550 56.287 -0.044 0.000 0.948 210 K CB -0.329 32.223 32.500 0.086 0.000 0.762 210 K HN 0.402 nan 8.250 nan 0.000 0.472 211 L N 1.036 122.099 121.223 -0.265 0.000 2.156 211 L HA 0.041 4.384 4.340 0.004 0.000 0.208 211 L C 0.915 177.625 176.870 -0.267 0.000 1.095 211 L CA 0.953 55.558 54.840 -0.391 0.000 0.770 211 L CB -1.008 40.894 42.059 -0.262 0.000 0.914 211 L HN 0.020 nan 8.230 nan 0.000 0.439 212 A N -0.827 121.708 122.820 -0.475 0.000 2.429 212 A HA 0.102 4.425 4.320 0.004 0.000 0.242 212 A C 1.058 178.369 177.584 -0.454 0.000 1.088 212 A CA -0.116 51.412 52.037 -0.849 0.000 0.784 212 A CB 0.160 18.581 19.000 -0.965 0.000 1.038 212 A HN 0.437 nan 8.150 nan 0.000 0.501 213 Q N -1.325 118.170 119.800 -0.510 0.000 2.408 213 Q HA 0.066 4.409 4.340 0.004 0.000 0.205 213 Q C -0.360 175.352 176.000 -0.480 0.000 0.919 213 Q CA 0.491 56.006 55.803 -0.481 0.000 0.932 213 Q CB 0.289 28.640 28.738 -0.647 0.000 1.058 213 Q HN 0.724 nan 8.270 nan 0.000 0.517 214 W N -0.378 120.558 121.300 -0.607 0.000 3.127 214 W HA 0.348 5.011 4.660 0.004 0.000 0.330 214 W C 0.069 176.542 176.519 -0.077 0.000 1.187 214 W CA -0.434 56.708 57.345 -0.339 0.000 1.198 214 W CB 1.307 30.527 29.460 -0.399 0.000 1.408 214 W HN -0.104 nan 8.180 nan 0.000 0.529 215 S N 3.184 118.325 115.700 -0.931 0.000 3.549 215 S HA -0.334 4.139 4.470 0.004 0.000 0.366 215 S C 0.594 174.978 174.600 -0.360 0.000 1.012 215 S CA 1.740 59.434 58.200 -0.843 0.000 1.141 215 S CB -1.411 61.052 63.200 -1.228 0.000 0.910 215 S HN 0.782 nan 8.310 nan 0.000 0.471 216 N N 0.277 118.820 118.700 -0.261 0.000 2.236 216 N HA 0.187 4.930 4.740 0.004 0.000 0.196 216 N C -0.017 175.418 175.510 -0.125 0.000 1.114 216 N CA 0.409 53.367 53.050 -0.153 0.000 0.859 216 N CB 0.263 38.656 38.487 -0.157 0.000 0.982 216 N HN 0.748 nan 8.380 nan 0.000 0.493 217 K N 0.000 120.313 120.400 -0.145 0.000 2.780 217 K HA 0.000 4.323 4.320 0.004 0.000 0.191 217 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 217 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543