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 2wzy_1_J DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.283 176.300 -0.028 0.000 2.045 -3 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 -3 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 -2 D N 1.181 121.585 120.400 0.007 0.000 2.392 -2 D HA -0.041 4.600 4.640 0.001 0.000 0.228 -2 D C 1.297 177.627 176.300 0.050 0.000 1.003 -2 D CA 0.627 54.657 54.000 0.051 0.000 0.917 -2 D CB -0.150 40.710 40.800 0.100 0.000 0.890 -2 D HN 0.224 nan 8.370 nan 0.000 0.532 -1 K N -0.042 120.367 120.400 0.015 0.000 2.365 -1 K HA 0.048 4.368 4.320 0.001 0.000 0.199 -1 K C 1.850 178.449 176.600 -0.003 0.000 1.045 -1 K CA 0.175 56.471 56.287 0.015 0.000 0.962 -1 K CB -0.010 32.493 32.500 0.006 0.000 0.759 -1 K HN 0.221 nan 8.250 nan 0.000 0.469 0 L N 0.355 121.549 121.223 -0.049 0.000 2.083 0 L HA -0.218 4.122 4.340 0.001 0.000 0.209 0 L C 2.026 178.847 176.870 -0.082 0.000 1.083 0 L CA 1.545 56.328 54.840 -0.095 0.000 0.752 0 L CB -0.152 41.804 42.059 -0.171 0.000 0.899 0 L HN 0.324 nan 8.230 nan 0.000 0.433 1 H N -1.664 117.401 119.070 -0.008 0.000 2.357 1 H HA -0.158 4.398 4.556 0.001 0.000 0.301 1 H C 2.529 177.853 175.328 -0.007 0.000 1.082 1 H CA 1.560 57.602 56.048 -0.009 0.000 1.342 1 H CB 0.136 29.893 29.762 -0.008 0.000 1.389 1 H HN 0.433 nan 8.280 nan 0.000 0.511 2 S N 0.365 116.138 115.700 0.122 0.000 2.402 2 S HA -0.189 4.281 4.470 0.001 0.000 0.229 2 S C 1.954 176.576 174.600 0.036 0.000 1.021 2 S CA 1.034 59.277 58.200 0.071 0.000 0.974 2 S CB -0.077 63.158 63.200 0.058 0.000 0.800 2 S HN 0.453 nan 8.310 nan 0.000 0.484 3 Q N 0.894 120.706 119.800 0.020 0.000 2.079 3 Q HA 0.026 4.366 4.340 0.001 0.000 0.200 3 Q C 2.648 178.639 176.000 -0.015 0.000 0.974 3 Q CA 1.442 57.241 55.803 -0.006 0.000 0.840 3 Q CB -0.524 28.206 28.738 -0.014 0.000 0.898 3 Q HN 0.787 nan 8.270 nan 0.000 0.430 4 A N 1.421 124.243 122.820 0.004 0.000 1.902 4 A HA -0.221 4.099 4.320 0.001 0.000 0.217 4 A C 1.786 179.376 177.584 0.011 0.000 1.181 4 A CA 1.508 53.550 52.037 0.008 0.000 0.623 4 A CB -0.542 18.481 19.000 0.039 0.000 0.818 4 A HN 0.305 nan 8.150 nan 0.000 0.443 5 N N -0.144 118.578 118.700 0.036 0.000 2.043 5 N HA -0.167 4.573 4.740 0.001 0.000 0.193 5 N C 1.649 177.156 175.510 -0.005 0.000 1.037 5 N CA 1.645 54.726 53.050 0.052 0.000 0.851 5 N CB -0.638 37.893 38.487 0.073 0.000 1.027 5 N HN 0.396 nan 8.380 nan 0.000 0.422 6 L N 1.217 122.400 121.223 -0.067 0.000 2.012 6 L HA -0.074 4.267 4.340 0.001 0.000 0.210 6 L C 2.240 178.944 176.870 -0.277 0.000 1.073 6 L CA 1.535 56.259 54.840 -0.192 0.000 0.748 6 L CB -0.528 41.449 42.059 -0.137 0.000 0.891 6 L HN 0.171 nan 8.230 nan 0.000 0.431 7 M N -1.380 118.117 119.600 -0.172 0.000 2.159 7 M HA -0.211 4.270 4.480 0.001 0.000 0.263 7 M C 2.461 178.653 176.300 -0.179 0.000 1.063 7 M CA 1.716 56.912 55.300 -0.173 0.000 1.110 7 M CB -0.357 32.185 32.600 -0.097 0.000 1.374 7 M HN 0.239 nan 8.290 nan 0.000 0.411 8 R N 0.609 121.044 120.500 -0.108 0.000 2.092 8 R HA -0.163 4.178 4.340 0.001 0.000 0.231 8 R C 2.125 178.353 176.300 -0.120 0.000 1.119 8 R CA 1.162 57.231 56.100 -0.052 0.000 0.970 8 R CB -0.257 30.070 30.300 0.045 0.000 0.864 8 R HN 0.247 nan 8.270 nan 0.000 0.440 9 L N 1.534 122.583 121.223 -0.290 0.000 1.970 9 L HA -0.180 4.161 4.340 0.001 0.000 0.212 9 L C 1.841 178.212 176.870 -0.832 0.000 1.071 9 L CA 1.967 56.314 54.840 -0.822 0.000 0.751 9 L CB -0.423 40.910 42.059 -1.210 0.000 0.889 9 L HN 0.056 nan 8.230 nan 0.000 0.432 10 K N -1.021 118.847 120.400 -0.886 0.000 2.103 10 K HA -0.176 4.144 4.320 0.001 0.000 0.207 10 K C 2.360 178.543 176.600 -0.694 0.000 1.048 10 K CA 1.537 57.194 56.287 -1.051 0.000 0.930 10 K CB -0.384 31.590 32.500 -0.878 0.000 0.716 10 K HN 0.404 nan 8.250 nan 0.000 0.444 11 S N 1.088 116.559 115.700 -0.382 0.000 2.368 11 S HA -0.157 4.314 4.470 0.001 0.000 0.225 11 S C 1.386 175.897 174.600 -0.149 0.000 1.030 11 S CA 1.521 59.609 58.200 -0.186 0.000 0.999 11 S CB -0.193 62.943 63.200 -0.107 0.000 0.844 11 S HN 0.206 nan 8.310 nan 0.000 0.459 12 D N 0.828 121.120 120.400 -0.180 0.000 2.219 12 D HA 0.027 4.667 4.640 0.001 0.000 0.205 12 D C 1.760 178.003 176.300 -0.095 0.000 0.970 12 D CA 0.683 54.628 54.000 -0.091 0.000 0.851 12 D CB -0.100 40.687 40.800 -0.023 0.000 0.943 12 D HN 0.404 nan 8.370 nan 0.000 0.488 13 L N -1.204 119.880 121.223 -0.233 0.000 2.253 13 L HA 0.108 4.449 4.340 0.001 0.000 0.205 13 L C 1.903 178.850 176.870 0.128 0.000 1.078 13 L CA 0.454 55.218 54.840 -0.126 0.000 0.805 13 L CB -0.137 41.746 42.059 -0.293 0.000 0.963 13 L HN -0.024 nan 8.230 nan 0.000 0.459 14 F N -0.653 119.281 119.950 -0.026 0.000 2.698 14 F HA 0.083 4.610 4.527 0.000 0.000 0.295 14 F C 1.799 177.602 175.800 0.005 0.000 1.124 14 F CA -0.301 57.700 58.000 0.003 0.000 1.426 14 F CB 0.212 39.203 39.000 -0.014 0.000 1.120 14 F HN 0.146 nan 8.300 nan 0.000 0.583 15 N N 0.195 118.986 118.700 0.151 0.000 2.564 15 N HA 0.083 4.824 4.740 0.001 0.000 0.202 15 N C 0.150 175.701 175.510 0.068 0.000 1.052 15 N CA 0.257 53.362 53.050 0.091 0.000 0.872 15 N CB 0.048 38.567 38.487 0.054 0.000 1.303 15 N HN -0.028 nan 8.380 nan 0.000 0.440 16 R N 0.859 121.392 120.500 0.056 0.000 2.205 16 R HA 0.426 4.766 4.340 0.001 0.000 0.342 16 R C -0.525 175.817 176.300 0.069 0.000 1.058 16 R CA -0.012 56.119 56.100 0.052 0.000 0.904 16 R CB 0.718 31.042 30.300 0.040 0.000 1.089 16 R HN 0.016 nan 8.270 nan 0.000 0.471 17 S N 1.879 117.621 115.700 0.070 0.000 2.968 17 S HA -0.083 4.388 4.470 0.001 0.000 0.857 17 S C -2.346 172.315 174.600 0.101 0.000 0.949 17 S CA -0.840 57.408 58.200 0.081 0.000 1.383 17 S CB -0.076 63.176 63.200 0.087 0.000 0.988 17 S HN 0.527 nan 8.310 nan 0.000 0.236 18 P HA 0.390 nan 4.420 nan 0.000 0.338 18 P C 0.456 177.828 177.300 0.120 0.000 1.308 18 P CA -0.764 62.392 63.100 0.094 0.000 0.753 18 P CB 0.306 32.044 31.700 0.064 0.000 1.579 19 M N -0.648 119.015 119.600 0.105 0.000 2.246 19 M HA -0.060 4.420 4.480 0.001 0.000 0.327 19 M C 0.016 176.402 176.300 0.144 0.000 1.090 19 M CA 0.242 55.622 55.300 0.133 0.000 1.087 19 M CB -0.251 32.412 32.600 0.105 0.000 1.587 19 M HN 0.321 nan 8.290 nan 0.000 0.444 20 Y N 6.795 127.129 120.300 0.057 0.000 2.537 20 Y HA 0.175 4.725 4.550 0.000 0.000 0.339 20 Y C -1.690 174.151 175.900 -0.098 0.000 1.066 20 Y CA -1.767 56.311 58.100 -0.037 0.000 1.357 20 Y CB 0.404 38.833 38.460 -0.051 0.000 1.175 20 Y HN 0.397 nan 8.280 nan 0.000 0.525 21 P HA 0.247 nan 4.420 nan 0.000 0.249 21 P C -0.025 176.922 177.300 -0.589 0.000 1.229 21 P CA 1.054 63.920 63.100 -0.389 0.000 0.788 21 P CB 0.213 31.767 31.700 -0.243 0.000 1.072 22 G N 0.867 108.815 108.800 -1.420 0.000 2.459 22 G HA2 -0.012 3.948 3.960 0.001 0.000 0.685 22 G HA3 -0.012 3.948 3.960 0.001 0.000 0.685 22 G C -3.401 170.885 174.900 -1.023 0.000 1.303 22 G CA -0.950 43.421 45.100 -1.215 0.000 0.907 22 G HN -0.076 nan 8.290 nan 0.000 0.632 23 P HA 0.476 nan 4.420 nan 0.000 0.277 23 P C 0.262 177.439 177.300 -0.206 0.000 1.240 23 P CA 0.226 63.105 63.100 -0.367 0.000 0.798 23 P CB 1.386 32.839 31.700 -0.412 0.000 0.979 24 T N -2.103 112.386 114.554 -0.107 0.000 2.910 24 T HA 0.384 4.735 4.350 0.001 0.000 0.287 24 T C 1.115 175.812 174.700 -0.005 0.000 1.050 24 T CA -0.823 61.260 62.100 -0.028 0.000 1.011 24 T CB 1.501 70.347 68.868 -0.036 0.000 1.195 24 T HN 0.169 nan 8.240 nan 0.000 0.540 25 K N 0.014 120.425 120.400 0.018 0.000 2.147 25 K HA -0.076 4.244 4.320 0.001 0.000 0.205 25 K C 1.327 177.900 176.600 -0.045 0.000 1.049 25 K CA 1.558 57.847 56.287 0.003 0.000 0.936 25 K CB -0.105 32.397 32.500 0.004 0.000 0.722 25 K HN 0.522 nan 8.250 nan 0.000 0.446 26 D N 0.438 120.815 120.400 -0.039 0.000 2.249 26 D HA -0.074 4.566 4.640 0.001 0.000 0.205 26 D C 0.005 176.284 176.300 -0.035 0.000 0.962 26 D CA 1.041 55.014 54.000 -0.044 0.000 0.860 26 D CB 0.081 40.861 40.800 -0.034 0.000 0.955 26 D HN 0.104 nan 8.370 nan 0.000 0.505 27 D N 0.630 121.013 120.400 -0.028 0.000 2.441 27 D HA 0.173 4.814 4.640 0.001 0.000 0.287 27 D C -2.567 173.721 176.300 -0.020 0.000 1.198 27 D CA -1.995 51.995 54.000 -0.016 0.000 0.894 27 D CB 1.273 42.073 40.800 -0.000 0.000 1.070 27 D HN -0.097 nan 8.370 nan 0.000 0.499 28 P HA 0.205 nan 4.420 nan 0.000 0.274 28 P C -0.905 176.386 177.300 -0.015 0.000 1.237 28 P CA -0.734 62.355 63.100 -0.018 0.000 0.793 28 P CB 1.351 33.057 31.700 0.010 0.000 0.977 29 L N 1.719 122.925 121.223 -0.029 0.000 2.341 29 L HA 0.424 4.764 4.340 0.001 0.000 0.278 29 L C -0.346 176.544 176.870 0.033 0.000 1.005 29 L CA -0.083 54.751 54.840 -0.010 0.000 0.818 29 L CB 1.563 43.587 42.059 -0.058 0.000 1.259 29 L HN 0.252 nan 8.230 nan 0.000 0.418 30 T N 4.328 118.919 114.554 0.061 0.000 2.761 30 T HA 0.476 4.826 4.350 0.001 0.000 0.296 30 T C -0.368 174.416 174.700 0.140 0.000 0.934 30 T CA -0.226 61.925 62.100 0.084 0.000 1.091 30 T CB 0.768 69.677 68.868 0.068 0.000 0.896 30 T HN 0.355 nan 8.240 nan 0.000 0.515 31 V N 4.279 124.276 119.914 0.137 0.000 2.409 31 V HA 0.337 4.457 4.120 0.001 0.000 0.291 31 V C 0.390 176.565 176.094 0.134 0.000 1.020 31 V CA -0.770 61.641 62.300 0.185 0.000 0.848 31 V CB 1.878 33.793 31.823 0.154 0.000 0.990 31 V HN 0.923 nan 8.190 nan 0.000 0.430 32 T N 6.943 121.579 114.554 0.136 0.000 2.743 32 T HA 0.532 4.883 4.350 0.001 0.000 0.293 32 T C -0.379 174.340 174.700 0.032 0.000 0.945 32 T CA -0.051 62.091 62.100 0.070 0.000 1.030 32 T CB 0.596 69.492 68.868 0.047 0.000 0.912 32 T HN 0.371 nan 8.240 nan 0.000 0.483 33 L N 3.089 124.301 121.223 -0.018 0.000 2.329 33 L HA 0.819 5.159 4.340 0.001 0.000 0.279 33 L C 0.256 177.008 176.870 -0.197 0.000 1.014 33 L CA -0.399 54.361 54.840 -0.132 0.000 0.814 33 L CB 1.436 43.435 42.059 -0.100 0.000 1.257 33 L HN 0.797 nan 8.230 nan 0.000 0.424 34 G N 2.478 111.046 108.800 -0.386 0.000 2.690 34 G HA2 0.655 4.615 3.960 0.001 0.000 0.291 34 G HA3 0.655 4.615 3.960 0.001 0.000 0.291 34 G C -1.990 172.514 174.900 -0.661 0.000 1.403 34 G CA -0.378 44.525 45.100 -0.329 0.000 0.864 34 G HN 0.307 nan 8.290 nan 0.000 0.480 35 F N -0.060 119.817 119.950 -0.122 0.000 2.540 35 F HA 0.557 5.084 4.527 0.000 0.000 0.317 35 F C 0.324 176.093 175.800 -0.052 0.000 1.104 35 F CA -0.638 57.279 58.000 -0.139 0.000 0.913 35 F CB 3.109 41.933 39.000 -0.293 0.000 1.170 35 F HN 0.243 nan 8.300 nan 0.000 0.450 36 T N 4.601 119.258 114.554 0.172 0.000 2.821 36 T HA 0.378 4.728 4.350 0.001 0.000 0.307 36 T C -0.822 173.914 174.700 0.061 0.000 1.034 36 T CA -0.364 61.788 62.100 0.088 0.000 0.953 36 T CB 0.551 69.459 68.868 0.067 0.000 0.968 36 T HN 0.327 nan 8.240 nan 0.000 0.462 37 L N 3.908 125.184 121.223 0.087 0.000 2.290 37 L HA 0.380 4.721 4.340 0.001 0.000 0.284 37 L C 1.119 178.091 176.870 0.171 0.000 1.078 37 L CA 0.403 55.328 54.840 0.141 0.000 0.815 37 L CB 1.123 43.256 42.059 0.123 0.000 1.162 37 L HN 0.676 nan 8.230 nan 0.000 0.435 38 Q N 1.786 121.623 119.800 0.061 0.000 2.423 38 Q HA 0.183 4.523 4.340 0.001 0.000 0.231 38 Q C -0.715 175.137 176.000 -0.247 0.000 0.894 38 Q CA 0.183 55.926 55.803 -0.101 0.000 0.938 38 Q CB 0.748 29.311 28.738 -0.292 0.000 1.079 38 Q HN 0.779 nan 8.270 nan 0.000 0.552 39 D N -0.882 119.483 120.400 -0.059 0.000 2.745 39 D HA 0.257 4.898 4.640 0.001 0.000 0.221 39 D C -1.603 174.790 176.300 0.154 0.000 1.237 39 D CA -0.387 53.554 54.000 -0.099 0.000 0.781 39 D CB 1.438 42.183 40.800 -0.093 0.000 1.575 39 D HN 0.104 nan 8.370 nan 0.000 0.482 40 I N 3.913 124.629 120.570 0.244 0.000 2.287 40 I HA 0.154 4.324 4.170 0.001 0.000 0.290 40 I C 1.496 177.721 176.117 0.179 0.000 1.069 40 I CA -0.553 60.812 61.300 0.108 0.000 1.237 40 I CB 1.462 39.403 38.000 -0.097 0.000 1.418 40 I HN 0.282 nan 8.210 nan 0.000 0.481 41 V N 5.869 125.848 119.914 0.109 0.000 2.270 41 V HA -0.128 3.993 4.120 0.001 0.000 0.245 41 V C 0.806 177.011 176.094 0.185 0.000 1.043 41 V CA 1.517 63.893 62.300 0.127 0.000 1.014 41 V CB -0.678 31.182 31.823 0.062 0.000 0.645 41 V HN 0.832 nan 8.190 nan 0.000 0.447 42 K N -0.431 120.033 120.400 0.106 0.000 2.551 42 K HA 0.745 5.065 4.320 0.001 0.000 0.269 42 K C -1.347 175.237 176.600 -0.027 0.000 0.949 42 K CA -0.530 55.832 56.287 0.125 0.000 0.849 42 K CB 2.490 35.050 32.500 0.100 0.000 1.411 42 K HN 0.003 nan 8.250 nan 0.000 0.432 43 A N 2.036 124.857 122.820 0.002 0.000 2.360 43 A HA 0.265 4.586 4.320 0.001 0.000 0.309 43 A C -1.273 176.327 177.584 0.026 0.000 1.311 43 A CA -0.603 51.406 52.037 -0.047 0.000 0.805 43 A CB 0.709 19.664 19.000 -0.076 0.000 1.144 43 A HN 0.710 nan 8.150 nan 0.000 0.486 44 D N 2.731 123.126 120.400 -0.008 0.000 2.352 44 D HA 0.164 4.804 4.640 0.001 0.000 0.245 44 D C 1.342 177.638 176.300 -0.007 0.000 1.224 44 D CA 0.596 54.598 54.000 0.003 0.000 0.879 44 D CB 0.974 41.768 40.800 -0.011 0.000 1.057 44 D HN 0.456 nan 8.370 nan 0.000 0.491 45 S N 1.400 117.106 115.700 0.011 0.000 2.603 45 S HA -0.100 4.371 4.470 0.001 0.000 0.220 45 S C 1.679 176.278 174.600 -0.002 0.000 0.967 45 S CA 0.551 58.752 58.200 0.003 0.000 0.920 45 S CB -0.089 63.119 63.200 0.013 0.000 0.773 45 S HN 0.341 nan 8.310 nan 0.000 0.529 46 S N 1.552 117.252 115.700 0.000 0.000 2.478 46 S HA -0.025 4.446 4.470 0.001 0.000 0.222 46 S C 1.691 176.286 174.600 -0.008 0.000 1.008 46 S CA 0.844 59.043 58.200 -0.002 0.000 0.928 46 S CB -0.707 62.495 63.200 0.003 0.000 0.781 46 S HN 0.725 nan 8.310 nan 0.000 0.518 47 T N -2.330 112.215 114.554 -0.014 0.000 3.003 47 T HA 0.293 4.643 4.350 0.001 0.000 0.261 47 T C 0.163 174.843 174.700 -0.035 0.000 1.003 47 T CA -0.123 61.965 62.100 -0.021 0.000 0.917 47 T CB -0.421 68.436 68.868 -0.019 0.000 1.084 47 T HN 0.218 nan 8.240 nan 0.000 0.522 48 N N 2.254 120.929 118.700 -0.042 0.000 2.725 48 N HA -0.128 4.613 4.740 0.001 0.000 0.251 48 N C -0.967 174.475 175.510 -0.113 0.000 1.031 48 N CA 0.891 53.901 53.050 -0.066 0.000 0.720 48 N CB -1.286 37.170 38.487 -0.051 0.000 0.930 48 N HN 0.773 nan 8.380 nan 0.000 0.543 49 E N -0.760 119.366 120.200 -0.122 0.000 2.212 49 E HA 0.676 5.026 4.350 0.001 0.000 0.268 49 E C -0.448 176.018 176.600 -0.223 0.000 0.902 49 E CA -0.900 55.390 56.400 -0.184 0.000 0.779 49 E CB 2.346 31.984 29.700 -0.104 0.000 1.172 49 E HN -0.061 nan 8.360 nan 0.000 0.409 50 V N 2.246 121.925 119.914 -0.392 0.000 2.735 50 V HA 0.275 4.396 4.120 0.001 0.000 0.310 50 V C -1.123 174.858 176.094 -0.188 0.000 1.061 50 V CA -0.891 61.200 62.300 -0.347 0.000 0.913 50 V CB 2.157 33.678 31.823 -0.502 0.000 1.005 50 V HN 0.644 nan 8.190 nan 0.000 0.428 51 D N 4.388 124.750 120.400 -0.063 0.000 2.344 51 D HA 0.621 5.261 4.640 0.001 0.000 0.239 51 D C -0.628 175.724 176.300 0.087 0.000 1.064 51 D CA -0.022 54.006 54.000 0.047 0.000 0.829 51 D CB 1.695 42.512 40.800 0.029 0.000 1.129 51 D HN 0.284 nan 8.370 nan 0.000 0.506 52 L N 1.166 122.501 121.223 0.187 0.000 2.334 52 L HA 0.622 4.962 4.340 0.001 0.000 0.276 52 L C -0.333 176.624 176.870 0.145 0.000 1.014 52 L CA -1.271 53.691 54.840 0.204 0.000 0.815 52 L CB 1.953 44.210 42.059 0.330 0.000 1.268 52 L HN -0.041 nan 8.230 nan 0.000 0.428 53 V N 2.688 122.655 119.914 0.088 0.000 2.398 53 V HA 0.529 4.649 4.120 0.001 0.000 0.286 53 V C -0.834 175.276 176.094 0.027 0.000 1.026 53 V CA -0.482 61.798 62.300 -0.033 0.000 0.868 53 V CB 1.116 32.901 31.823 -0.063 0.000 0.982 53 V HN 0.693 nan 8.190 nan 0.000 0.443 54 Y N 3.315 123.615 120.300 -0.000 0.000 2.670 54 Y HA 0.768 5.319 4.550 0.001 0.000 0.334 54 Y C -1.947 174.012 175.900 0.099 0.000 1.185 54 Y CA -1.908 56.169 58.100 -0.040 0.000 1.053 54 Y CB 1.236 39.735 38.460 0.065 0.000 1.298 54 Y HN 0.399 nan 8.280 nan 0.000 0.459 55 Y N 1.028 121.468 120.300 0.233 0.000 2.331 55 Y HA 0.413 4.963 4.550 0.000 0.000 0.338 55 Y C -0.037 175.936 175.900 0.121 0.000 0.976 55 Y CA -1.844 56.302 58.100 0.077 0.000 1.137 55 Y CB 1.576 40.038 38.460 0.004 0.000 1.172 55 Y HN 0.732 nan 8.280 nan 0.000 0.478 56 E N 3.510 123.807 120.200 0.161 0.000 2.081 56 E HA 0.167 4.517 4.350 0.001 0.000 0.281 56 E C -0.854 175.574 176.600 -0.286 0.000 0.986 56 E CA -0.579 55.699 56.400 -0.204 0.000 0.796 56 E CB 0.726 30.363 29.700 -0.105 0.000 1.085 56 E HN 0.713 nan 8.360 nan 0.000 0.398 57 Q N 4.158 123.755 119.800 -0.339 0.000 2.296 57 Q HA 0.147 4.487 4.340 0.001 0.000 0.257 57 Q C -1.071 174.831 176.000 -0.164 0.000 0.942 57 Q CA -0.284 55.394 55.803 -0.208 0.000 0.939 57 Q CB 0.937 29.590 28.738 -0.140 0.000 1.198 57 Q HN 0.532 nan 8.270 nan 0.000 0.429 58 Q N 3.424 123.205 119.800 -0.032 0.000 2.331 58 Q HA 0.498 4.838 4.340 0.001 0.000 0.267 58 Q C -1.088 175.042 176.000 0.216 0.000 1.006 58 Q CA -0.588 55.311 55.803 0.160 0.000 0.818 58 Q CB 2.259 31.213 28.738 0.360 0.000 1.276 58 Q HN 0.440 nan 8.270 nan 0.000 0.450 59 R N 2.316 122.952 120.500 0.226 0.000 2.561 59 R HA 0.578 4.919 4.340 0.001 0.000 0.297 59 R C -1.447 175.061 176.300 0.347 0.000 0.969 59 R CA -0.527 55.643 56.100 0.117 0.000 0.879 59 R CB 1.602 31.916 30.300 0.023 0.000 1.178 59 R HN 0.720 nan 8.270 nan 0.000 0.445 60 W N 1.185 122.502 121.300 0.029 0.000 3.042 60 W HA 0.592 5.252 4.660 0.000 0.000 0.342 60 W C -1.613 174.888 176.519 -0.029 0.000 1.240 60 W CA -1.063 56.294 57.345 0.020 0.000 1.166 60 W CB 1.200 30.712 29.460 0.087 0.000 1.469 60 W HN 0.205 nan 8.180 nan 0.000 0.579 61 K N 1.827 122.299 120.400 0.119 0.000 2.507 61 K HA 0.638 4.958 4.320 0.001 0.000 0.251 61 K C -1.773 174.809 176.600 -0.029 0.000 0.943 61 K CA -0.636 55.627 56.287 -0.040 0.000 0.794 61 K CB 1.578 34.042 32.500 -0.060 0.000 1.188 61 K HN 0.690 nan 8.250 nan 0.000 0.428 62 L N 3.471 124.647 121.223 -0.079 0.000 2.385 62 L HA 0.365 4.706 4.340 0.001 0.000 0.273 62 L C 0.599 177.430 176.870 -0.065 0.000 0.990 62 L CA -1.005 53.757 54.840 -0.129 0.000 0.821 62 L CB 1.778 43.700 42.059 -0.228 0.000 1.279 62 L HN 0.607 nan 8.230 nan 0.000 0.412 63 N N 0.410 119.084 118.700 -0.044 0.000 2.289 63 N HA -0.159 4.582 4.740 0.001 0.000 0.184 63 N C 1.725 177.261 175.510 0.044 0.000 1.016 63 N CA 1.495 54.546 53.050 0.001 0.000 0.872 63 N CB -0.002 38.492 38.487 0.011 0.000 0.973 63 N HN 0.723 nan 8.380 nan 0.000 0.433 64 S N -0.698 115.034 115.700 0.055 0.000 2.603 64 S HA 0.076 4.546 4.470 0.001 0.000 0.229 64 S C 1.196 175.886 174.600 0.151 0.000 0.972 64 S CA 0.344 58.611 58.200 0.111 0.000 0.935 64 S CB -0.157 63.129 63.200 0.144 0.000 0.769 64 S HN 0.249 nan 8.310 nan 0.000 0.536 65 L N 0.189 121.497 121.223 0.142 0.000 2.959 65 L HA 0.496 4.836 4.340 0.001 0.000 0.259 65 L C 0.328 177.374 176.870 0.293 0.000 1.185 65 L CA -0.134 54.842 54.840 0.228 0.000 0.998 65 L CB 0.305 42.476 42.059 0.187 0.000 1.337 65 L HN 0.331 nan 8.230 nan 0.000 0.555 66 M N 0.709 120.426 119.600 0.196 0.000 2.277 66 M HA 0.331 4.811 4.480 0.001 0.000 0.350 66 M C -1.225 175.252 176.300 0.295 0.000 1.180 66 M CA -0.379 54.991 55.300 0.117 0.000 1.103 66 M CB 1.291 33.910 32.600 0.030 0.000 1.577 66 M HN 0.159 nan 8.290 nan 0.000 0.459 67 W N 2.999 124.344 121.300 0.074 0.000 3.118 67 W HA 0.511 5.171 4.660 0.001 0.000 0.328 67 W C -1.868 174.742 176.519 0.152 0.000 1.239 67 W CA -0.967 56.438 57.345 0.099 0.000 1.176 67 W CB 0.390 29.846 29.460 -0.006 0.000 1.433 67 W HN 0.408 nan 8.180 nan 0.000 0.562 68 D N 2.524 123.152 120.400 0.380 0.000 2.295 68 D HA 0.297 4.937 4.640 0.001 0.000 0.248 68 D C -1.494 175.048 176.300 0.404 0.000 1.154 68 D CA -2.335 51.805 54.000 0.233 0.000 0.857 68 D CB 2.048 42.959 40.800 0.183 0.000 1.117 68 D HN 0.085 nan 8.370 nan 0.000 0.468 69 P HA -0.080 nan 4.420 nan 0.000 0.218 69 P C 0.846 178.274 177.300 0.212 0.000 1.149 69 P CA 0.893 64.142 63.100 0.248 0.000 0.817 69 P CB 0.313 31.965 31.700 -0.079 0.000 0.785 70 N N -0.415 118.345 118.700 0.100 0.000 2.137 70 N HA -0.174 4.566 4.740 0.001 0.000 0.190 70 N C 1.366 176.877 175.510 0.001 0.000 1.017 70 N CA 1.118 54.192 53.050 0.040 0.000 0.859 70 N CB -0.395 38.098 38.487 0.009 0.000 1.002 70 N HN 0.264 nan 8.380 nan 0.000 0.428 71 E N -0.925 119.267 120.200 -0.013 0.000 2.481 71 E HA -0.077 4.273 4.350 0.001 0.000 0.195 71 E C -0.122 176.146 176.600 -0.553 0.000 1.047 71 E CA 0.631 56.851 56.400 -0.299 0.000 0.867 71 E CB 0.053 29.489 29.700 -0.439 0.000 0.858 71 E HN 0.602 nan 8.360 nan 0.000 0.513 72 Y N 0.105 120.425 120.300 0.034 0.000 2.577 72 Y HA 0.382 4.932 4.550 0.001 0.000 0.307 72 Y C 1.121 177.027 175.900 0.011 0.000 0.940 72 Y CA -0.354 57.741 58.100 -0.008 0.000 1.132 72 Y CB 1.020 39.441 38.460 -0.065 0.000 1.184 72 Y HN 0.060 nan 8.280 nan 0.000 0.611 73 G N 1.330 110.172 108.800 0.070 0.000 2.283 73 G HA2 -0.396 3.565 3.960 0.001 0.000 0.280 73 G HA3 -0.396 3.565 3.960 0.001 0.000 0.280 73 G C 0.420 175.365 174.900 0.075 0.000 1.029 73 G CA 0.639 45.767 45.100 0.047 0.000 0.840 73 G HN 0.602 nan 8.290 nan 0.000 0.505 74 N N -2.123 116.638 118.700 0.101 0.000 2.776 74 N HA -0.176 4.564 4.740 0.001 0.000 0.250 74 N C 0.540 176.130 175.510 0.134 0.000 1.112 74 N CA 1.456 54.560 53.050 0.090 0.000 0.733 74 N CB -1.393 37.115 38.487 0.036 0.000 1.097 74 N HN 0.772 nan 8.380 nan 0.000 0.558 75 I N 0.964 121.667 120.570 0.222 0.000 2.533 75 I HA -0.008 4.162 4.170 0.001 0.000 0.284 75 I C 1.831 178.224 176.117 0.460 0.000 1.109 75 I CA 0.566 62.031 61.300 0.274 0.000 1.412 75 I CB 0.777 38.900 38.000 0.205 0.000 1.396 75 I HN 0.191 nan 8.210 nan 0.000 0.543 76 T N 0.201 114.963 114.554 0.345 0.000 2.990 76 T HA 0.230 4.581 4.350 0.001 0.000 0.250 76 T C -0.106 174.837 174.700 0.405 0.000 1.041 76 T CA -0.135 62.133 62.100 0.281 0.000 1.010 76 T CB -0.178 68.758 68.868 0.113 0.000 1.003 76 T HN 0.733 nan 8.240 nan 0.000 0.499 77 D N 0.368 121.043 120.400 0.459 0.000 2.622 77 D HA 0.563 5.203 4.640 0.001 0.000 0.255 77 D C -0.853 175.655 176.300 0.346 0.000 1.246 77 D CA -1.129 53.086 54.000 0.358 0.000 0.795 77 D CB 0.931 41.798 40.800 0.112 0.000 1.369 77 D HN 0.266 nan 8.370 nan 0.000 0.425 78 F N -2.596 117.451 119.950 0.161 0.000 2.754 78 F HA 0.778 5.305 4.527 0.001 0.000 0.320 78 F C -1.217 174.611 175.800 0.046 0.000 1.156 78 F CA -1.300 56.726 58.000 0.044 0.000 0.950 78 F CB 1.199 40.158 39.000 -0.069 0.000 1.388 78 F HN 0.170 nan 8.300 nan 0.000 0.485 79 R N 0.797 121.489 120.500 0.320 0.000 2.589 79 R HA 0.665 5.005 4.340 0.001 0.000 0.293 79 R C -0.948 175.575 176.300 0.372 0.000 0.963 79 R CA -0.672 55.550 56.100 0.204 0.000 0.905 79 R CB 1.470 31.848 30.300 0.130 0.000 1.144 79 R HN 0.932 nan 8.270 nan 0.000 0.459 80 T N -0.583 114.125 114.554 0.256 0.000 2.909 80 T HA 0.236 4.586 4.350 0.001 0.000 0.299 80 T C -0.533 174.235 174.700 0.113 0.000 1.073 80 T CA -0.466 61.801 62.100 0.279 0.000 0.999 80 T CB 1.308 70.438 68.868 0.436 0.000 1.098 80 T HN 0.540 nan 8.240 nan 0.000 0.477 81 S N 2.664 118.411 115.700 0.077 0.000 2.537 81 S HA 0.350 4.820 4.470 0.001 0.000 0.286 81 S C 1.708 176.271 174.600 -0.063 0.000 1.299 81 S CA 0.108 58.312 58.200 0.007 0.000 1.067 81 S CB 0.205 63.406 63.200 0.003 0.000 0.864 81 S HN 0.980 nan 8.310 nan 0.000 0.494 82 A N 4.796 127.529 122.820 -0.146 0.000 2.070 82 A HA 0.123 4.443 4.320 0.001 0.000 0.220 82 A C 2.323 179.784 177.584 -0.204 0.000 1.159 82 A CA 1.643 53.493 52.037 -0.311 0.000 0.656 82 A CB -1.174 17.423 19.000 -0.671 0.000 0.800 82 A HN 1.318 nan 8.150 nan 0.000 0.453 83 A N -0.168 122.576 122.820 -0.127 0.000 2.015 83 A HA -0.096 4.224 4.320 0.001 0.000 0.219 83 A C 1.417 178.935 177.584 -0.110 0.000 1.163 83 A CA 1.513 53.491 52.037 -0.097 0.000 0.646 83 A CB -0.296 18.666 19.000 -0.063 0.000 0.806 83 A HN 0.407 nan 8.150 nan 0.000 0.448 84 D N -0.318 119.993 120.400 -0.148 0.000 2.336 84 D HA 0.183 4.823 4.640 0.001 0.000 0.229 84 D C 0.514 176.621 176.300 -0.322 0.000 1.061 84 D CA 0.479 54.318 54.000 -0.269 0.000 0.875 84 D CB -0.060 40.519 40.800 -0.367 0.000 0.904 84 D HN 0.726 nan 8.370 nan 0.000 0.525 85 I N -4.898 115.597 120.570 -0.126 0.000 3.074 85 I HA 0.481 4.651 4.170 0.001 0.000 0.310 85 I C -0.841 175.368 176.117 0.154 0.000 1.153 85 I CA -1.563 59.761 61.300 0.040 0.000 0.993 85 I CB 1.785 39.870 38.000 0.141 0.000 1.237 85 I HN -0.249 nan 8.210 nan 0.000 0.443 86 W N 4.210 125.582 121.300 0.121 0.000 2.210 86 W HA 0.529 5.189 4.660 0.000 0.000 0.330 86 W C -0.240 176.342 176.519 0.105 0.000 1.334 86 W CA 0.786 58.206 57.345 0.126 0.000 1.227 86 W CB 0.910 30.518 29.460 0.247 0.000 1.178 86 W HN 0.793 nan 8.180 nan 0.000 0.560 87 T N 4.467 118.517 114.554 -0.839 0.000 2.906 87 T HA 0.592 4.942 4.350 0.001 0.000 0.295 87 T C -2.664 170.977 174.700 -1.765 0.000 1.075 87 T CA -2.221 59.261 62.100 -1.030 0.000 1.005 87 T CB 1.695 70.317 68.868 -0.410 0.000 1.136 87 T HN 0.316 nan 8.240 nan 0.000 0.498 88 P HA 0.238 nan 4.420 nan 0.000 0.275 88 P C -0.357 176.731 177.300 -0.352 0.000 1.227 88 P CA -0.230 62.352 63.100 -0.863 0.000 0.781 88 P CB 0.532 31.942 31.700 -0.484 0.000 0.906 89 D N 2.906 123.240 120.400 -0.110 0.000 3.032 89 D HA 0.041 4.682 4.640 0.001 0.000 0.241 89 D C 0.178 176.565 176.300 0.146 0.000 1.196 89 D CA -0.196 53.827 54.000 0.037 0.000 0.927 89 D CB -0.547 40.336 40.800 0.139 0.000 1.129 89 D HN 0.128 nan 8.370 nan 0.000 0.458 90 I N 1.518 122.155 120.570 0.112 0.000 2.517 90 I HA 0.099 4.270 4.170 0.001 0.000 0.285 90 I C 0.443 176.698 176.117 0.230 0.000 1.106 90 I CA 0.166 61.578 61.300 0.187 0.000 1.402 90 I CB 0.222 38.312 38.000 0.150 0.000 1.399 90 I HN 0.009 nan 8.210 nan 0.000 0.535 91 T N 4.390 119.112 114.554 0.281 0.000 2.893 91 T HA 0.647 4.997 4.350 0.001 0.000 0.291 91 T C 0.113 174.901 174.700 0.146 0.000 1.028 91 T CA -0.712 61.531 62.100 0.238 0.000 0.995 91 T CB 2.114 71.121 68.868 0.231 0.000 1.051 91 T HN 0.674 nan 8.240 nan 0.000 0.470 92 A N 1.190 124.019 122.820 0.015 0.000 2.440 92 A HA 0.443 4.763 4.320 0.001 0.000 0.251 92 A C 0.141 177.732 177.584 0.012 0.000 1.089 92 A CA -0.214 51.595 52.037 -0.380 0.000 0.779 92 A CB -0.133 18.641 19.000 -0.377 0.000 1.022 92 A HN 0.893 nan 8.150 nan 0.000 0.492 93 Y N 1.195 121.413 120.300 -0.137 0.000 2.517 93 Y HA 0.050 4.600 4.550 0.000 0.000 0.281 93 Y C 1.780 177.711 175.900 0.052 0.000 1.125 93 Y CA 0.736 58.876 58.100 0.067 0.000 1.283 93 Y CB 0.002 38.503 38.460 0.067 0.000 1.042 93 Y HN 0.720 nan 8.280 nan 0.000 0.547 94 S N -1.514 114.262 115.700 0.126 0.000 2.902 94 S HA 0.203 4.673 4.470 0.001 0.000 0.250 94 S C 0.234 174.912 174.600 0.131 0.000 1.046 94 S CA -0.485 57.790 58.200 0.126 0.000 1.069 94 S CB -0.561 62.722 63.200 0.138 0.000 0.967 94 S HN 0.147 nan 8.310 nan 0.000 0.530 95 S N 1.502 117.255 115.700 0.089 0.000 2.573 95 S HA 0.328 4.798 4.470 0.001 0.000 0.277 95 S C 1.015 175.660 174.600 0.075 0.000 1.346 95 S CA 0.423 58.684 58.200 0.102 0.000 1.034 95 S CB 0.787 64.023 63.200 0.060 0.000 0.879 95 S HN 0.652 nan 8.310 nan 0.000 0.528 96 T N -1.059 113.535 114.554 0.067 0.000 3.003 96 T HA 0.386 4.736 4.350 0.001 0.000 0.261 96 T C 0.386 175.100 174.700 0.022 0.000 1.003 96 T CA -0.518 61.603 62.100 0.035 0.000 0.917 96 T CB -0.112 68.767 68.868 0.019 0.000 1.084 96 T HN 0.690 nan 8.240 nan 0.000 0.522 97 R N 1.031 121.549 120.500 0.030 0.000 2.740 97 R HA 0.555 4.895 4.340 0.001 0.000 0.273 97 R C -3.212 173.098 176.300 0.017 0.000 0.998 97 R CA -2.115 53.996 56.100 0.019 0.000 0.900 97 R CB 1.191 31.505 30.300 0.023 0.000 1.223 97 R HN 0.028 nan 8.270 nan 0.000 0.466 98 P HA 0.014 nan 4.420 nan 0.000 0.268 98 P C -0.407 176.902 177.300 0.016 0.000 1.204 98 P CA -0.281 62.817 63.100 -0.003 0.000 0.768 98 P CB 0.470 32.163 31.700 -0.012 0.000 0.842 99 V N 4.109 124.040 119.914 0.028 0.000 2.694 99 V HA -0.087 4.033 4.120 0.001 0.000 0.306 99 V C 0.789 176.893 176.094 0.017 0.000 1.054 99 V CA 0.582 62.908 62.300 0.044 0.000 1.161 99 V CB -0.342 31.526 31.823 0.075 0.000 0.916 99 V HN 0.508 nan 8.190 nan 0.000 0.490 100 Q N 3.088 122.890 119.800 0.004 0.000 2.290 100 Q HA 0.498 4.839 4.340 0.001 0.000 0.259 100 Q C -0.955 175.028 176.000 -0.029 0.000 0.941 100 Q CA -0.622 55.175 55.803 -0.010 0.000 0.912 100 Q CB 2.133 30.865 28.738 -0.011 0.000 1.244 100 Q HN 0.626 nan 8.270 nan 0.000 0.441 101 V N 4.575 124.478 119.914 -0.019 0.000 2.465 101 V HA 0.169 4.289 4.120 0.001 0.000 0.279 101 V C 0.735 176.813 176.094 -0.027 0.000 1.045 101 V CA -0.145 62.139 62.300 -0.027 0.000 0.938 101 V CB 1.107 32.930 31.823 0.001 0.000 0.986 101 V HN 0.790 nan 8.190 nan 0.000 0.467 102 L N 3.117 124.315 121.223 -0.042 0.000 2.701 102 L HA 0.244 4.584 4.340 0.001 0.000 0.238 102 L C 0.890 177.739 176.870 -0.036 0.000 1.106 102 L CA 0.226 55.046 54.840 -0.034 0.000 0.898 102 L CB 0.490 42.531 42.059 -0.030 0.000 1.188 102 L HN 0.778 nan 8.230 nan 0.000 0.508 103 S N -1.029 114.643 115.700 -0.047 0.000 2.638 103 S HA 0.740 5.211 4.470 0.001 0.000 0.302 103 S C -2.774 171.818 174.600 -0.013 0.000 1.096 103 S CA -1.411 56.756 58.200 -0.055 0.000 0.953 103 S CB 1.488 64.618 63.200 -0.117 0.000 1.107 103 S HN -0.209 nan 8.310 nan 0.000 0.503 104 P HA 0.281 nan 4.420 nan 0.000 0.275 104 P C -0.901 176.455 177.300 0.094 0.000 1.228 104 P CA -0.384 62.737 63.100 0.036 0.000 0.786 104 P CB 0.259 31.974 31.700 0.026 0.000 0.927 105 Q N 2.353 122.225 119.800 0.121 0.000 2.844 105 Q HA 0.315 4.655 4.340 0.001 0.000 0.235 105 Q C -0.234 175.858 176.000 0.154 0.000 1.336 105 Q CA 0.314 56.251 55.803 0.223 0.000 1.026 105 Q CB -0.359 28.480 28.738 0.168 0.000 1.513 105 Q HN 0.495 nan 8.270 nan 0.000 0.577 106 I N 0.495 121.196 120.570 0.220 0.000 2.545 106 I HA 0.603 4.774 4.170 0.001 0.000 0.292 106 I C -0.344 175.882 176.117 0.181 0.000 1.040 106 I CA -1.008 60.365 61.300 0.123 0.000 1.068 106 I CB 2.101 40.156 38.000 0.090 0.000 1.251 106 I HN 0.256 nan 8.210 nan 0.000 0.424 107 A N 5.378 128.227 122.820 0.049 0.000 2.322 107 A HA 0.868 5.188 4.320 0.001 0.000 0.327 107 A C -0.871 176.694 177.584 -0.033 0.000 1.134 107 A CA -0.574 51.484 52.037 0.034 0.000 0.831 107 A CB 1.588 20.522 19.000 -0.110 0.000 1.288 107 A HN 0.416 nan 8.150 nan 0.000 0.472 108 V N 1.578 121.437 119.914 -0.091 0.000 2.357 108 V HA 0.405 4.525 4.120 0.001 0.000 0.284 108 V C -0.446 175.482 176.094 -0.276 0.000 1.018 108 V CA -0.466 61.741 62.300 -0.156 0.000 0.841 108 V CB 1.049 32.808 31.823 -0.108 0.000 0.991 108 V HN 0.577 nan 8.190 nan 0.000 0.437 109 V N 4.193 123.838 119.914 -0.448 0.000 2.398 109 V HA 0.490 4.610 4.120 0.001 0.000 0.286 109 V C 0.430 176.334 176.094 -0.315 0.000 1.026 109 V CA -0.173 61.829 62.300 -0.497 0.000 0.868 109 V CB 1.654 32.965 31.823 -0.853 0.000 0.982 109 V HN 0.908 nan 8.190 nan 0.000 0.443 110 T N 2.487 116.904 114.554 -0.228 0.000 2.945 110 T HA 0.302 4.652 4.350 0.001 0.000 0.286 110 T C 1.173 175.503 174.700 -0.617 0.000 1.025 110 T CA -0.044 61.905 62.100 -0.251 0.000 1.039 110 T CB 1.205 69.908 68.868 -0.275 0.000 1.068 110 T HN 0.993 nan 8.240 nan 0.000 0.497 111 H N 0.720 119.155 119.070 -1.057 0.000 2.457 111 H HA -0.090 4.466 4.556 0.001 0.000 0.297 111 H C 1.430 176.248 175.328 -0.850 0.000 1.092 111 H CA 1.896 56.882 56.048 -1.771 0.000 1.309 111 H CB -0.195 28.641 29.762 -1.543 0.000 1.382 111 H HN 0.557 nan 8.280 nan 0.000 0.535 112 D N -0.026 119.760 120.400 -1.022 0.000 2.392 112 D HA 0.007 4.647 4.640 0.001 0.000 0.228 112 D C 1.741 177.833 176.300 -0.347 0.000 1.003 112 D CA 0.805 54.453 54.000 -0.587 0.000 0.917 112 D CB -0.599 39.882 40.800 -0.533 0.000 0.890 112 D HN 0.727 nan 8.370 nan 0.000 0.532 113 G N -0.025 108.576 108.800 -0.332 0.000 2.175 113 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 113 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 113 G C 0.302 175.083 174.900 -0.199 0.000 0.982 113 G CA 0.349 45.347 45.100 -0.171 0.000 0.641 113 G HN 0.822 nan 8.290 nan 0.000 0.527 114 S N -0.556 114.984 115.700 -0.266 0.000 2.562 114 S HA 0.747 5.217 4.470 0.001 0.000 0.275 114 S C -0.001 174.367 174.600 -0.387 0.000 1.281 114 S CA -0.306 57.714 58.200 -0.301 0.000 1.045 114 S CB 2.719 65.766 63.200 -0.255 0.000 0.962 114 S HN 1.023 nan 8.310 nan 0.000 0.503 115 V N 3.855 123.403 119.914 -0.609 0.000 2.555 115 V HA 0.537 4.658 4.120 0.001 0.000 0.302 115 V C -0.246 175.408 176.094 -0.734 0.000 1.038 115 V CA -0.700 61.148 62.300 -0.754 0.000 0.887 115 V CB 1.638 32.738 31.823 -1.204 0.000 0.991 115 V HN 1.022 nan 8.190 nan 0.000 0.434 116 M N 5.072 124.410 119.600 -0.437 0.000 2.253 116 M HA 0.652 5.133 4.480 0.001 0.000 0.314 116 M C -2.067 174.208 176.300 -0.043 0.000 1.019 116 M CA -0.551 54.609 55.300 -0.235 0.000 0.932 116 M CB 1.730 34.236 32.600 -0.155 0.000 1.606 116 M HN 0.669 nan 8.290 nan 0.000 0.430 117 F N 6.601 126.464 119.950 -0.144 0.000 2.585 117 F HA 0.593 5.120 4.527 0.000 0.000 0.319 117 F C -1.882 173.912 175.800 -0.010 0.000 1.165 117 F CA -1.022 56.958 58.000 -0.034 0.000 0.949 117 F CB 1.219 40.279 39.000 0.099 0.000 1.218 117 F HN 0.452 nan 8.300 nan 0.000 0.453 118 I N 7.932 128.261 120.570 -0.401 0.000 2.623 118 I HA 0.278 4.448 4.170 0.001 0.000 0.275 118 I C -2.577 173.232 176.117 -0.513 0.000 1.108 118 I CA -1.669 59.385 61.300 -0.410 0.000 1.120 118 I CB 1.232 39.099 38.000 -0.222 0.000 1.249 118 I HN 0.328 nan 8.210 nan 0.000 0.500 119 P HA 0.255 nan 4.420 nan 0.000 0.281 119 P C -0.227 176.944 177.300 -0.216 0.000 1.252 119 P CA -0.198 62.635 63.100 -0.444 0.000 0.778 119 P CB 1.093 32.531 31.700 -0.437 0.000 0.895 120 A N 3.960 126.681 122.820 -0.165 0.000 2.363 120 A HA 0.416 4.736 4.320 0.001 0.000 0.270 120 A C -0.115 177.396 177.584 -0.123 0.000 1.121 120 A CA -0.057 51.965 52.037 -0.025 0.000 0.800 120 A CB 0.060 19.069 19.000 0.015 0.000 1.052 120 A HN 0.583 nan 8.150 nan 0.000 0.493 121 Q N 0.594 120.231 119.800 -0.273 0.000 2.379 121 Q HA 0.462 4.803 4.340 0.001 0.000 0.278 121 Q C -0.845 174.924 176.000 -0.385 0.000 1.068 121 Q CA -0.780 54.813 55.803 -0.349 0.000 0.816 121 Q CB 2.849 31.335 28.738 -0.421 0.000 1.387 121 Q HN 0.772 nan 8.270 nan 0.000 0.413 122 R N 1.995 122.385 120.500 -0.183 0.000 2.387 122 R HA 0.543 4.883 4.340 0.001 0.000 0.314 122 R C -1.719 174.581 176.300 0.000 0.000 0.958 122 R CA -0.612 55.433 56.100 -0.091 0.000 0.846 122 R CB 0.863 31.140 30.300 -0.039 0.000 1.147 122 R HN 0.561 nan 8.270 nan 0.000 0.447 123 L N 2.687 123.972 121.223 0.104 0.000 2.362 123 L HA 0.437 4.778 4.340 0.001 0.000 0.275 123 L C -1.148 175.863 176.870 0.234 0.000 0.998 123 L CA -0.010 54.959 54.840 0.214 0.000 0.820 123 L CB 2.347 44.646 42.059 0.400 0.000 1.270 123 L HN 0.490 nan 8.230 nan 0.000 0.415 124 S N 5.340 121.146 115.700 0.177 0.000 2.429 124 S HA 0.734 5.204 4.470 0.001 0.000 0.302 124 S C -0.831 173.889 174.600 0.199 0.000 1.115 124 S CA -0.341 57.941 58.200 0.137 0.000 1.095 124 S CB 0.295 63.528 63.200 0.056 0.000 0.987 124 S HN 0.505 nan 8.310 nan 0.000 0.474 125 F N 0.506 120.456 119.950 0.000 0.000 2.643 125 F HA 0.666 5.193 4.527 0.000 0.000 0.314 125 F C -0.848 174.944 175.800 -0.013 0.000 1.096 125 F CA -1.606 56.385 58.000 -0.015 0.000 0.953 125 F CB 0.977 39.953 39.000 -0.040 0.000 1.345 125 F HN 0.271 nan 8.300 nan 0.000 0.468 126 M N 3.482 123.076 119.600 -0.011 0.000 2.435 126 M HA 0.293 4.774 4.480 0.001 0.000 0.338 126 M C -0.800 175.362 176.300 -0.229 0.000 1.628 126 M CA 0.218 55.458 55.300 -0.100 0.000 1.215 126 M CB 0.026 32.649 32.600 0.039 0.000 1.905 126 M HN 0.690 nan 8.290 nan 0.000 0.457 127 c N 3.844 122.237 118.600 -0.346 0.000 2.701 127 c HA 0.417 4.988 4.570 0.001 0.000 0.336 127 c C -1.209 172.802 174.090 -0.131 0.000 1.123 127 c CA -0.901 55.270 56.329 -0.265 0.000 1.326 127 c CB 1.679 43.863 42.510 -0.544 0.000 1.833 127 c HN 0.824 nan 8.230 nan 0.000 0.473 128 D N 6.139 126.509 120.400 -0.050 0.000 2.359 128 D HA 0.413 5.053 4.640 0.001 0.000 0.230 128 D C -1.617 174.665 176.300 -0.030 0.000 1.118 128 D CA -1.741 52.237 54.000 -0.036 0.000 0.844 128 D CB 1.673 42.457 40.800 -0.026 0.000 1.059 128 D HN 0.525 nan 8.370 nan 0.000 0.493 129 P HA 0.088 nan 4.420 nan 0.000 0.253 129 P C -0.109 177.139 177.300 -0.086 0.000 1.459 129 P CA -0.274 62.797 63.100 -0.050 0.000 0.908 129 P CB -0.158 31.551 31.700 0.014 0.000 1.470 130 T N 0.719 115.233 114.554 -0.068 0.000 2.902 130 T HA 0.320 4.670 4.350 0.001 0.000 0.301 130 T C 1.506 176.150 174.700 -0.093 0.000 1.012 130 T CA 1.556 63.620 62.100 -0.061 0.000 1.151 130 T CB -0.015 68.828 68.868 -0.042 0.000 0.946 130 T HN 0.387 nan 8.240 nan 0.000 0.542 131 G N 2.240 110.994 108.800 -0.077 0.000 2.195 131 G HA2 -0.290 3.671 3.960 0.001 0.000 0.246 131 G HA3 -0.290 3.671 3.960 0.001 0.000 0.246 131 G C 1.138 175.969 174.900 -0.114 0.000 0.984 131 G CA 0.216 45.263 45.100 -0.088 0.000 0.633 131 G HN 0.662 nan 8.290 nan 0.000 0.525 132 V N 2.195 122.025 119.914 -0.140 0.000 2.469 132 V HA -0.096 4.024 4.120 0.001 0.000 0.251 132 V C 2.285 178.374 176.094 -0.010 0.000 1.064 132 V CA 3.052 65.271 62.300 -0.135 0.000 1.066 132 V CB -0.149 31.630 31.823 -0.073 0.000 0.667 132 V HN 0.737 nan 8.190 nan 0.000 0.461 133 D N -0.639 119.763 120.400 0.003 0.000 2.336 133 D HA 0.056 4.696 4.640 0.001 0.000 0.228 133 D C 0.748 177.044 176.300 -0.006 0.000 1.120 133 D CA 0.645 54.653 54.000 0.013 0.000 0.839 133 D CB -0.102 40.710 40.800 0.020 0.000 0.932 133 D HN 0.584 nan 8.370 nan 0.000 0.509 134 S N -1.190 114.496 115.700 -0.022 0.000 2.767 134 S HA 0.352 4.822 4.470 0.001 0.000 0.300 134 S C 0.936 175.522 174.600 -0.023 0.000 1.123 134 S CA -0.738 57.448 58.200 -0.024 0.000 0.992 134 S CB 2.136 65.317 63.200 -0.031 0.000 1.138 134 S HN -0.050 nan 8.310 nan 0.000 0.550 135 E N 0.006 120.194 120.200 -0.020 0.000 2.216 135 E HA -0.053 4.298 4.350 0.001 0.000 0.192 135 E C 1.564 178.150 176.600 -0.023 0.000 0.988 135 E CA 0.701 57.091 56.400 -0.016 0.000 0.834 135 E CB 0.019 29.711 29.700 -0.013 0.000 0.772 135 E HN 0.804 nan 8.360 nan 0.000 0.479 136 E N -0.494 119.686 120.200 -0.032 0.000 2.478 136 E HA 0.077 4.427 4.350 0.001 0.000 0.194 136 E C 0.522 177.084 176.600 -0.063 0.000 1.045 136 E CA 0.348 56.725 56.400 -0.038 0.000 0.868 136 E CB 0.267 29.946 29.700 -0.034 0.000 0.885 136 E HN 0.293 nan 8.360 nan 0.000 0.505 137 G N 0.356 109.105 108.800 -0.084 0.000 2.804 137 G HA2 -0.197 3.763 3.960 0.001 0.000 0.230 137 G HA3 -0.197 3.763 3.960 0.001 0.000 0.230 137 G C -0.202 174.556 174.900 -0.237 0.000 1.386 137 G CA -0.424 44.580 45.100 -0.160 0.000 0.875 137 G HN 0.488 nan 8.290 nan 0.000 0.557 138 A N -1.057 121.484 122.820 -0.464 0.000 2.311 138 A HA 0.940 5.260 4.320 0.001 0.000 0.334 138 A C 0.294 177.649 177.584 -0.381 0.000 1.139 138 A CA 0.602 52.356 52.037 -0.470 0.000 0.830 138 A CB 1.596 20.205 19.000 -0.651 0.000 1.234 138 A HN 1.592 nan 8.150 nan 0.000 0.483 139 T N 0.322 114.793 114.554 -0.139 0.000 2.861 139 T HA 0.580 4.930 4.350 0.001 0.000 0.287 139 T C -0.938 173.835 174.700 0.122 0.000 1.003 139 T CA -0.201 61.916 62.100 0.030 0.000 0.977 139 T CB 0.843 69.720 68.868 0.015 0.000 0.996 139 T HN 0.761 nan 8.240 nan 0.000 0.448 140 c N 2.028 120.773 118.600 0.242 0.000 3.086 140 c HA 0.959 5.529 4.570 0.001 0.000 0.311 140 c C -0.349 173.880 174.090 0.232 0.000 1.260 140 c CA -0.720 55.767 56.329 0.262 0.000 1.426 140 c CB 1.383 44.114 42.510 0.367 0.000 1.826 140 c HN 1.094 nan 8.230 nan 0.000 0.474 141 A N 0.912 123.860 122.820 0.213 0.000 2.454 141 A HA 0.924 5.244 4.320 0.001 0.000 0.302 141 A C -1.411 176.174 177.584 0.002 0.000 1.079 141 A CA -0.516 51.562 52.037 0.068 0.000 0.731 141 A CB 1.662 20.685 19.000 0.037 0.000 1.299 141 A HN 1.448 nan 8.150 nan 0.000 0.413 142 V N 1.743 121.502 119.914 -0.259 0.000 2.733 142 V HA 0.522 4.642 4.120 0.001 0.000 0.306 142 V C -1.016 174.818 176.094 -0.434 0.000 1.084 142 V CA -0.726 61.311 62.300 -0.438 0.000 0.905 142 V CB 1.931 33.165 31.823 -0.982 0.000 1.010 142 V HN 0.918 nan 8.190 nan 0.000 0.424 143 K N 5.590 125.767 120.400 -0.372 0.000 2.172 143 K HA 0.587 4.907 4.320 0.001 0.000 0.276 143 K C -1.429 174.716 176.600 -0.758 0.000 1.013 143 K CA -0.081 55.989 56.287 -0.361 0.000 0.913 143 K CB 1.366 33.777 32.500 -0.148 0.000 1.055 143 K HN 0.554 nan 8.250 nan 0.000 0.461 144 F N 0.410 120.132 119.950 -0.380 0.000 2.508 144 F HA 0.626 5.153 4.527 0.000 0.000 0.325 144 F C 0.799 176.377 175.800 -0.369 0.000 1.090 144 F CA -0.307 57.490 58.000 -0.339 0.000 0.945 144 F CB 2.398 41.388 39.000 -0.016 0.000 1.156 144 F HN 0.655 nan 8.300 nan 0.000 0.463 145 G N 0.284 108.978 108.800 -0.178 0.000 2.430 145 G HA2 0.371 4.331 3.960 0.001 0.000 0.300 145 G HA3 0.371 4.331 3.960 0.001 0.000 0.300 145 G C -1.661 173.419 174.900 0.300 0.000 1.330 145 G CA -0.863 44.280 45.100 0.072 0.000 0.813 145 G HN 0.612 nan 8.290 nan 0.000 0.487 146 S N -0.756 115.159 115.700 0.359 0.000 2.576 146 S HA 0.226 4.696 4.470 0.001 0.000 0.276 146 S C 0.800 175.688 174.600 0.480 0.000 1.339 146 S CA -0.102 58.338 58.200 0.401 0.000 1.039 146 S CB 0.458 63.899 63.200 0.402 0.000 0.902 146 S HN 0.595 nan 8.310 nan 0.000 0.516 147 W N 4.045 125.470 121.300 0.208 0.000 2.576 147 W HA 0.081 4.741 4.660 0.001 0.000 0.275 147 W C 1.049 177.569 176.519 0.001 0.000 1.241 147 W CA 1.058 58.468 57.345 0.108 0.000 1.328 147 W CB 0.227 29.729 29.460 0.070 0.000 1.092 147 W HN 0.689 nan 8.180 nan 0.000 0.586 148 V N -2.876 117.070 119.914 0.052 0.000 3.330 148 V HA 0.315 4.435 4.120 0.001 0.000 0.309 148 V C -1.047 174.889 176.094 -0.263 0.000 1.481 148 V CA -0.266 61.920 62.300 -0.191 0.000 1.068 148 V CB -0.942 30.736 31.823 -0.242 0.000 0.935 148 V HN -0.042 nan 8.190 nan 0.000 0.453 149 Y N 1.614 121.990 120.300 0.127 0.000 2.409 149 Y HA 0.736 5.287 4.550 0.000 0.000 0.343 149 Y C 0.891 176.871 175.900 0.132 0.000 0.973 149 Y CA -0.353 57.823 58.100 0.126 0.000 1.064 149 Y CB 2.068 40.613 38.460 0.142 0.000 1.207 149 Y HN 0.266 nan 8.280 nan 0.000 0.452 150 S N 0.497 116.322 115.700 0.208 0.000 2.617 150 S HA 0.245 4.716 4.470 0.001 0.000 0.259 150 S C 1.454 175.990 174.600 -0.107 0.000 1.301 150 S CA -0.119 57.970 58.200 -0.184 0.000 0.984 150 S CB 0.867 63.767 63.200 -0.502 0.000 0.954 150 S HN 0.966 nan 8.310 nan 0.000 0.572 151 G N -0.511 108.102 108.800 -0.311 0.000 2.559 151 G HA2 0.002 3.962 3.960 0.001 0.000 0.216 151 G HA3 0.002 3.962 3.960 0.001 0.000 0.216 151 G C 0.591 175.506 174.900 0.025 0.000 1.126 151 G CA 0.079 45.103 45.100 -0.127 0.000 0.778 151 G HN 0.608 nan 8.290 nan 0.000 0.543 152 F N 0.438 120.332 119.950 -0.093 0.000 2.780 152 F HA 0.261 4.787 4.527 -0.000 0.000 0.299 152 F C 2.197 177.980 175.800 -0.029 0.000 1.146 152 F CA -0.005 57.963 58.000 -0.054 0.000 1.428 152 F CB 0.258 39.222 39.000 -0.060 0.000 1.115 152 F HN 0.266 nan 8.300 nan 0.000 0.583 153 E N -0.806 119.490 120.200 0.160 0.000 2.357 153 E HA 0.269 4.619 4.350 0.001 0.000 0.202 153 E C 0.178 176.752 176.600 -0.044 0.000 0.855 153 E CA 0.274 56.710 56.400 0.060 0.000 1.048 153 E CB 0.862 30.651 29.700 0.148 0.000 1.037 153 E HN 0.043 nan 8.360 nan 0.000 0.499 154 I N 1.871 122.447 120.570 0.010 0.000 2.389 154 I HA 0.207 4.377 4.170 0.001 0.000 0.288 154 I C -1.027 175.133 176.117 0.070 0.000 0.999 154 I CA -0.799 60.513 61.300 0.020 0.000 1.129 154 I CB 1.599 39.629 38.000 0.049 0.000 1.288 154 I HN -0.051 nan 8.210 nan 0.000 0.444 155 D N 6.755 127.195 120.400 0.067 0.000 2.347 155 D HA 0.298 4.938 4.640 0.001 0.000 0.235 155 D C -0.869 175.481 176.300 0.083 0.000 1.149 155 D CA -0.323 53.722 54.000 0.076 0.000 0.850 155 D CB 1.122 41.965 40.800 0.071 0.000 1.061 155 D HN 0.155 nan 8.370 nan 0.000 0.487 156 L N 4.439 125.716 121.223 0.090 0.000 2.290 156 L HA 0.369 4.709 4.340 0.001 0.000 0.284 156 L C -0.004 176.913 176.870 0.079 0.000 1.078 156 L CA 0.147 55.044 54.840 0.094 0.000 0.815 156 L CB 0.640 42.765 42.059 0.110 0.000 1.162 156 L HN 0.238 nan 8.230 nan 0.000 0.435 157 K N 1.723 122.165 120.400 0.070 0.000 2.400 157 K HA 0.710 5.031 4.320 0.001 0.000 0.246 157 K C -0.569 176.059 176.600 0.046 0.000 0.995 157 K CA -0.584 55.737 56.287 0.056 0.000 0.840 157 K CB 2.214 34.744 32.500 0.050 0.000 1.293 157 K HN 0.690 nan 8.250 nan 0.000 0.445 158 T N -3.119 111.459 114.554 0.039 0.000 2.916 158 T HA 0.391 4.741 4.350 0.001 0.000 0.292 158 T C 0.215 174.927 174.700 0.020 0.000 1.064 158 T CA -0.658 61.459 62.100 0.027 0.000 1.011 158 T CB 1.590 70.480 68.868 0.037 0.000 1.152 158 T HN 0.334 nan 8.240 nan 0.000 0.510 159 D N 0.104 120.511 120.400 0.011 0.000 2.301 159 D HA 0.121 4.761 4.640 0.001 0.000 0.206 159 D C 0.554 176.861 176.300 0.012 0.000 0.979 159 D CA 0.885 54.890 54.000 0.008 0.000 0.874 159 D CB 0.793 41.593 40.800 0.000 0.000 0.968 159 D HN 0.659 nan 8.370 nan 0.000 0.510 160 T N 0.097 114.660 114.554 0.016 0.000 2.889 160 T HA 0.117 4.468 4.350 0.001 0.000 0.315 160 T C -0.819 173.896 174.700 0.025 0.000 1.291 160 T CA -0.717 61.394 62.100 0.018 0.000 1.028 160 T CB 1.931 70.808 68.868 0.015 0.000 1.235 160 T HN -0.161 nan 8.240 nan 0.000 0.491 161 D N 1.697 122.111 120.400 0.023 0.000 2.339 161 D HA 0.059 4.699 4.640 0.001 0.000 0.217 161 D C 0.152 176.465 176.300 0.021 0.000 1.050 161 D CA 0.122 54.138 54.000 0.026 0.000 0.856 161 D CB 0.286 41.099 40.800 0.022 0.000 0.922 161 D HN 0.343 nan 8.370 nan 0.000 0.518 162 Q N 1.108 120.919 119.800 0.019 0.000 2.296 162 Q HA 0.287 4.627 4.340 0.001 0.000 0.257 162 Q C -0.110 175.904 176.000 0.023 0.000 0.942 162 Q CA -0.632 55.180 55.803 0.015 0.000 0.939 162 Q CB 2.400 31.145 28.738 0.012 0.000 1.198 162 Q HN 0.019 nan 8.270 nan 0.000 0.429 163 V N 2.656 122.581 119.914 0.018 0.000 2.655 163 V HA -0.076 4.044 4.120 0.001 0.000 0.300 163 V C 0.646 176.759 176.094 0.031 0.000 1.044 163 V CA -0.094 62.226 62.300 0.033 0.000 1.095 163 V CB 0.694 32.518 31.823 0.002 0.000 0.952 163 V HN 0.649 nan 8.190 nan 0.000 0.485 164 D N 4.112 124.541 120.400 0.048 0.000 2.382 164 D HA 0.093 4.734 4.640 0.001 0.000 0.259 164 D C 0.434 176.765 176.300 0.051 0.000 1.224 164 D CA 0.354 54.382 54.000 0.047 0.000 0.894 164 D CB 0.800 41.633 40.800 0.055 0.000 1.127 164 D HN 0.481 nan 8.370 nan 0.000 0.487 165 L N 2.896 124.146 121.223 0.045 0.000 2.808 165 L HA 0.002 4.343 4.340 0.001 0.000 0.246 165 L C 2.081 179.011 176.870 0.100 0.000 1.153 165 L CA -0.037 54.840 54.840 0.061 0.000 0.956 165 L CB 0.150 42.205 42.059 -0.006 0.000 1.270 165 L HN 0.345 nan 8.230 nan 0.000 0.528 166 S N -1.941 113.806 115.700 0.078 0.000 2.474 166 S HA -0.056 4.414 4.470 0.001 0.000 0.235 166 S C 1.414 176.068 174.600 0.089 0.000 0.997 166 S CA 0.724 58.970 58.200 0.076 0.000 0.949 166 S CB -0.056 63.179 63.200 0.058 0.000 0.766 166 S HN 0.273 nan 8.310 nan 0.000 0.517 167 S N 0.250 116.006 115.700 0.093 0.000 2.602 167 S HA 0.309 4.779 4.470 0.001 0.000 0.240 167 S C -0.371 174.280 174.600 0.085 0.000 0.992 167 S CA -0.720 57.525 58.200 0.075 0.000 0.971 167 S CB -0.282 62.944 63.200 0.043 0.000 0.855 167 S HN 0.618 nan 8.310 nan 0.000 0.481 168 Y N 2.944 123.257 120.300 0.022 0.000 2.496 168 Y HA 0.179 4.730 4.550 0.001 0.000 0.334 168 Y C 0.161 176.117 175.900 0.093 0.000 1.080 168 Y CA -1.133 56.993 58.100 0.044 0.000 1.355 168 Y CB 0.018 38.498 38.460 0.032 0.000 1.193 168 Y HN 0.331 nan 8.280 nan 0.000 0.523 169 Y N 6.316 126.262 120.300 -0.590 0.000 2.804 169 Y HA 0.093 4.644 4.550 0.000 0.000 0.338 169 Y C 0.956 176.723 175.900 -0.222 0.000 1.252 169 Y CA -0.118 57.760 58.100 -0.370 0.000 1.576 169 Y CB 0.389 38.620 38.460 -0.381 0.000 1.223 169 Y HN 0.788 nan 8.280 nan 0.000 0.536 170 A N 3.662 126.267 122.820 -0.359 0.000 2.067 170 A HA -0.057 4.263 4.320 0.001 0.000 0.219 170 A C 1.691 178.986 177.584 -0.483 0.000 1.158 170 A CA 1.472 53.343 52.037 -0.278 0.000 0.661 170 A CB -0.254 18.672 19.000 -0.123 0.000 0.801 170 A HN 0.627 nan 8.150 nan 0.000 0.452 171 S N -0.231 114.797 115.700 -1.119 0.000 2.588 171 S HA 0.239 4.709 4.470 0.001 0.000 0.245 171 S C 0.533 174.708 174.600 -0.709 0.000 1.021 171 S CA -0.061 57.655 58.200 -0.806 0.000 1.006 171 S CB -0.088 62.801 63.200 -0.517 0.000 0.830 171 S HN 0.508 nan 8.310 nan 0.000 0.468 172 S N 1.543 116.886 115.700 -0.596 0.000 2.580 172 S HA 0.125 4.595 4.470 0.001 0.000 0.266 172 S C 1.351 175.930 174.600 -0.034 0.000 1.354 172 S CA -0.148 58.018 58.200 -0.057 0.000 1.008 172 S CB 0.405 63.645 63.200 0.065 0.000 0.898 172 S HN 0.188 nan 8.310 nan 0.000 0.555 173 K N 1.055 121.437 120.400 -0.030 0.000 2.365 173 K HA 0.052 4.372 4.320 0.001 0.000 0.199 173 K C -0.531 175.733 176.600 -0.560 0.000 1.045 173 K CA 0.895 56.980 56.287 -0.338 0.000 0.962 173 K CB -0.236 31.963 32.500 -0.502 0.000 0.759 173 K HN 0.604 nan 8.250 nan 0.000 0.469 174 Y N 1.064 121.470 120.300 0.175 0.000 2.425 174 Y HA 0.200 4.750 4.550 0.001 0.000 0.344 174 Y C 0.082 176.140 175.900 0.263 0.000 0.969 174 Y CA -1.483 56.758 58.100 0.235 0.000 1.052 174 Y CB 1.481 40.127 38.460 0.309 0.000 1.215 174 Y HN -0.031 nan 8.280 nan 0.000 0.451 175 E N 2.664 123.052 120.200 0.314 0.000 2.214 175 E HA 0.558 4.908 4.350 0.001 0.000 0.274 175 E C -1.088 175.573 176.600 0.101 0.000 0.977 175 E CA -0.872 55.643 56.400 0.190 0.000 0.827 175 E CB 1.767 31.532 29.700 0.109 0.000 1.130 175 E HN 0.349 nan 8.360 nan 0.000 0.394 176 I N 3.847 124.346 120.570 -0.118 0.000 2.325 176 I HA 0.044 4.214 4.170 0.001 0.000 0.291 176 I C 1.136 177.220 176.117 -0.055 0.000 1.019 176 I CA -0.327 60.886 61.300 -0.145 0.000 1.302 176 I CB 0.617 38.368 38.000 -0.414 0.000 1.401 176 I HN 0.779 nan 8.210 nan 0.000 0.485 177 L N 4.072 125.301 121.223 0.009 0.000 2.127 177 L HA 0.018 4.359 4.340 0.001 0.000 0.203 177 L C 0.941 177.805 176.870 -0.010 0.000 1.080 177 L CA 0.840 55.682 54.840 0.003 0.000 0.768 177 L CB -0.202 41.865 42.059 0.014 0.000 0.924 177 L HN 0.806 nan 8.230 nan 0.000 0.444 178 S N -1.095 114.602 115.700 -0.005 0.000 2.567 178 S HA 0.740 5.210 4.470 0.001 0.000 0.270 178 S C -1.341 173.248 174.600 -0.018 0.000 1.152 178 S CA -0.272 57.919 58.200 -0.016 0.000 0.835 178 S CB 2.279 65.476 63.200 -0.005 0.000 1.115 178 S HN 0.114 nan 8.310 nan 0.000 0.459 179 A N 1.977 124.778 122.820 -0.032 0.000 2.442 179 A HA 0.789 5.109 4.320 0.001 0.000 0.284 179 A C -0.194 177.371 177.584 -0.032 0.000 1.058 179 A CA -0.278 51.733 52.037 -0.042 0.000 0.738 179 A CB 0.995 19.952 19.000 -0.072 0.000 1.242 179 A HN 1.704 nan 8.150 nan 0.000 0.421 180 T N 0.034 114.569 114.554 -0.030 0.000 2.912 180 T HA 0.718 5.068 4.350 0.001 0.000 0.288 180 T C -0.637 174.047 174.700 -0.026 0.000 1.030 180 T CA -0.687 61.403 62.100 -0.017 0.000 1.020 180 T CB 1.531 70.396 68.868 -0.004 0.000 1.056 180 T HN 0.821 nan 8.240 nan 0.000 0.480 181 Q N 0.982 120.784 119.800 0.003 0.000 2.347 181 Q HA 0.572 4.912 4.340 0.001 0.000 0.265 181 Q C -1.361 174.664 176.000 0.042 0.000 1.024 181 Q CA -0.840 54.978 55.803 0.025 0.000 0.731 181 Q CB 1.386 30.183 28.738 0.099 0.000 1.245 181 Q HN 0.604 nan 8.270 nan 0.000 0.472 182 T N 2.184 116.760 114.554 0.038 0.000 2.812 182 T HA 0.361 4.711 4.350 0.001 0.000 0.282 182 T C -0.591 174.143 174.700 0.056 0.000 0.990 182 T CA -0.749 61.376 62.100 0.042 0.000 0.960 182 T CB 1.461 70.347 68.868 0.030 0.000 0.948 182 T HN 0.539 nan 8.240 nan 0.000 0.438 183 R N 2.970 123.506 120.500 0.060 0.000 2.370 183 R HA 0.204 4.544 4.340 0.001 0.000 0.309 183 R C -0.543 175.797 176.300 0.067 0.000 1.059 183 R CA -0.009 56.132 56.100 0.069 0.000 0.981 183 R CB 0.381 30.719 30.300 0.064 0.000 0.972 183 R HN 0.634 nan 8.270 nan 0.000 0.437 184 Q N 2.911 122.759 119.800 0.080 0.000 2.342 184 Q HA 0.361 4.701 4.340 0.001 0.000 0.267 184 Q C -1.167 174.894 176.000 0.103 0.000 1.038 184 Q CA -1.039 54.814 55.803 0.083 0.000 0.832 184 Q CB 3.061 31.851 28.738 0.085 0.000 1.323 184 Q HN 0.374 nan 8.270 nan 0.000 0.448 185 V N 3.345 123.315 119.914 0.093 0.000 2.311 185 V HA 0.179 4.299 4.120 0.001 0.000 0.275 185 V C -0.247 175.925 176.094 0.131 0.000 1.022 185 V CA -0.683 61.679 62.300 0.103 0.000 0.830 185 V CB 1.092 32.958 31.823 0.073 0.000 1.012 185 V HN 0.652 nan 8.190 nan 0.000 0.452 186 Q N 2.418 122.335 119.800 0.195 0.000 2.230 186 Q HA 0.406 4.747 4.340 0.001 0.000 0.248 186 Q C -0.674 175.501 176.000 0.292 0.000 0.915 186 Q CA -0.534 55.404 55.803 0.224 0.000 0.900 186 Q CB 2.269 31.189 28.738 0.302 0.000 1.229 186 Q HN 0.812 nan 8.270 nan 0.000 0.439 187 H N 1.115 120.248 119.070 0.105 0.000 2.551 187 H HA 0.348 4.906 4.556 0.002 0.000 0.321 187 H C -1.512 173.842 175.328 0.042 0.000 1.028 187 H CA -0.304 55.814 56.048 0.117 0.000 1.215 187 H CB 0.321 30.108 29.762 0.041 0.000 1.414 187 H HN 0.454 nan 8.280 nan 0.000 0.480 188 Y N 2.591 122.714 120.300 -0.294 0.000 2.323 188 Y HA 0.110 4.660 4.550 0.001 0.000 0.331 188 Y C 1.499 177.148 175.900 -0.418 0.000 1.092 188 Y CA -0.116 57.822 58.100 -0.271 0.000 1.150 188 Y CB 1.798 40.114 38.460 -0.240 0.000 1.200 188 Y HN 0.803 nan 8.280 nan 0.000 0.472 189 S N -0.976 114.655 115.700 -0.116 0.000 2.607 189 S HA -0.123 4.347 4.470 0.001 0.000 0.224 189 S C 1.544 176.128 174.600 -0.026 0.000 0.969 189 S CA 0.474 58.638 58.200 -0.060 0.000 0.927 189 S CB -1.040 62.173 63.200 0.023 0.000 0.772 189 S HN 0.878 nan 8.310 nan 0.000 0.533 190 C N -0.226 119.061 119.300 -0.021 0.000 2.464 190 C HA 0.467 4.927 4.460 0.001 0.000 0.278 190 C C 0.883 175.867 174.990 -0.010 0.000 1.375 190 C CA -1.045 57.967 59.018 -0.012 0.000 1.761 190 C CB -1.753 25.974 27.740 -0.021 0.000 1.944 190 C HN 0.607 nan 8.230 nan 0.000 0.509 191 C N 0.295 119.577 119.300 -0.031 0.000 2.782 191 C HA 0.484 4.944 4.460 0.001 0.000 0.328 191 C C -1.673 173.304 174.990 -0.022 0.000 1.145 191 C CA -0.490 58.530 59.018 0.003 0.000 1.358 191 C CB 1.574 29.352 27.740 0.063 0.000 1.841 191 C HN 0.200 nan 8.230 nan 0.000 0.477 192 P HA -0.015 nan 4.420 nan 0.000 0.220 192 P C -0.026 177.272 177.300 -0.004 0.000 1.152 192 P CA 1.053 64.197 63.100 0.072 0.000 0.812 192 P CB 0.151 31.909 31.700 0.098 0.000 0.792 193 E N 1.750 121.872 120.200 -0.130 0.000 2.415 193 E HA 0.149 4.499 4.350 0.001 0.000 0.262 193 E C -2.090 174.194 176.600 -0.527 0.000 1.038 193 E CA -1.696 54.387 56.400 -0.528 0.000 0.921 193 E CB -1.079 28.226 29.700 -0.657 0.000 0.950 193 E HN 0.281 nan 8.360 nan 0.000 0.438 194 P HA 0.201 nan 4.420 nan 0.000 0.282 194 P C -1.307 175.641 177.300 -0.587 0.000 1.259 194 P CA -0.515 62.364 63.100 -0.369 0.000 0.826 194 P CB 0.509 32.067 31.700 -0.237 0.000 1.064 195 Y N 0.469 120.759 120.300 -0.016 0.000 2.409 195 Y HA 0.412 4.963 4.550 0.000 0.000 0.343 195 Y C 0.332 176.287 175.900 0.092 0.000 0.973 195 Y CA -0.870 57.243 58.100 0.021 0.000 1.064 195 Y CB 1.677 40.139 38.460 0.005 0.000 1.207 195 Y HN 0.090 nan 8.280 nan 0.000 0.452 196 I N 3.161 123.863 120.570 0.219 0.000 2.404 196 I HA 0.392 4.562 4.170 0.001 0.000 0.293 196 I C -0.678 175.569 176.117 0.217 0.000 0.992 196 I CA -0.942 60.467 61.300 0.181 0.000 1.149 196 I CB 1.219 39.293 38.000 0.123 0.000 1.315 196 I HN 0.716 nan 8.210 nan 0.000 0.446 197 D N 4.108 124.616 120.400 0.181 0.000 2.531 197 D HA 0.626 5.267 4.640 0.001 0.000 0.244 197 D C -1.196 175.168 176.300 0.107 0.000 1.090 197 D CA -0.675 53.401 54.000 0.127 0.000 0.989 197 D CB 2.118 42.981 40.800 0.104 0.000 1.433 197 D HN 0.140 nan 8.370 nan 0.000 0.492 198 V N 1.049 121.028 119.914 0.109 0.000 2.384 198 V HA 0.425 4.545 4.120 0.001 0.000 0.287 198 V C -0.634 175.531 176.094 0.118 0.000 1.020 198 V CA -0.823 61.559 62.300 0.136 0.000 0.850 198 V CB 1.042 32.987 31.823 0.203 0.000 0.987 198 V HN 0.611 nan 8.190 nan 0.000 0.436 199 N N 4.030 122.767 118.700 0.062 0.000 2.439 199 N HA 0.374 5.115 4.740 0.001 0.000 0.249 199 N C -0.908 174.584 175.510 -0.031 0.000 1.003 199 N CA -0.401 52.654 53.050 0.008 0.000 0.942 199 N CB 1.297 39.790 38.487 0.011 0.000 1.115 199 N HN 0.607 nan 8.380 nan 0.000 0.505 200 L N 5.320 126.483 121.223 -0.100 0.000 2.268 200 L HA 0.473 4.813 4.340 0.001 0.000 0.289 200 L C -1.220 175.559 176.870 -0.152 0.000 1.064 200 L CA -0.438 54.280 54.840 -0.203 0.000 0.824 200 L CB 0.661 42.470 42.059 -0.417 0.000 1.202 200 L HN 0.260 nan 8.230 nan 0.000 0.433 201 V N 6.185 126.048 119.914 -0.085 0.000 2.370 201 V HA 0.464 4.584 4.120 0.001 0.000 0.283 201 V C -0.294 175.795 176.094 -0.009 0.000 1.023 201 V CA -0.595 61.690 62.300 -0.026 0.000 0.857 201 V CB 1.613 33.436 31.823 -0.000 0.000 0.985 201 V HN 0.489 nan 8.190 nan 0.000 0.443 202 V N 4.942 124.884 119.914 0.048 0.000 2.409 202 V HA 0.458 4.578 4.120 0.001 0.000 0.291 202 V C -0.088 176.154 176.094 0.246 0.000 1.020 202 V CA -0.956 61.398 62.300 0.090 0.000 0.848 202 V CB 1.630 33.469 31.823 0.027 0.000 0.990 202 V HN 0.846 nan 8.190 nan 0.000 0.430 203 K N 5.713 126.222 120.400 0.181 0.000 2.240 203 K HA 0.705 5.025 4.320 0.001 0.000 0.271 203 K C -1.074 175.671 176.600 0.241 0.000 1.018 203 K CA -0.394 55.991 56.287 0.163 0.000 0.874 203 K CB 0.828 33.361 32.500 0.054 0.000 1.098 203 K HN 0.654 nan 8.250 nan 0.000 0.458 204 F N 1.544 121.490 119.950 -0.006 0.000 2.662 204 F HA 0.643 5.170 4.527 0.000 0.000 0.312 204 F C -1.094 174.743 175.800 0.061 0.000 1.113 204 F CA -1.231 56.780 58.000 0.018 0.000 0.951 204 F CB 1.198 40.207 39.000 0.015 0.000 1.344 204 F HN 0.513 nan 8.300 nan 0.000 0.462 205 R N 0.035 120.643 120.500 0.180 0.000 2.795 205 R HA 0.494 4.835 4.340 0.001 0.000 0.268 205 R C -1.653 174.837 176.300 0.316 0.000 1.041 205 R CA -1.077 55.094 56.100 0.117 0.000 0.927 205 R CB 1.566 31.882 30.300 0.026 0.000 1.235 205 R HN 0.761 nan 8.270 nan 0.000 0.463 206 E N 0.971 121.295 120.200 0.208 0.000 2.376 206 E HA 0.044 4.394 4.350 0.001 0.000 0.266 206 E C 0.401 177.008 176.600 0.012 0.000 1.009 206 E CA -0.066 56.372 56.400 0.064 0.000 0.902 206 E CB 1.358 31.064 29.700 0.011 0.000 0.972 206 E HN 0.408 nan 8.360 nan 0.000 0.439 207 R N 2.467 122.937 120.500 -0.048 0.000 2.062 207 R HA -0.071 4.270 4.340 0.001 0.000 0.231 207 R C 1.238 177.516 176.300 -0.037 0.000 1.136 207 R CA 1.327 57.410 56.100 -0.028 0.000 0.948 207 R CB 0.267 30.539 30.300 -0.046 0.000 0.845 207 R HN 0.399 nan 8.270 nan 0.000 0.430 208 R N 0.000 120.464 120.500 -0.060 0.000 2.786 208 R HA 0.000 4.340 4.340 0.001 0.000 0.208 208 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 208 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535