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 1p33_1_C DATA FIRST_RESID 4 DATA SEQUENCE PTAPVALVTG AAKRLGSSIA EALHAEGYTV CLHYHRSAAD ASTLAATLNA DATA SEQUENCE RRPNSAITVQ ADLSNVATAS XXXXXXSVPV TLFSRCSALV DACYMHWGRC DATA SEQUENCE DVLVNNASSF YPTPLLRKXX XXXXXXXXXK ESLEVAAADL FGSNAIAPYF DATA SEQUENCE LIKAFAQRVA DTRAEQRGTS YSIVNMVDAM TSQPLLGYTM YTMAKEALEG DATA SEQUENCE LTRSAALELA SLQIRVNGVS PGLSVLPDDM PFSVQEDYRR KVPLYQRNSS DATA SEQUENCE AEEVSDVVIF LCSPKAKYIT GTCIKVDGGY SLTRA 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.272 177.300 -0.047 0.000 1.155 4 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 4 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 5 T N -0.480 114.037 114.554 -0.062 0.000 2.916 5 T HA 0.778 5.129 4.350 0.001 0.000 0.292 5 T C -1.050 173.564 174.700 -0.145 0.000 1.064 5 T CA -0.241 61.807 62.100 -0.085 0.000 1.011 5 T CB 1.145 69.981 68.868 -0.053 0.000 1.152 5 T HN 0.622 nan 8.240 nan 0.000 0.510 6 A N 3.544 126.256 122.820 -0.180 0.000 2.409 6 A HA 0.613 4.933 4.320 0.001 0.000 0.262 6 A C -2.477 174.924 177.584 -0.304 0.000 1.113 6 A CA -1.174 50.704 52.037 -0.265 0.000 0.790 6 A CB -0.326 18.507 19.000 -0.278 0.000 1.046 6 A HN 0.539 nan 8.150 nan 0.000 0.496 7 P HA 0.204 nan 4.420 nan 0.000 0.266 7 P C -0.673 176.531 177.300 -0.161 0.000 1.195 7 P CA 0.120 63.021 63.100 -0.332 0.000 0.768 7 P CB 0.694 31.921 31.700 -0.789 0.000 0.838 8 V N 2.525 122.428 119.914 -0.018 0.000 2.483 8 V HA 0.687 4.808 4.120 0.001 0.000 0.295 8 V C 0.178 176.376 176.094 0.173 0.000 1.035 8 V CA -0.545 61.741 62.300 -0.024 0.000 0.896 8 V CB 1.429 33.240 31.823 -0.020 0.000 0.986 8 V HN 0.622 nan 8.190 nan 0.000 0.447 9 A N 4.739 127.633 122.820 0.124 0.000 2.343 9 A HA 0.802 5.123 4.320 0.001 0.000 0.308 9 A C -1.212 176.432 177.584 0.101 0.000 1.092 9 A CA -0.513 51.566 52.037 0.071 0.000 0.751 9 A CB 1.292 20.220 19.000 -0.121 0.000 1.203 9 A HN 0.830 nan 8.150 nan 0.000 0.452 10 L N 3.961 125.262 121.223 0.130 0.000 2.265 10 L HA 0.684 5.025 4.340 0.001 0.000 0.289 10 L C -1.095 175.832 176.870 0.095 0.000 1.033 10 L CA -0.199 54.730 54.840 0.149 0.000 0.814 10 L CB 1.248 43.421 42.059 0.191 0.000 1.203 10 L HN 0.363 nan 8.230 nan 0.000 0.423 11 V N 4.133 124.110 119.914 0.106 0.000 2.378 11 V HA 0.498 4.619 4.120 0.001 0.000 0.288 11 V C 0.407 176.589 176.094 0.147 0.000 1.016 11 V CA -0.378 61.974 62.300 0.087 0.000 0.840 11 V CB 1.586 33.452 31.823 0.071 0.000 0.994 11 V HN 0.883 nan 8.190 nan 0.000 0.431 12 T N 0.784 115.407 114.554 0.115 0.000 2.913 12 T HA 0.538 4.889 4.350 0.001 0.000 0.287 12 T C 1.028 175.914 174.700 0.309 0.000 1.008 12 T CA 0.257 62.478 62.100 0.203 0.000 1.067 12 T CB 1.377 70.196 68.868 -0.082 0.000 0.996 12 T HN 1.842 nan 8.240 nan 0.000 0.513 13 G N 0.923 110.061 108.800 0.562 0.000 2.366 13 G HA2 -0.016 3.945 3.960 0.001 0.000 0.299 13 G HA3 -0.016 3.945 3.960 0.001 0.000 0.299 13 G C 0.596 175.604 174.900 0.179 0.000 1.020 13 G CA -0.002 45.269 45.100 0.284 0.000 1.026 13 G HN 1.552 nan 8.290 nan 0.000 0.512 14 A N -0.892 122.035 122.820 0.177 0.000 2.415 14 A HA 0.748 5.068 4.320 0.001 0.000 0.248 14 A C 2.181 179.815 177.584 0.084 0.000 1.299 14 A CA 1.163 53.270 52.037 0.117 0.000 0.899 14 A CB -0.080 18.993 19.000 0.121 0.000 0.997 14 A HN 1.684 nan 8.150 nan 0.000 0.506 15 A N 0.226 123.096 122.820 0.084 0.000 1.897 15 A HA 0.150 4.471 4.320 0.001 0.000 0.215 15 A C 1.191 178.782 177.584 0.013 0.000 1.181 15 A CA 1.195 53.252 52.037 0.033 0.000 0.620 15 A CB 0.071 19.087 19.000 0.026 0.000 0.821 15 A HN 0.477 nan 8.150 nan 0.000 0.443 16 K N -3.255 117.161 120.400 0.027 0.000 2.318 16 K HA 0.581 4.901 4.320 0.001 0.000 0.265 16 K C -0.028 176.582 176.600 0.015 0.000 1.055 16 K CA -1.049 55.245 56.287 0.012 0.000 0.896 16 K CB 1.357 33.861 32.500 0.008 0.000 1.479 16 K HN 0.217 nan 8.250 nan 0.000 0.449 17 R N -0.315 120.186 120.500 0.002 0.000 3.726 17 R HA -0.316 4.025 4.340 0.001 0.000 0.510 17 R C 1.544 177.843 176.300 -0.001 0.000 0.241 17 R CA 1.544 57.642 56.100 -0.004 0.000 1.592 17 R CB -1.743 28.555 30.300 -0.004 0.000 0.955 17 R HN 0.520 nan 8.270 nan 0.000 0.585 18 L N 0.123 121.344 121.223 -0.002 0.000 2.013 18 L HA -0.201 4.139 4.340 0.001 0.000 0.212 18 L C 2.644 179.521 176.870 0.011 0.000 1.073 18 L CA 1.955 56.795 54.840 -0.001 0.000 0.753 18 L CB -0.998 41.056 42.059 -0.007 0.000 0.890 18 L HN 0.851 nan 8.230 nan 0.000 0.432 19 G N -0.927 107.888 108.800 0.025 0.000 2.491 19 G HA2 -0.383 3.577 3.960 0.001 0.000 0.218 19 G HA3 -0.383 3.577 3.960 0.001 0.000 0.218 19 G C 1.791 176.712 174.900 0.035 0.000 1.180 19 G CA 1.216 46.340 45.100 0.041 0.000 0.774 19 G HN 0.412 nan 8.290 nan 0.000 0.562 20 S N -0.054 115.663 115.700 0.029 0.000 2.383 20 S HA -0.158 4.312 4.470 0.001 0.000 0.229 20 S C 2.540 177.146 174.600 0.010 0.000 1.030 20 S CA 2.041 60.251 58.200 0.018 0.000 1.002 20 S CB -0.505 62.699 63.200 0.006 0.000 0.829 20 S HN 0.349 nan 8.310 nan 0.000 0.467 21 S N 0.106 115.811 115.700 0.008 0.000 2.406 21 S HA 0.077 4.548 4.470 0.001 0.000 0.228 21 S C 1.722 176.329 174.600 0.010 0.000 1.020 21 S CA 1.050 59.253 58.200 0.006 0.000 0.965 21 S CB -0.451 62.750 63.200 0.001 0.000 0.798 21 S HN 0.620 nan 8.310 nan 0.000 0.488 22 I N 1.426 122.002 120.570 0.010 0.000 2.193 22 I HA -0.102 4.068 4.170 0.001 0.000 0.240 22 I C 2.820 178.941 176.117 0.008 0.000 1.084 22 I CA 1.054 62.356 61.300 0.003 0.000 1.365 22 I CB -0.595 37.403 38.000 -0.003 0.000 1.064 22 I HN 0.339 nan 8.210 nan 0.000 0.410 23 A N 0.134 122.967 122.820 0.022 0.000 1.917 23 A HA -0.271 4.050 4.320 0.001 0.000 0.219 23 A C 2.298 179.919 177.584 0.061 0.000 1.182 23 A CA 1.885 53.946 52.037 0.040 0.000 0.633 23 A CB -0.622 18.408 19.000 0.050 0.000 0.819 23 A HN 0.447 nan 8.150 nan 0.000 0.448 24 E N -0.587 119.636 120.200 0.039 0.000 2.028 24 E HA -0.103 4.248 4.350 0.001 0.000 0.191 24 E C 2.435 179.091 176.600 0.093 0.000 0.988 24 E CA 0.929 57.357 56.400 0.046 0.000 0.799 24 E CB -0.254 29.452 29.700 0.010 0.000 0.755 24 E HN 0.561 nan 8.360 nan 0.000 0.447 25 A N 1.331 124.185 122.820 0.057 0.000 1.883 25 A HA -0.195 4.126 4.320 0.001 0.000 0.217 25 A C 2.252 179.877 177.584 0.069 0.000 1.186 25 A CA 1.226 53.297 52.037 0.055 0.000 0.624 25 A CB -0.779 18.239 19.000 0.031 0.000 0.822 25 A HN 0.204 nan 8.150 nan 0.000 0.444 26 L N -1.474 119.774 121.223 0.041 0.000 2.046 26 L HA -0.212 4.129 4.340 0.001 0.000 0.208 26 L C 2.771 179.731 176.870 0.149 0.000 1.077 26 L CA 1.653 56.501 54.840 0.012 0.000 0.747 26 L CB -0.687 41.291 42.059 -0.135 0.000 0.896 26 L HN 0.637 nan 8.230 nan 0.000 0.432 27 H N 0.479 119.581 119.070 0.053 0.000 2.353 27 H HA -0.149 4.407 4.556 0.001 0.000 0.300 27 H C 2.030 177.389 175.328 0.052 0.000 1.090 27 H CA 1.676 57.758 56.048 0.056 0.000 1.327 27 H CB 0.308 30.088 29.762 0.031 0.000 1.383 27 H HN 0.320 nan 8.280 nan 0.000 0.508 28 A N 0.946 123.875 122.820 0.182 0.000 2.121 28 A HA -0.082 4.239 4.320 0.001 0.000 0.218 28 A C 2.150 179.756 177.584 0.037 0.000 1.154 28 A CA 1.044 53.145 52.037 0.107 0.000 0.679 28 A CB -0.129 18.942 19.000 0.117 0.000 0.795 28 A HN 0.384 nan 8.150 nan 0.000 0.458 29 E N -1.427 118.813 120.200 0.066 0.000 2.435 29 E HA 0.121 4.472 4.350 0.001 0.000 0.195 29 E C 1.382 177.979 176.600 -0.006 0.000 1.029 29 E CA 0.851 57.294 56.400 0.071 0.000 0.865 29 E CB 0.163 29.971 29.700 0.180 0.000 0.833 29 E HN 0.749 nan 8.360 nan 0.000 0.510 30 G N 0.031 108.789 108.800 -0.070 0.000 2.296 30 G HA2 -0.216 3.745 3.960 0.001 0.000 0.188 30 G HA3 -0.216 3.745 3.960 0.001 0.000 0.188 30 G C -0.059 174.690 174.900 -0.251 0.000 1.000 30 G CA -0.395 44.592 45.100 -0.188 0.000 0.672 30 G HN 0.161 nan 8.290 nan 0.000 0.483 31 Y N 2.077 122.260 120.300 -0.196 0.000 2.480 31 Y HA 0.464 5.015 4.550 0.001 0.000 0.338 31 Y C 1.250 176.982 175.900 -0.279 0.000 1.220 31 Y CA 1.061 59.040 58.100 -0.201 0.000 1.430 31 Y CB 0.853 39.241 38.460 -0.120 0.000 1.311 31 Y HN 0.019 nan 8.280 nan 0.000 0.575 32 T N 3.871 118.294 114.554 -0.218 0.000 2.767 32 T HA 0.511 4.862 4.350 0.001 0.000 0.288 32 T C -0.572 173.935 174.700 -0.322 0.000 0.963 32 T CA -0.771 61.066 62.100 -0.439 0.000 1.019 32 T CB 0.274 68.535 68.868 -1.012 0.000 0.923 32 T HN 0.499 nan 8.240 nan 0.000 0.468 33 V N 0.153 120.011 119.914 -0.093 0.000 2.769 33 V HA 0.720 4.841 4.120 0.001 0.000 0.312 33 V C -0.069 176.156 176.094 0.217 0.000 1.058 33 V CA -1.199 61.138 62.300 0.062 0.000 0.952 33 V CB 1.425 33.325 31.823 0.127 0.000 1.019 33 V HN 1.007 nan 8.190 nan 0.000 0.445 34 C N 6.072 125.526 119.300 0.257 0.000 2.258 34 C HA 0.596 5.056 4.460 0.001 0.000 0.321 34 C C 0.051 175.174 174.990 0.223 0.000 1.168 34 C CA -0.671 58.532 59.018 0.308 0.000 1.531 34 C CB -1.452 26.488 27.740 0.334 0.000 2.095 34 C HN 0.906 nan 8.230 nan 0.000 0.449 35 L N 7.610 128.956 121.223 0.205 0.000 2.433 35 L HA 0.285 4.626 4.340 0.001 0.000 0.284 35 L C 0.926 177.942 176.870 0.243 0.000 1.120 35 L CA 0.232 55.190 54.840 0.197 0.000 0.879 35 L CB -0.266 41.886 42.059 0.156 0.000 1.232 35 L HN 0.720 nan 8.230 nan 0.000 0.454 36 H N 5.168 124.329 119.070 0.151 0.000 2.487 36 H HA 0.370 4.927 4.556 0.001 0.000 0.333 36 H C -1.305 174.128 175.328 0.175 0.000 1.114 36 H CA -0.375 55.734 56.048 0.102 0.000 1.310 36 H CB 1.399 31.191 29.762 0.051 0.000 1.462 36 H HN 0.540 nan 8.280 nan 0.000 0.516 37 Y N 1.989 121.750 120.300 -0.898 0.000 2.615 37 Y HA 0.283 4.833 4.550 0.001 0.000 0.341 37 Y C -0.185 175.414 175.900 -0.502 0.000 1.089 37 Y CA -1.020 56.731 58.100 -0.582 0.000 1.049 37 Y CB 0.864 39.204 38.460 -0.200 0.000 1.296 37 Y HN 0.637 nan 8.280 nan 0.000 0.470 38 H N 0.678 119.672 119.070 -0.128 0.000 2.367 38 H HA 0.453 5.010 4.556 0.001 0.000 0.304 38 H C 0.981 176.387 175.328 0.129 0.000 1.023 38 H CA 1.686 57.720 56.048 -0.024 0.000 1.342 38 H CB 0.574 30.386 29.762 0.084 0.000 1.486 38 H HN 0.778 nan 8.280 nan 0.000 0.596 39 R N -0.774 119.763 120.500 0.063 0.000 2.412 39 R HA 0.291 4.632 4.340 0.001 0.000 0.212 39 R C 0.528 176.854 176.300 0.043 0.000 0.878 39 R CA 0.534 56.613 56.100 -0.035 0.000 1.022 39 R CB 0.673 30.889 30.300 -0.140 0.000 1.265 39 R HN -0.023 nan 8.270 nan 0.000 0.620 40 S N 1.930 117.665 115.700 0.058 0.000 3.544 40 S HA 0.137 4.608 4.470 0.001 0.000 0.227 40 S C 1.196 175.605 174.600 -0.317 0.000 1.387 40 S CA 0.008 58.166 58.200 -0.069 0.000 1.182 40 S CB 0.539 63.721 63.200 -0.031 0.000 1.243 40 S HN 0.347 nan 8.310 nan 0.000 0.467 41 A N 1.632 124.207 122.820 -0.409 0.000 1.978 41 A HA -0.052 4.269 4.320 0.001 0.000 0.220 41 A C 2.295 179.588 177.584 -0.485 0.000 1.170 41 A CA 1.633 53.181 52.037 -0.816 0.000 0.636 41 A CB -0.697 18.124 19.000 -0.298 0.000 0.810 41 A HN 0.680 nan 8.150 nan 0.000 0.448 42 A N -0.084 122.578 122.820 -0.265 0.000 1.855 42 A HA -0.152 4.168 4.320 0.001 0.000 0.215 42 A C 1.859 179.342 177.584 -0.169 0.000 1.191 42 A CA 1.653 53.587 52.037 -0.172 0.000 0.613 42 A CB -0.527 18.409 19.000 -0.108 0.000 0.829 42 A HN 0.469 nan 8.150 nan 0.000 0.442 43 D N 0.151 120.454 120.400 -0.163 0.000 2.117 43 D HA -0.084 4.557 4.640 0.001 0.000 0.197 43 D C 2.291 178.502 176.300 -0.148 0.000 0.987 43 D CA 1.461 55.388 54.000 -0.122 0.000 0.829 43 D CB -0.426 40.323 40.800 -0.086 0.000 0.961 43 D HN 0.395 nan 8.370 nan 0.000 0.460 44 A N 0.905 123.574 122.820 -0.252 0.000 1.903 44 A HA -0.231 4.090 4.320 0.001 0.000 0.219 44 A C 2.509 179.997 177.584 -0.161 0.000 1.191 44 A CA 2.228 54.119 52.037 -0.245 0.000 0.638 44 A CB -0.666 17.968 19.000 -0.610 0.000 0.823 44 A HN 0.175 nan 8.150 nan 0.000 0.451 45 S N -0.757 114.830 115.700 -0.189 0.000 2.355 45 S HA -0.114 4.357 4.470 0.001 0.000 0.222 45 S C 2.079 176.637 174.600 -0.071 0.000 1.031 45 S CA 1.695 59.831 58.200 -0.108 0.000 0.993 45 S CB -0.589 62.547 63.200 -0.107 0.000 0.859 45 S HN 0.733 nan 8.310 nan 0.000 0.453 46 T N 2.768 117.277 114.554 -0.075 0.000 2.720 46 T HA -0.096 4.254 4.350 0.001 0.000 0.268 46 T C 1.743 176.413 174.700 -0.050 0.000 1.037 46 T CA 1.179 63.246 62.100 -0.055 0.000 1.144 46 T CB -0.454 68.382 68.868 -0.053 0.000 0.864 46 T HN 0.149 nan 8.240 nan 0.000 0.444 47 L N 1.434 122.624 121.223 -0.056 0.000 2.027 47 L HA 0.153 4.493 4.340 0.001 0.000 0.206 47 L C 2.679 179.516 176.870 -0.054 0.000 1.074 47 L CA 1.845 56.652 54.840 -0.055 0.000 0.745 47 L CB -1.245 40.788 42.059 -0.044 0.000 0.898 47 L HN 0.235 nan 8.230 nan 0.000 0.433 48 A N -0.505 122.296 122.820 -0.031 0.000 1.908 48 A HA -0.169 4.152 4.320 0.001 0.000 0.218 48 A C 2.447 180.027 177.584 -0.006 0.000 1.181 48 A CA 2.051 54.086 52.037 -0.003 0.000 0.627 48 A CB -1.179 17.832 19.000 0.017 0.000 0.818 48 A HN 0.580 nan 8.150 nan 0.000 0.445 49 A N -0.997 121.813 122.820 -0.015 0.000 1.858 49 A HA -0.091 4.229 4.320 0.001 0.000 0.216 49 A C 2.334 179.908 177.584 -0.016 0.000 1.190 49 A CA 2.360 54.392 52.037 -0.008 0.000 0.617 49 A CB -1.397 17.595 19.000 -0.014 0.000 0.827 49 A HN 0.439 nan 8.150 nan 0.000 0.443 50 T N 0.749 115.280 114.554 -0.038 0.000 2.652 50 T HA -0.136 4.215 4.350 0.001 0.000 0.267 50 T C 1.806 176.454 174.700 -0.087 0.000 1.039 50 T CA 1.622 63.691 62.100 -0.053 0.000 1.153 50 T CB -0.464 68.365 68.868 -0.065 0.000 0.863 50 T HN 0.358 nan 8.240 nan 0.000 0.428 51 L N 1.000 122.126 121.223 -0.162 0.000 2.141 51 L HA -0.070 4.271 4.340 0.001 0.000 0.209 51 L C 2.489 179.334 176.870 -0.042 0.000 1.094 51 L CA 0.879 55.511 54.840 -0.348 0.000 0.763 51 L CB -0.539 41.215 42.059 -0.508 0.000 0.908 51 L HN 0.248 nan 8.230 nan 0.000 0.437 52 N N 0.105 118.820 118.700 0.026 0.000 2.300 52 N HA -0.041 4.700 4.740 0.001 0.000 0.179 52 N C 1.905 177.462 175.510 0.078 0.000 1.016 52 N CA 1.183 54.289 53.050 0.094 0.000 0.876 52 N CB 0.039 38.579 38.487 0.087 0.000 0.979 52 N HN 0.260 nan 8.380 nan 0.000 0.432 53 A N 1.826 124.672 122.820 0.044 0.000 1.877 53 A HA -0.101 4.220 4.320 0.001 0.000 0.216 53 A C 2.193 179.809 177.584 0.053 0.000 1.186 53 A CA 1.090 53.151 52.037 0.039 0.000 0.620 53 A CB -0.402 18.609 19.000 0.019 0.000 0.822 53 A HN 0.224 nan 8.150 nan 0.000 0.443 54 R N -1.261 119.278 120.500 0.066 0.000 2.148 54 R HA 0.053 4.394 4.340 0.001 0.000 0.227 54 R C 0.012 176.379 176.300 0.112 0.000 1.103 54 R CA 0.905 57.061 56.100 0.093 0.000 0.983 54 R CB -0.055 30.327 30.300 0.136 0.000 0.874 54 R HN 0.348 nan 8.270 nan 0.000 0.451 55 R N -0.451 120.132 120.500 0.138 0.000 2.523 55 R HA 0.235 4.576 4.340 0.001 0.000 0.278 55 R C -2.884 173.492 176.300 0.127 0.000 1.150 55 R CA -1.869 54.300 56.100 0.115 0.000 0.987 55 R CB 2.400 32.758 30.300 0.097 0.000 1.232 55 R HN -0.136 nan 8.270 nan 0.000 0.424 56 P HA -0.031 nan 4.420 nan 0.000 0.266 56 P C -0.454 176.940 177.300 0.156 0.000 1.195 56 P CA 0.101 63.267 63.100 0.110 0.000 0.768 56 P CB 0.441 32.191 31.700 0.083 0.000 0.838 57 N N 1.654 120.471 118.700 0.196 0.000 2.689 57 N HA -0.216 4.524 4.740 0.001 0.000 0.263 57 N C -0.049 175.695 175.510 0.390 0.000 0.987 57 N CA 1.070 54.307 53.050 0.313 0.000 0.782 57 N CB -1.081 37.596 38.487 0.316 0.000 0.903 57 N HN 0.319 nan 8.380 nan 0.000 0.547 58 S N -1.427 114.456 115.700 0.306 0.000 2.629 58 S HA 0.677 5.148 4.470 0.001 0.000 0.236 58 S C 0.218 174.966 174.600 0.246 0.000 1.010 58 S CA 0.105 58.421 58.200 0.194 0.000 0.981 58 S CB 0.875 64.167 63.200 0.153 0.000 0.919 58 S HN 0.837 nan 8.310 nan 0.000 0.514 59 A N 1.239 124.291 122.820 0.387 0.000 2.594 59 A HA 0.740 5.061 4.320 0.001 0.000 0.296 59 A C -1.000 176.777 177.584 0.320 0.000 1.056 59 A CA -0.930 51.323 52.037 0.361 0.000 0.693 59 A CB 0.660 19.785 19.000 0.209 0.000 1.278 59 A HN 0.918 nan 8.150 nan 0.000 0.408 60 I N -1.471 119.267 120.570 0.280 0.000 3.354 60 I HA 0.967 5.137 4.170 0.001 0.000 0.316 60 I C -0.309 175.879 176.117 0.118 0.000 1.182 60 I CA -0.655 60.700 61.300 0.091 0.000 0.942 60 I CB 2.273 40.177 38.000 -0.159 0.000 1.299 60 I HN 0.859 nan 8.210 nan 0.000 0.473 61 T N 0.324 114.937 114.554 0.098 0.000 2.893 61 T HA 0.832 5.183 4.350 0.001 0.000 0.291 61 T C -0.912 173.881 174.700 0.154 0.000 1.028 61 T CA -0.603 61.616 62.100 0.198 0.000 0.995 61 T CB 1.810 70.853 68.868 0.292 0.000 1.051 61 T HN 0.683 nan 8.240 nan 0.000 0.470 62 V N 2.274 122.251 119.914 0.105 0.000 2.733 62 V HA 0.601 4.722 4.120 0.001 0.000 0.306 62 V C -0.851 175.023 176.094 -0.367 0.000 1.084 62 V CA -0.907 61.373 62.300 -0.034 0.000 0.905 62 V CB 1.785 33.638 31.823 0.050 0.000 1.010 62 V HN 0.987 nan 8.190 nan 0.000 0.424 63 Q N 2.454 121.996 119.800 -0.430 0.000 2.293 63 Q HA 0.864 5.205 4.340 0.001 0.000 0.261 63 Q C -0.795 175.099 176.000 -0.176 0.000 0.960 63 Q CA -0.297 55.105 55.803 -0.668 0.000 0.882 63 Q CB 1.958 30.345 28.738 -0.586 0.000 1.275 63 Q HN 1.157 nan 8.270 nan 0.000 0.445 64 A N 3.308 126.108 122.820 -0.034 0.000 2.594 64 A HA 0.389 4.710 4.320 0.001 0.000 0.296 64 A C -1.753 175.964 177.584 0.221 0.000 1.056 64 A CA -0.735 51.381 52.037 0.132 0.000 0.693 64 A CB 1.425 20.513 19.000 0.146 0.000 1.278 64 A HN 0.649 nan 8.150 nan 0.000 0.408 65 D N 1.613 122.093 120.400 0.132 0.000 2.359 65 D HA 0.482 5.122 4.640 0.001 0.000 0.230 65 D C 0.625 176.907 176.300 -0.030 0.000 1.118 65 D CA -0.225 53.746 54.000 -0.048 0.000 0.844 65 D CB 0.654 41.492 40.800 0.063 0.000 1.059 65 D HN 0.371 nan 8.370 nan 0.000 0.493 66 L N 2.224 123.405 121.223 -0.070 0.000 2.599 66 L HA 0.084 4.425 4.340 0.001 0.000 0.230 66 L C 1.223 178.106 176.870 0.023 0.000 1.141 66 L CA -0.075 54.761 54.840 -0.005 0.000 0.877 66 L CB -0.357 41.684 42.059 -0.029 0.000 1.009 66 L HN 0.289 nan 8.230 nan 0.000 0.447 67 S N 0.745 116.440 115.700 -0.008 0.000 2.572 67 S HA -0.022 4.448 4.470 0.001 0.000 0.279 67 S C 0.589 175.243 174.600 0.089 0.000 1.341 67 S CA -0.481 57.746 58.200 0.045 0.000 1.043 67 S CB 0.541 63.766 63.200 0.041 0.000 0.887 67 S HN 0.330 nan 8.310 nan 0.000 0.516 68 N N 2.788 121.556 118.700 0.114 0.000 3.103 68 N HA 0.239 4.979 4.740 0.001 0.000 0.305 68 N C -0.677 174.897 175.510 0.108 0.000 1.232 68 N CA -0.118 53.010 53.050 0.130 0.000 1.190 68 N CB -0.528 38.038 38.487 0.132 0.000 1.461 68 N HN 0.531 nan 8.380 nan 0.000 0.538 69 V N -1.242 118.730 119.914 0.097 0.000 2.971 69 V HA 0.898 5.019 4.120 0.001 0.000 0.309 69 V C -0.032 176.106 176.094 0.073 0.000 1.130 69 V CA -1.445 60.903 62.300 0.081 0.000 0.964 69 V CB 1.122 32.992 31.823 0.079 0.000 1.029 69 V HN 0.248 nan 8.190 nan 0.000 0.427 70 A N 2.517 125.374 122.820 0.060 0.000 2.304 70 A HA 0.898 5.218 4.320 0.001 0.000 0.271 70 A C 0.532 178.144 177.584 0.047 0.000 1.091 70 A CA 0.311 52.377 52.037 0.049 0.000 0.812 70 A CB 0.564 19.587 19.000 0.038 0.000 1.056 70 A HN 1.803 nan 8.150 nan 0.000 0.489 71 T N -1.638 112.940 114.554 0.039 0.000 2.910 71 T HA 0.775 5.126 4.350 0.001 0.000 0.287 71 T C -0.086 174.630 174.700 0.027 0.000 1.050 71 T CA -0.145 61.978 62.100 0.039 0.000 1.011 71 T CB 1.425 70.321 68.868 0.046 0.000 1.195 71 T HN 1.522 nan 8.240 nan 0.000 0.540 72 A N 1.262 124.097 122.820 0.025 0.000 2.310 72 A HA 0.688 5.009 4.320 0.001 0.000 0.299 72 A C 0.687 178.279 177.584 0.012 0.000 1.147 72 A CA -0.751 51.296 52.037 0.017 0.000 0.818 72 A CB -0.031 18.980 19.000 0.018 0.000 1.096 72 A HN 0.924 nan 8.150 nan 0.000 0.495 81 V N 4.527 124.436 119.914 -0.008 0.000 3.185 81 V HA 0.600 4.721 4.120 0.001 0.000 0.305 81 V C -2.808 173.283 176.094 -0.005 0.000 1.090 81 V CA -1.446 60.851 62.300 -0.006 0.000 1.107 81 V CB 0.123 31.941 31.823 -0.008 0.000 1.061 81 V HN 0.369 nan 8.190 nan 0.000 0.480 82 P HA 0.180 nan 4.420 nan 0.000 0.266 82 P C -0.943 176.357 177.300 0.000 0.000 1.195 82 P CA -0.002 63.102 63.100 0.006 0.000 0.768 82 P CB 0.433 32.142 31.700 0.013 0.000 0.838 83 V N 3.053 122.968 119.914 0.001 0.000 2.432 83 V HA 0.172 4.292 4.120 0.001 0.000 0.271 83 V C 1.034 177.130 176.094 0.002 0.000 1.046 83 V CA -0.287 62.007 62.300 -0.010 0.000 0.945 83 V CB 0.356 32.172 31.823 -0.010 0.000 0.992 83 V HN 0.694 nan 8.190 nan 0.000 0.471 84 T N 2.490 117.039 114.554 -0.010 0.000 2.788 84 T HA 0.267 4.618 4.350 0.001 0.000 0.287 84 T C 1.069 175.783 174.700 0.023 0.000 1.007 84 T CA -0.417 61.692 62.100 0.015 0.000 1.005 84 T CB 0.944 69.819 68.868 0.012 0.000 1.012 84 T HN 0.384 nan 8.240 nan 0.000 0.530 85 L N 0.691 121.959 121.223 0.074 0.000 2.042 85 L HA 0.040 4.381 4.340 0.001 0.000 0.210 85 L C 2.074 178.990 176.870 0.077 0.000 1.076 85 L CA 1.736 56.649 54.840 0.121 0.000 0.749 85 L CB -1.419 40.786 42.059 0.245 0.000 0.893 85 L HN 0.761 nan 8.230 nan 0.000 0.432 86 F N 0.163 119.881 119.950 -0.387 0.000 2.095 86 F HA -0.194 4.334 4.527 0.001 0.000 0.298 86 F C 2.508 178.120 175.800 -0.314 0.000 1.104 86 F CA 1.546 59.103 58.000 -0.739 0.000 1.232 86 F CB -1.102 37.245 39.000 -1.088 0.000 0.987 86 F HN 0.178 nan 8.300 nan 0.000 0.475 87 S N 1.190 116.725 115.700 -0.275 0.000 2.377 87 S HA -0.267 4.204 4.470 0.001 0.000 0.224 87 S C 2.048 176.554 174.600 -0.157 0.000 1.042 87 S CA 1.794 59.808 58.200 -0.309 0.000 1.086 87 S CB -0.477 62.611 63.200 -0.187 0.000 0.995 87 S HN 0.404 nan 8.310 nan 0.000 0.428 88 R N 0.171 120.637 120.500 -0.056 0.000 2.119 88 R HA -0.147 4.194 4.340 0.001 0.000 0.246 88 R C 2.554 178.868 176.300 0.024 0.000 1.146 88 R CA 1.664 57.762 56.100 -0.003 0.000 0.962 88 R CB -1.072 29.246 30.300 0.031 0.000 0.863 88 R HN 0.428 nan 8.270 nan 0.000 0.442 89 C N -0.103 119.239 119.300 0.071 0.000 2.429 89 C HA -0.058 4.403 4.460 0.001 0.000 0.277 89 C C 2.934 177.992 174.990 0.114 0.000 1.262 89 C CA 0.882 59.981 59.018 0.135 0.000 1.733 89 C CB -0.719 27.192 27.740 0.285 0.000 2.010 89 C HN 0.495 nan 8.230 nan 0.000 0.483 90 S N 0.861 116.582 115.700 0.035 0.000 2.368 90 S HA -0.100 4.371 4.470 0.001 0.000 0.225 90 S C 2.159 176.759 174.600 -0.000 0.000 1.030 90 S CA 1.289 59.480 58.200 -0.015 0.000 0.999 90 S CB -0.424 62.634 63.200 -0.236 0.000 0.844 90 S HN 0.716 nan 8.310 nan 0.000 0.459 91 A N 1.014 123.820 122.820 -0.023 0.000 2.019 91 A HA 0.015 4.336 4.320 0.001 0.000 0.219 91 A C 2.059 179.669 177.584 0.044 0.000 1.164 91 A CA 0.966 53.002 52.037 -0.001 0.000 0.644 91 A CB -0.557 18.434 19.000 -0.015 0.000 0.805 91 A HN 0.459 nan 8.150 nan 0.000 0.449 92 L N -0.831 120.430 121.223 0.063 0.000 2.072 92 L HA -0.126 4.215 4.340 0.001 0.000 0.205 92 L C 2.500 179.450 176.870 0.133 0.000 1.079 92 L CA 0.998 55.892 54.840 0.090 0.000 0.752 92 L CB -0.258 41.844 42.059 0.072 0.000 0.906 92 L HN 0.273 nan 8.230 nan 0.000 0.436 93 V N -0.723 119.286 119.914 0.159 0.000 2.323 93 V HA -0.249 3.872 4.120 0.001 0.000 0.244 93 V C 2.084 178.335 176.094 0.263 0.000 1.041 93 V CA 1.588 64.029 62.300 0.236 0.000 1.025 93 V CB -0.528 31.445 31.823 0.251 0.000 0.656 93 V HN 0.408 nan 8.190 nan 0.000 0.451 94 D N 0.859 121.359 120.400 0.166 0.000 2.133 94 D HA -0.237 4.404 4.640 0.001 0.000 0.192 94 D C 2.264 178.655 176.300 0.151 0.000 1.001 94 D CA 1.956 56.040 54.000 0.140 0.000 0.844 94 D CB -0.382 40.447 40.800 0.048 0.000 0.944 94 D HN 0.430 nan 8.370 nan 0.000 0.447 95 A N 0.553 123.435 122.820 0.103 0.000 1.927 95 A HA -0.269 4.052 4.320 0.001 0.000 0.220 95 A C 2.652 180.277 177.584 0.069 0.000 1.185 95 A CA 1.873 53.946 52.037 0.060 0.000 0.639 95 A CB -1.061 17.964 19.000 0.041 0.000 0.820 95 A HN 0.400 nan 8.150 nan 0.000 0.451 96 C N -2.642 116.743 119.300 0.141 0.000 2.453 96 C HA -0.051 4.410 4.460 0.001 0.000 0.277 96 C C 2.520 177.571 174.990 0.101 0.000 1.262 96 C CA 0.939 60.053 59.018 0.162 0.000 1.718 96 C CB -1.609 26.218 27.740 0.144 0.000 2.031 96 C HN 0.711 nan 8.230 nan 0.000 0.480 97 Y N 0.258 120.634 120.300 0.127 0.000 2.200 97 Y HA -0.055 4.495 4.550 0.001 0.000 0.290 97 Y C 2.423 178.358 175.900 0.058 0.000 1.137 97 Y CA 1.147 59.306 58.100 0.097 0.000 1.163 97 Y CB -0.477 38.012 38.460 0.048 0.000 0.988 97 Y HN 0.206 nan 8.280 nan 0.000 0.518 98 M N -0.904 118.803 119.600 0.178 0.000 2.776 98 M HA -0.137 4.344 4.480 0.001 0.000 0.233 98 M C 0.780 177.086 176.300 0.009 0.000 1.078 98 M CA 1.285 56.631 55.300 0.077 0.000 1.058 98 M CB -0.219 32.416 32.600 0.057 0.000 1.611 98 M HN 0.385 nan 8.290 nan 0.000 0.541 99 H N -2.459 116.509 119.070 -0.170 0.000 3.412 99 H HA 0.070 4.627 4.556 0.001 0.000 0.233 99 H C 0.846 175.878 175.328 -0.493 0.000 0.953 99 H CA 0.196 55.974 56.048 -0.451 0.000 1.049 99 H CB 0.834 30.104 29.762 -0.821 0.000 1.406 99 H HN 0.318 nan 8.280 nan 0.000 0.557 100 W N 0.164 121.508 121.300 0.072 0.000 2.355 100 W HA 0.435 5.095 4.660 0.001 0.000 0.303 100 W C 0.940 177.445 176.519 -0.024 0.000 0.939 100 W CA 0.581 57.931 57.345 0.009 0.000 1.377 100 W CB 0.406 29.884 29.460 0.030 0.000 1.048 100 W HN 0.388 nan 8.180 nan 0.000 0.542 101 G N 2.911 111.814 108.800 0.172 0.000 2.198 101 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 101 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 101 G C 0.159 175.101 174.900 0.070 0.000 1.025 101 G CA 0.761 45.964 45.100 0.173 0.000 0.769 101 G HN 0.379 nan 8.290 nan 0.000 0.507 102 R N -2.681 117.649 120.500 -0.284 0.000 2.739 102 R HA 0.590 4.931 4.340 0.001 0.000 0.266 102 R C -1.462 174.455 176.300 -0.638 0.000 1.044 102 R CA -0.545 55.248 56.100 -0.512 0.000 0.885 102 R CB 0.588 30.827 30.300 -0.101 0.000 1.260 102 R HN 0.668 nan 8.270 nan 0.000 0.477 103 C N 2.798 121.749 119.300 -0.581 0.000 2.789 103 C HA 0.375 4.836 4.460 0.001 0.000 0.324 103 C C 0.220 175.250 174.990 0.067 0.000 1.042 103 C CA -0.432 58.461 59.018 -0.209 0.000 1.396 103 C CB 0.392 28.004 27.740 -0.213 0.000 1.870 103 C HN 0.961 nan 8.230 nan 0.000 0.470 104 D N 1.807 122.338 120.400 0.218 0.000 2.216 104 D HA 0.071 4.711 4.640 0.001 0.000 0.208 104 D C 0.448 177.087 176.300 0.564 0.000 0.960 104 D CA 1.128 55.335 54.000 0.345 0.000 0.861 104 D CB 0.709 41.603 40.800 0.157 0.000 0.985 104 D HN 0.373 nan 8.370 nan 0.000 0.493 105 V N 1.399 121.573 119.914 0.434 0.000 2.709 105 V HA 0.354 4.475 4.120 0.001 0.000 0.308 105 V C -1.119 175.061 176.094 0.143 0.000 1.062 105 V CA -0.878 61.541 62.300 0.199 0.000 0.901 105 V CB 2.883 34.647 31.823 -0.098 0.000 1.003 105 V HN -0.029 nan 8.190 nan 0.000 0.425 106 L N 6.074 127.248 121.223 -0.082 0.000 2.409 106 L HA 0.777 5.117 4.340 0.001 0.000 0.272 106 L C -1.084 175.707 176.870 -0.132 0.000 0.980 106 L CA -0.141 54.634 54.840 -0.109 0.000 0.826 106 L CB 2.030 43.912 42.059 -0.295 0.000 1.268 106 L HN 0.391 nan 8.230 nan 0.000 0.407 107 V N 5.098 124.970 119.914 -0.069 0.000 2.326 107 V HA 0.453 4.573 4.120 0.001 0.000 0.281 107 V C -0.243 175.828 176.094 -0.039 0.000 1.015 107 V CA -0.676 61.586 62.300 -0.063 0.000 0.823 107 V CB 1.235 33.029 31.823 -0.048 0.000 1.009 107 V HN 0.719 nan 8.190 nan 0.000 0.436 108 N N 3.856 122.524 118.700 -0.053 0.000 2.508 108 N HA 0.107 4.848 4.740 0.001 0.000 0.253 108 N C 0.742 176.240 175.510 -0.021 0.000 1.145 108 N CA 0.167 53.194 53.050 -0.039 0.000 0.973 108 N CB 0.849 39.305 38.487 -0.052 0.000 1.305 108 N HN 0.761 nan 8.380 nan 0.000 0.506 109 N N 1.419 120.122 118.700 0.005 0.000 2.510 109 N HA 0.068 4.808 4.740 0.001 0.000 0.186 109 N C 0.123 175.660 175.510 0.045 0.000 1.051 109 N CA -0.152 52.911 53.050 0.022 0.000 0.877 109 N CB 0.245 38.753 38.487 0.035 0.000 1.183 109 N HN 0.382 nan 8.380 nan 0.000 0.443 110 A N 0.342 123.204 122.820 0.070 0.000 2.566 110 A HA 0.373 4.694 4.320 0.001 0.000 0.245 110 A C 0.014 177.642 177.584 0.074 0.000 1.056 110 A CA 0.529 52.629 52.037 0.104 0.000 0.757 110 A CB -0.284 18.798 19.000 0.136 0.000 0.979 110 A HN 0.290 nan 8.150 nan 0.000 0.508 111 S N 1.507 117.266 115.700 0.097 0.000 2.584 111 S HA 0.533 5.003 4.470 0.001 0.000 0.280 111 S C -0.358 174.332 174.600 0.151 0.000 1.162 111 S CA -0.062 58.200 58.200 0.104 0.000 0.951 111 S CB 0.795 64.056 63.200 0.102 0.000 1.108 111 S HN 1.686 nan 8.310 nan 0.000 0.464 112 S N 3.341 119.124 115.700 0.139 0.000 2.586 112 S HA 0.794 5.265 4.470 0.001 0.000 0.274 112 S C -0.730 173.971 174.600 0.170 0.000 1.281 112 S CA -0.535 57.752 58.200 0.145 0.000 1.035 112 S CB 0.943 64.191 63.200 0.081 0.000 0.962 112 S HN 0.971 nan 8.310 nan 0.000 0.512 113 F N 3.483 123.394 119.950 -0.066 0.000 3.164 113 F HA 0.522 5.051 4.527 0.003 0.000 0.375 113 F C -1.844 173.983 175.800 0.045 0.000 1.257 113 F CA -0.912 56.993 58.000 -0.158 0.000 1.171 113 F CB 0.590 39.450 39.000 -0.234 0.000 1.588 113 F HN 0.775 nan 8.300 nan 0.000 0.604 114 Y N 3.013 123.144 120.300 -0.282 0.000 2.609 114 Y HA 0.814 5.365 4.550 0.001 0.000 0.336 114 Y C -3.228 172.248 175.900 -0.708 0.000 1.129 114 Y CA -3.595 54.257 58.100 -0.413 0.000 1.040 114 Y CB 0.440 38.768 38.460 -0.220 0.000 1.310 114 Y HN 0.205 nan 8.280 nan 0.000 0.460 115 P HA 0.138 nan 4.420 nan 0.000 0.266 115 P C -0.273 176.830 177.300 -0.328 0.000 1.193 115 P CA 0.444 62.945 63.100 -0.997 0.000 0.770 115 P CB 0.450 31.742 31.700 -0.679 0.000 0.836 116 T N -0.272 114.124 114.554 -0.263 0.000 3.816 116 T HA 0.258 4.609 4.350 0.001 0.000 0.232 116 T C -2.703 171.963 174.700 -0.056 0.000 1.125 116 T CA -1.667 60.389 62.100 -0.073 0.000 1.609 116 T CB -0.164 68.697 68.868 -0.011 0.000 0.805 116 T HN 0.226 nan 8.240 nan 0.000 0.647 117 P HA 0.198 nan 4.420 nan 0.000 0.264 117 P C 1.021 178.318 177.300 -0.006 0.000 1.193 117 P CA -0.393 62.686 63.100 -0.035 0.000 0.763 117 P CB 1.343 33.016 31.700 -0.044 0.000 0.810 118 L N 2.655 123.884 121.223 0.010 0.000 2.012 118 L HA -0.118 4.222 4.340 0.001 0.000 0.210 118 L C 1.347 178.224 176.870 0.011 0.000 1.073 118 L CA 1.365 56.215 54.840 0.018 0.000 0.748 118 L CB -0.615 41.458 42.059 0.023 0.000 0.891 118 L HN 0.351 nan 8.230 nan 0.000 0.431 119 L N 0.460 121.688 121.223 0.008 0.000 2.265 119 L HA 0.214 4.555 4.340 0.001 0.000 0.288 119 L C 1.409 178.279 176.870 0.001 0.000 1.058 119 L CA -0.488 54.355 54.840 0.006 0.000 0.809 119 L CB 1.213 43.277 42.059 0.007 0.000 1.179 119 L HN 0.245 nan 8.230 nan 0.000 0.429 120 R N 3.100 123.600 120.500 0.001 0.000 2.362 120 R HA -0.296 4.045 4.340 0.001 0.000 0.211 120 R C 0.435 176.732 176.300 -0.006 0.000 1.022 120 R CA 1.440 57.539 56.100 -0.002 0.000 0.630 120 R CB -1.112 29.187 30.300 -0.000 0.000 0.874 120 R HN 0.465 nan 8.270 nan 0.000 0.324 134 E N 1.784 121.994 120.200 0.017 0.000 2.339 134 E HA -0.175 4.175 4.350 0.001 0.000 0.201 134 E C 1.475 178.089 176.600 0.023 0.000 1.015 134 E CA 1.462 57.874 56.400 0.021 0.000 0.841 134 E CB -0.001 29.709 29.700 0.017 0.000 0.754 134 E HN 0.360 nan 8.360 nan 0.000 0.508 135 S N -0.638 115.071 115.700 0.016 0.000 2.461 135 S HA 0.014 4.485 4.470 0.001 0.000 0.228 135 S C 1.706 176.327 174.600 0.033 0.000 1.005 135 S CA 0.201 58.407 58.200 0.010 0.000 0.942 135 S CB 0.129 63.325 63.200 -0.007 0.000 0.776 135 S HN 0.314 nan 8.310 nan 0.000 0.514 136 L N 0.457 121.706 121.223 0.044 0.000 2.189 136 L HA 0.146 4.486 4.340 0.001 0.000 0.199 136 L C 2.409 179.331 176.870 0.087 0.000 1.074 136 L CA 0.868 55.749 54.840 0.068 0.000 0.783 136 L CB -0.351 41.740 42.059 0.054 0.000 0.955 136 L HN 0.272 nan 8.230 nan 0.000 0.460 137 E N -0.525 119.714 120.200 0.066 0.000 2.130 137 E HA -0.249 4.102 4.350 0.001 0.000 0.196 137 E C 2.095 178.747 176.600 0.087 0.000 0.998 137 E CA 1.529 57.970 56.400 0.067 0.000 0.806 137 E CB -0.050 29.677 29.700 0.046 0.000 0.738 137 E HN 0.265 nan 8.360 nan 0.000 0.459 138 V N 0.860 120.825 119.914 0.085 0.000 2.379 138 V HA -0.220 3.901 4.120 0.001 0.000 0.245 138 V C 2.237 178.424 176.094 0.155 0.000 1.044 138 V CA 1.674 64.034 62.300 0.101 0.000 1.036 138 V CB -0.576 31.293 31.823 0.076 0.000 0.664 138 V HN 0.338 nan 8.190 nan 0.000 0.453 139 A N 0.144 123.072 122.820 0.181 0.000 1.877 139 A HA -0.149 4.172 4.320 0.001 0.000 0.216 139 A C 2.442 180.163 177.584 0.228 0.000 1.186 139 A CA 2.165 54.381 52.037 0.298 0.000 0.620 139 A CB -0.860 18.335 19.000 0.326 0.000 0.822 139 A HN 0.562 nan 8.150 nan 0.000 0.443 140 A N -0.125 122.819 122.820 0.206 0.000 1.883 140 A HA 0.083 4.404 4.320 0.001 0.000 0.217 140 A C 2.531 180.292 177.584 0.295 0.000 1.186 140 A CA 2.454 54.658 52.037 0.278 0.000 0.624 140 A CB -1.091 18.031 19.000 0.204 0.000 0.822 140 A HN 1.100 nan 8.150 nan 0.000 0.444 141 A N -0.151 122.785 122.820 0.193 0.000 1.873 141 A HA -0.148 4.173 4.320 0.001 0.000 0.215 141 A C 1.854 179.536 177.584 0.163 0.000 1.186 141 A CA 2.152 54.288 52.037 0.166 0.000 0.616 141 A CB -0.720 18.352 19.000 0.121 0.000 0.823 141 A HN 0.592 nan 8.150 nan 0.000 0.442 142 D N -0.147 120.350 120.400 0.161 0.000 2.078 142 D HA -0.143 4.498 4.640 0.001 0.000 0.193 142 D C 1.866 178.218 176.300 0.086 0.000 0.990 142 D CA 1.559 55.646 54.000 0.144 0.000 0.827 142 D CB -0.268 40.670 40.800 0.229 0.000 0.975 142 D HN 0.383 nan 8.370 nan 0.000 0.451 143 L N -0.790 120.450 121.223 0.029 0.000 1.943 143 L HA -0.175 4.166 4.340 0.001 0.000 0.215 143 L C 2.597 179.400 176.870 -0.112 0.000 1.074 143 L CA 1.322 56.091 54.840 -0.119 0.000 0.759 143 L CB -0.749 41.160 42.059 -0.250 0.000 0.888 143 L HN 0.100 nan 8.230 nan 0.000 0.433 144 F N 0.258 120.201 119.950 -0.011 0.000 2.120 144 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 144 F C 2.446 178.232 175.800 -0.023 0.000 1.095 144 F CA 1.531 59.514 58.000 -0.028 0.000 1.249 144 F CB -1.300 37.683 39.000 -0.028 0.000 0.995 144 F HN 0.088 nan 8.300 nan 0.000 0.480 145 G N -0.198 108.715 108.800 0.188 0.000 2.587 145 G HA2 -0.349 3.611 3.960 0.001 0.000 0.217 145 G HA3 -0.349 3.611 3.960 0.001 0.000 0.217 145 G C 1.823 176.768 174.900 0.074 0.000 1.240 145 G CA 1.819 46.993 45.100 0.124 0.000 0.794 145 G HN 0.447 nan 8.290 nan 0.000 0.580 146 S N 0.817 116.546 115.700 0.048 0.000 2.365 146 S HA -0.183 4.288 4.470 0.001 0.000 0.225 146 S C 2.060 176.662 174.600 0.004 0.000 1.039 146 S CA 1.704 59.919 58.200 0.024 0.000 1.033 146 S CB -0.580 62.636 63.200 0.027 0.000 0.887 146 S HN 0.414 nan 8.310 nan 0.000 0.447 147 N N 1.514 120.200 118.700 -0.023 0.000 2.396 147 N HA 0.182 4.922 4.740 0.001 0.000 0.180 147 N C 1.418 176.889 175.510 -0.064 0.000 1.028 147 N CA 1.219 54.227 53.050 -0.069 0.000 0.893 147 N CB 0.001 38.392 38.487 -0.161 0.000 0.967 147 N HN 0.685 nan 8.380 nan 0.000 0.440 148 A N -0.205 122.604 122.820 -0.019 0.000 1.773 148 A HA 0.194 4.515 4.320 0.001 0.000 0.210 148 A C 1.685 179.255 177.584 -0.023 0.000 1.775 148 A CA -0.189 51.845 52.037 -0.005 0.000 1.157 148 A CB 0.054 19.082 19.000 0.046 0.000 1.119 148 A HN -0.047 nan 8.150 nan 0.000 0.501 149 I N 1.364 121.920 120.570 -0.022 0.000 2.179 149 I HA -0.173 3.998 4.170 0.001 0.000 0.242 149 I C 2.897 178.925 176.117 -0.147 0.000 1.088 149 I CA 1.809 63.016 61.300 -0.156 0.000 1.357 149 I CB -1.659 36.290 38.000 -0.085 0.000 1.051 149 I HN 0.367 nan 8.210 nan 0.000 0.409 150 A N 1.661 124.506 122.820 0.043 0.000 1.858 150 A HA -0.119 4.201 4.320 0.001 0.000 0.216 150 A C 0.280 177.912 177.584 0.080 0.000 1.190 150 A CA 1.676 53.801 52.037 0.146 0.000 0.617 150 A CB -2.057 17.003 19.000 0.101 0.000 0.827 150 A HN 0.267 nan 8.150 nan 0.000 0.443 151 P HA -0.219 nan 4.420 nan 0.000 0.216 151 P C 1.457 178.741 177.300 -0.027 0.000 1.150 151 P CA 1.498 64.592 63.100 -0.010 0.000 0.843 151 P CB -0.199 31.485 31.700 -0.026 0.000 0.787 152 Y N -0.811 119.381 120.300 -0.180 0.000 2.165 152 Y HA -0.237 4.314 4.550 0.001 0.000 0.286 152 Y C 1.958 177.760 175.900 -0.162 0.000 1.155 152 Y CA 1.601 59.555 58.100 -0.243 0.000 1.164 152 Y CB -0.936 37.263 38.460 -0.434 0.000 0.978 152 Y HN -0.180 nan 8.280 nan 0.000 0.513 153 F N -0.065 119.845 119.950 -0.066 0.000 2.113 153 F HA -0.172 4.355 4.527 0.001 0.000 0.297 153 F C 2.292 178.057 175.800 -0.058 0.000 1.103 153 F CA 1.241 59.152 58.000 -0.148 0.000 1.248 153 F CB -1.251 37.761 39.000 0.021 0.000 0.999 153 F HN 0.035 nan 8.300 nan 0.000 0.475 154 L N -0.415 120.922 121.223 0.191 0.000 2.079 154 L HA -0.256 4.085 4.340 0.001 0.000 0.210 154 L C 2.443 179.376 176.870 0.105 0.000 1.081 154 L CA 1.284 56.212 54.840 0.146 0.000 0.752 154 L CB -0.698 41.411 42.059 0.083 0.000 0.896 154 L HN 0.131 nan 8.230 nan 0.000 0.433 155 I N -0.334 120.224 120.570 -0.020 0.000 2.315 155 I HA -0.300 3.871 4.170 0.001 0.000 0.248 155 I C 2.693 178.800 176.117 -0.017 0.000 1.117 155 I CA 1.254 62.515 61.300 -0.065 0.000 1.404 155 I CB -0.217 37.684 38.000 -0.165 0.000 1.071 155 I HN 0.258 nan 8.210 nan 0.000 0.419 156 K N 1.108 121.429 120.400 -0.130 0.000 2.026 156 K HA -0.179 4.142 4.320 0.001 0.000 0.208 156 K C 2.228 178.870 176.600 0.069 0.000 1.048 156 K CA 1.514 57.734 56.287 -0.112 0.000 0.929 156 K CB -0.116 32.229 32.500 -0.258 0.000 0.713 156 K HN 0.272 nan 8.250 nan 0.000 0.439 157 A N 0.663 123.583 122.820 0.166 0.000 1.908 157 A HA -0.191 4.130 4.320 0.001 0.000 0.218 157 A C 2.010 179.692 177.584 0.163 0.000 1.181 157 A CA 1.468 53.617 52.037 0.188 0.000 0.627 157 A CB -0.842 18.295 19.000 0.228 0.000 0.818 157 A HN 0.510 nan 8.150 nan 0.000 0.445 158 F N 0.958 120.944 119.950 0.060 0.000 2.134 158 F HA -0.073 4.455 4.527 0.001 0.000 0.299 158 F C 2.471 178.271 175.800 -0.001 0.000 1.097 158 F CA 1.202 59.247 58.000 0.074 0.000 1.264 158 F CB -0.422 38.616 39.000 0.062 0.000 1.001 158 F HN 0.245 nan 8.300 nan 0.000 0.479 159 A N -0.186 122.794 122.820 0.267 0.000 1.873 159 A HA -0.160 4.161 4.320 0.001 0.000 0.215 159 A C 2.170 179.726 177.584 -0.047 0.000 1.186 159 A CA 1.336 53.433 52.037 0.099 0.000 0.616 159 A CB -0.802 18.239 19.000 0.067 0.000 0.823 159 A HN 0.435 nan 8.150 nan 0.000 0.442 160 Q N -0.279 119.503 119.800 -0.031 0.000 2.096 160 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 160 Q C 2.254 178.170 176.000 -0.140 0.000 0.982 160 Q CA 1.268 57.033 55.803 -0.063 0.000 0.850 160 Q CB -0.384 28.339 28.738 -0.025 0.000 0.901 160 Q HN 0.498 nan 8.270 nan 0.000 0.422 161 R N -0.228 120.147 120.500 -0.209 0.000 2.083 161 R HA -0.089 4.252 4.340 0.001 0.000 0.237 161 R C 2.374 178.508 176.300 -0.278 0.000 1.137 161 R CA 1.033 56.912 56.100 -0.368 0.000 0.951 161 R CB -1.334 28.578 30.300 -0.646 0.000 0.851 161 R HN 0.180 nan 8.270 nan 0.000 0.434 162 V N 1.356 121.100 119.914 -0.282 0.000 2.407 162 V HA -0.215 3.906 4.120 0.001 0.000 0.248 162 V C 2.567 178.558 176.094 -0.172 0.000 1.055 162 V CA 1.824 63.945 62.300 -0.298 0.000 1.049 162 V CB -0.957 30.499 31.823 -0.611 0.000 0.662 162 V HN 0.320 nan 8.190 nan 0.000 0.455 163 A N -0.219 122.514 122.820 -0.145 0.000 1.902 163 A HA -0.190 4.131 4.320 0.001 0.000 0.217 163 A C 1.625 179.165 177.584 -0.074 0.000 1.181 163 A CA 1.738 53.722 52.037 -0.088 0.000 0.623 163 A CB -0.455 18.504 19.000 -0.069 0.000 0.818 163 A HN 0.526 nan 8.150 nan 0.000 0.443 164 D N 0.483 120.824 120.400 -0.098 0.000 2.519 164 D HA 0.156 4.797 4.640 0.001 0.000 0.238 164 D C -0.539 175.711 176.300 -0.083 0.000 1.192 164 D CA 0.524 54.471 54.000 -0.088 0.000 0.835 164 D CB -0.061 40.673 40.800 -0.111 0.000 0.975 164 D HN 0.155 nan 8.370 nan 0.000 0.490 165 T N 0.256 114.775 114.554 -0.058 0.000 2.879 165 T HA 0.280 4.630 4.350 0.001 0.000 0.290 165 T C 0.311 175.014 174.700 0.005 0.000 0.993 165 T CA -0.724 61.366 62.100 -0.016 0.000 0.975 165 T CB 1.961 70.840 68.868 0.018 0.000 0.981 165 T HN -0.073 nan 8.240 nan 0.000 0.439 166 R N 1.851 122.359 120.500 0.014 0.000 2.502 166 R HA 0.184 4.525 4.340 0.001 0.000 0.292 166 R C 1.713 178.033 176.300 0.034 0.000 0.998 166 R CA 0.094 56.205 56.100 0.018 0.000 1.056 166 R CB 0.252 30.562 30.300 0.017 0.000 0.939 166 R HN 0.856 nan 8.270 nan 0.000 0.411 167 A N 4.252 127.090 122.820 0.030 0.000 2.016 167 A HA -0.318 4.002 4.320 0.001 0.000 0.225 167 A C 1.536 179.151 177.584 0.050 0.000 1.230 167 A CA 2.222 54.284 52.037 0.042 0.000 0.678 167 A CB -0.354 18.665 19.000 0.031 0.000 0.826 167 A HN 0.896 nan 8.150 nan 0.000 0.484 168 E N -1.182 119.042 120.200 0.039 0.000 2.318 168 E HA -0.060 4.291 4.350 0.001 0.000 0.193 168 E C 1.655 178.279 176.600 0.041 0.000 0.998 168 E CA 0.750 57.171 56.400 0.035 0.000 0.859 168 E CB -0.060 29.655 29.700 0.024 0.000 0.812 168 E HN 0.784 nan 8.360 nan 0.000 0.492 169 Q N 0.593 120.423 119.800 0.051 0.000 2.280 169 Q HA 0.137 4.478 4.340 0.001 0.000 0.201 169 Q C -0.015 176.041 176.000 0.094 0.000 0.890 169 Q CA -0.109 55.730 55.803 0.060 0.000 0.947 169 Q CB 0.449 29.222 28.738 0.057 0.000 1.081 169 Q HN 0.051 nan 8.270 nan 0.000 0.502 170 R N -0.023 120.547 120.500 0.116 0.000 2.459 170 R HA 0.352 4.693 4.340 0.001 0.000 0.281 170 R C 0.452 176.818 176.300 0.110 0.000 1.050 170 R CA -0.270 55.959 56.100 0.214 0.000 1.055 170 R CB 0.808 31.272 30.300 0.273 0.000 1.045 170 R HN 0.065 nan 8.270 nan 0.000 0.495 171 G N -0.466 108.327 108.800 -0.012 0.000 2.634 171 G HA2 0.043 4.004 3.960 0.001 0.000 0.255 171 G HA3 0.043 4.004 3.960 0.001 0.000 0.255 171 G C 0.501 175.228 174.900 -0.290 0.000 1.205 171 G CA -0.340 44.587 45.100 -0.289 0.000 0.884 171 G HN 0.593 nan 8.290 nan 0.000 0.549 172 T N -2.517 111.902 114.554 -0.225 0.000 3.264 172 T HA 0.389 4.740 4.350 0.001 0.000 0.257 172 T C 0.474 175.093 174.700 -0.134 0.000 0.976 172 T CA 0.420 62.445 62.100 -0.126 0.000 0.908 172 T CB -0.605 68.218 68.868 -0.074 0.000 1.082 172 T HN 1.359 nan 8.240 nan 0.000 0.567 173 S N 0.031 115.581 115.700 -0.250 0.000 2.908 173 S HA 0.223 4.693 4.470 0.001 0.000 0.140 173 S C -1.117 173.419 174.600 -0.106 0.000 0.890 173 S CA -0.931 57.197 58.200 -0.121 0.000 0.995 173 S CB -1.346 61.812 63.200 -0.069 0.000 1.660 173 S HN 0.284 nan 8.310 nan 0.000 0.507 174 Y N 1.841 122.217 120.300 0.126 0.000 2.359 174 Y HA 0.649 5.200 4.550 0.001 0.000 0.334 174 Y C 0.915 176.893 175.900 0.128 0.000 1.058 174 Y CA -0.070 58.159 58.100 0.215 0.000 1.244 174 Y CB 1.424 40.047 38.460 0.273 0.000 1.187 174 Y HN 0.633 nan 8.280 nan 0.000 0.510 175 S N 5.302 121.143 115.700 0.235 0.000 2.779 175 S HA 0.589 5.060 4.470 0.001 0.000 0.293 175 S C -0.984 173.560 174.600 -0.092 0.000 1.150 175 S CA -0.590 57.636 58.200 0.043 0.000 1.057 175 S CB -0.052 63.152 63.200 0.006 0.000 1.021 175 S HN 0.569 nan 8.310 nan 0.000 0.485 176 I N 4.405 124.865 120.570 -0.183 0.000 2.385 176 I HA 0.536 4.707 4.170 0.001 0.000 0.294 176 I C -0.711 175.306 176.117 -0.166 0.000 0.988 176 I CA -0.816 60.313 61.300 -0.286 0.000 1.265 176 I CB 1.908 39.682 38.000 -0.378 0.000 1.388 176 I HN 0.311 nan 8.210 nan 0.000 0.480 177 V N 5.918 125.744 119.914 -0.147 0.000 2.525 177 V HA 0.364 4.484 4.120 0.001 0.000 0.299 177 V C -0.541 175.503 176.094 -0.084 0.000 1.034 177 V CA -0.855 61.387 62.300 -0.097 0.000 0.863 177 V CB 1.765 33.541 31.823 -0.078 0.000 0.999 177 V HN 0.639 nan 8.190 nan 0.000 0.423 178 N N 4.905 123.563 118.700 -0.070 0.000 2.421 178 N HA 0.502 5.243 4.740 0.001 0.000 0.285 178 N C -0.637 174.845 175.510 -0.046 0.000 1.027 178 N CA -0.661 52.352 53.050 -0.061 0.000 0.918 178 N CB 1.859 40.307 38.487 -0.064 0.000 1.152 178 N HN 0.445 nan 8.380 nan 0.000 0.485 179 M N 2.603 122.180 119.600 -0.040 0.000 2.108 179 M HA 0.181 4.661 4.480 0.001 0.000 0.347 179 M C 0.676 176.950 176.300 -0.043 0.000 1.326 179 M CA -0.477 54.803 55.300 -0.032 0.000 1.126 179 M CB -0.047 32.540 32.600 -0.022 0.000 1.606 179 M HN 0.315 nan 8.290 nan 0.000 0.462 180 V N -0.118 119.769 119.914 -0.045 0.000 5.444 180 V HA 0.704 4.824 4.120 0.001 0.000 0.274 180 V C -0.246 175.818 176.094 -0.050 0.000 1.471 180 V CA -0.547 61.716 62.300 -0.062 0.000 0.701 180 V CB 1.123 32.911 31.823 -0.059 0.000 1.362 180 V HN 0.682 nan 8.190 nan 0.000 0.406 181 D N -1.449 118.922 120.400 -0.047 0.000 2.738 181 D HA 0.569 5.210 4.640 0.001 0.000 0.218 181 D C 0.314 176.609 176.300 -0.008 0.000 1.345 181 D CA 0.148 54.138 54.000 -0.017 0.000 0.943 181 D CB 1.926 42.730 40.800 0.006 0.000 1.514 181 D HN 0.790 nan 8.370 nan 0.000 0.585 182 A N 3.700 126.524 122.820 0.006 0.000 2.172 182 A HA -0.037 4.284 4.320 0.001 0.000 0.216 182 A C 1.294 178.876 177.584 -0.003 0.000 1.154 182 A CA 0.774 52.814 52.037 0.005 0.000 0.701 182 A CB -0.118 18.895 19.000 0.021 0.000 0.789 182 A HN 0.505 nan 8.150 nan 0.000 0.465 183 M N 0.638 120.249 119.600 0.018 0.000 2.859 183 M HA 0.088 4.568 4.480 0.001 0.000 0.297 183 M C 1.336 177.648 176.300 0.020 0.000 1.268 183 M CA 0.819 56.121 55.300 0.004 0.000 1.003 183 M CB -0.923 31.713 32.600 0.059 0.000 1.308 183 M HN 0.519 nan 8.290 nan 0.000 0.502 184 T N -4.144 110.415 114.554 0.008 0.000 3.044 184 T HA 0.107 4.457 4.350 0.001 0.000 0.250 184 T C 1.612 176.313 174.700 0.003 0.000 1.081 184 T CA 0.518 62.627 62.100 0.015 0.000 1.040 184 T CB 0.108 68.966 68.868 -0.016 0.000 0.962 184 T HN 0.193 nan 8.240 nan 0.000 0.506 185 S N 1.509 117.200 115.700 -0.015 0.000 2.489 185 S HA 0.119 4.589 4.470 0.001 0.000 0.228 185 S C 0.676 175.266 174.600 -0.018 0.000 0.995 185 S CA 0.278 58.467 58.200 -0.018 0.000 0.934 185 S CB -0.121 63.061 63.200 -0.030 0.000 0.771 185 S HN 0.643 nan 8.310 nan 0.000 0.522 186 Q N 1.094 120.881 119.800 -0.021 0.000 2.907 186 Q HA 0.309 4.650 4.340 0.001 0.000 0.262 186 Q C -2.867 173.142 176.000 0.015 0.000 0.997 186 Q CA -1.752 54.039 55.803 -0.021 0.000 0.797 186 Q CB 1.124 29.820 28.738 -0.069 0.000 1.228 186 Q HN 0.104 nan 8.270 nan 0.000 0.466 187 P HA -0.146 nan 4.420 nan 0.000 0.261 187 P C -0.784 176.579 177.300 0.105 0.000 1.173 187 P CA -0.188 62.964 63.100 0.086 0.000 0.760 187 P CB 0.452 32.204 31.700 0.086 0.000 0.783 188 L N 5.598 126.904 121.223 0.139 0.000 2.433 188 L HA 0.117 4.458 4.340 0.001 0.000 0.275 188 L C -0.196 176.800 176.870 0.209 0.000 1.128 188 L CA -0.419 54.499 54.840 0.129 0.000 0.875 188 L CB -0.528 41.543 42.059 0.020 0.000 1.171 188 L HN 0.216 nan 8.230 nan 0.000 0.463 189 L N 6.994 128.321 121.223 0.173 0.000 2.640 189 L HA 0.292 4.633 4.340 0.001 0.000 0.280 189 L C 1.262 178.279 176.870 0.245 0.000 1.229 189 L CA 1.665 56.607 54.840 0.170 0.000 0.919 189 L CB 0.045 42.174 42.059 0.117 0.000 1.168 189 L HN 0.932 nan 8.230 nan 0.000 0.496 190 G N 3.337 112.243 108.800 0.177 0.000 2.213 190 G HA2 -0.326 3.635 3.960 0.001 0.000 0.236 190 G HA3 -0.326 3.635 3.960 0.001 0.000 0.236 190 G C 0.176 175.074 174.900 -0.003 0.000 0.991 190 G CA 0.325 45.474 45.100 0.081 0.000 0.629 190 G HN 0.603 nan 8.290 nan 0.000 0.517 191 Y N 2.254 122.580 120.300 0.043 0.000 2.813 191 Y HA 0.439 4.991 4.550 0.003 0.000 0.378 191 Y C 2.105 178.072 175.900 0.112 0.000 1.023 191 Y CA 0.439 58.574 58.100 0.058 0.000 1.567 191 Y CB 0.107 38.612 38.460 0.077 0.000 1.492 191 Y HN 0.156 nan 8.280 nan 0.000 0.533 192 T N -0.546 114.100 114.554 0.155 0.000 2.674 192 T HA -0.246 4.105 4.350 0.001 0.000 0.265 192 T C 2.135 176.890 174.700 0.091 0.000 1.039 192 T CA 1.487 63.662 62.100 0.124 0.000 1.150 192 T CB -0.067 68.856 68.868 0.091 0.000 0.864 192 T HN 0.508 nan 8.240 nan 0.000 0.427 193 M N -0.160 119.475 119.600 0.058 0.000 2.080 193 M HA -0.143 4.338 4.480 0.001 0.000 0.260 193 M C 2.099 178.244 176.300 -0.258 0.000 1.068 193 M CA 1.750 57.018 55.300 -0.053 0.000 1.109 193 M CB -0.319 32.272 32.600 -0.015 0.000 1.342 193 M HN 0.347 nan 8.290 nan 0.000 0.405 194 Y N 0.476 120.670 120.300 -0.176 0.000 2.070 194 Y HA -0.304 4.247 4.550 0.001 0.000 0.280 194 Y C 2.257 178.098 175.900 -0.100 0.000 1.148 194 Y CA 2.499 60.528 58.100 -0.119 0.000 1.125 194 Y CB -0.978 37.578 38.460 0.159 0.000 0.975 194 Y HN 0.186 nan 8.280 nan 0.000 0.492 195 T N 1.257 115.822 114.554 0.018 0.000 2.699 195 T HA -0.288 4.063 4.350 0.001 0.000 0.268 195 T C 1.900 176.508 174.700 -0.153 0.000 1.036 195 T CA 2.189 64.246 62.100 -0.073 0.000 1.147 195 T CB -0.376 68.555 68.868 0.104 0.000 0.862 195 T HN 0.399 nan 8.240 nan 0.000 0.446 196 M N 0.703 120.234 119.600 -0.115 0.000 2.099 196 M HA -0.026 4.455 4.480 0.001 0.000 0.262 196 M C 2.831 179.064 176.300 -0.112 0.000 1.067 196 M CA 1.557 56.840 55.300 -0.028 0.000 1.124 196 M CB -0.443 32.271 32.600 0.189 0.000 1.353 196 M HN 0.296 nan 8.290 nan 0.000 0.410 197 A N 0.266 122.816 122.820 -0.449 0.000 1.940 197 A HA -0.164 4.156 4.320 0.001 0.000 0.219 197 A C 2.168 179.582 177.584 -0.285 0.000 1.176 197 A CA 1.535 53.304 52.037 -0.447 0.000 0.631 197 A CB -0.419 18.143 19.000 -0.731 0.000 0.814 197 A HN 0.261 nan 8.150 nan 0.000 0.446 198 K N -0.187 119.982 120.400 -0.385 0.000 2.057 198 K HA -0.063 4.257 4.320 0.001 0.000 0.206 198 K C 1.828 178.327 176.600 -0.168 0.000 1.050 198 K CA 1.048 57.148 56.287 -0.311 0.000 0.935 198 K CB -0.357 31.891 32.500 -0.420 0.000 0.715 198 K HN 0.485 nan 8.250 nan 0.000 0.439 199 E N 0.743 120.864 120.200 -0.132 0.000 2.110 199 E HA -0.132 4.219 4.350 0.001 0.000 0.193 199 E C 1.927 178.499 176.600 -0.047 0.000 0.988 199 E CA 1.056 57.415 56.400 -0.068 0.000 0.804 199 E CB -0.097 29.580 29.700 -0.039 0.000 0.745 199 E HN 0.244 nan 8.360 nan 0.000 0.458 200 A N 1.161 123.960 122.820 -0.036 0.000 1.873 200 A HA -0.152 4.169 4.320 0.001 0.000 0.215 200 A C 2.243 179.807 177.584 -0.034 0.000 1.186 200 A CA 1.209 53.239 52.037 -0.012 0.000 0.616 200 A CB -0.626 18.404 19.000 0.049 0.000 0.823 200 A HN 0.253 nan 8.150 nan 0.000 0.442 201 L N -0.067 121.122 121.223 -0.057 0.000 2.191 201 L HA -0.120 4.221 4.340 0.001 0.000 0.212 201 L C 2.090 178.928 176.870 -0.052 0.000 1.103 201 L CA 2.224 57.029 54.840 -0.058 0.000 0.769 201 L CB -0.464 41.544 42.059 -0.084 0.000 0.908 201 L HN 0.547 nan 8.230 nan 0.000 0.438 202 E N -1.055 119.112 120.200 -0.055 0.000 2.072 202 E HA -0.121 4.229 4.350 0.001 0.000 0.190 202 E C 2.067 178.647 176.600 -0.034 0.000 0.982 202 E CA 0.808 57.181 56.400 -0.045 0.000 0.803 202 E CB -0.335 29.338 29.700 -0.046 0.000 0.755 202 E HN 0.636 nan 8.360 nan 0.000 0.453 203 G N 1.364 110.146 108.800 -0.031 0.000 2.418 203 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 203 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 203 G C 1.512 176.401 174.900 -0.019 0.000 1.158 203 G CA 0.597 45.682 45.100 -0.025 0.000 0.771 203 G HN 0.203 nan 8.290 nan 0.000 0.545 204 L N 1.257 122.471 121.223 -0.016 0.000 2.013 204 L HA -0.090 4.251 4.340 0.001 0.000 0.212 204 L C 2.911 179.772 176.870 -0.015 0.000 1.073 204 L CA 2.728 57.569 54.840 0.002 0.000 0.753 204 L CB -1.117 40.944 42.059 0.004 0.000 0.890 204 L HN 0.217 nan 8.230 nan 0.000 0.432 205 T N -0.350 114.186 114.554 -0.030 0.000 2.622 205 T HA -0.223 4.128 4.350 0.001 0.000 0.266 205 T C 1.987 176.667 174.700 -0.033 0.000 1.047 205 T CA 1.900 63.977 62.100 -0.038 0.000 1.159 205 T CB -0.264 68.580 68.868 -0.040 0.000 0.863 205 T HN 0.361 nan 8.240 nan 0.000 0.422 206 R N 0.601 121.085 120.500 -0.027 0.000 2.083 206 R HA -0.061 4.280 4.340 0.001 0.000 0.237 206 R C 3.001 179.289 176.300 -0.021 0.000 1.137 206 R CA 1.546 57.631 56.100 -0.024 0.000 0.951 206 R CB -0.604 29.683 30.300 -0.021 0.000 0.851 206 R HN 0.253 nan 8.270 nan 0.000 0.434 207 S N 0.197 115.889 115.700 -0.014 0.000 2.348 207 S HA -0.141 4.330 4.470 0.001 0.000 0.221 207 S C 2.057 176.653 174.600 -0.006 0.000 1.033 207 S CA 1.311 59.508 58.200 -0.005 0.000 1.010 207 S CB -0.195 63.010 63.200 0.007 0.000 0.891 207 S HN 0.462 nan 8.310 nan 0.000 0.442 208 A N 1.233 124.046 122.820 -0.011 0.000 1.940 208 A HA 0.127 4.448 4.320 0.001 0.000 0.219 208 A C 2.386 179.951 177.584 -0.031 0.000 1.176 208 A CA 1.922 53.943 52.037 -0.025 0.000 0.631 208 A CB -1.241 17.730 19.000 -0.048 0.000 0.814 208 A HN 0.703 nan 8.150 nan 0.000 0.446 209 A N -0.450 122.349 122.820 -0.035 0.000 1.877 209 A HA -0.045 4.276 4.320 0.001 0.000 0.216 209 A C 2.148 179.711 177.584 -0.034 0.000 1.186 209 A CA 1.736 53.749 52.037 -0.039 0.000 0.620 209 A CB -0.635 18.339 19.000 -0.044 0.000 0.822 209 A HN 0.701 nan 8.150 nan 0.000 0.443 210 L N -0.174 121.033 121.223 -0.028 0.000 2.046 210 L HA -0.097 4.244 4.340 0.001 0.000 0.208 210 L C 2.152 179.012 176.870 -0.017 0.000 1.077 210 L CA 2.564 57.390 54.840 -0.024 0.000 0.747 210 L CB -0.420 41.628 42.059 -0.018 0.000 0.896 210 L HN 0.563 nan 8.230 nan 0.000 0.432 211 E N -1.152 119.041 120.200 -0.013 0.000 2.481 211 E HA -0.039 4.311 4.350 0.001 0.000 0.195 211 E C 1.451 178.045 176.600 -0.010 0.000 1.047 211 E CA 0.209 56.604 56.400 -0.008 0.000 0.867 211 E CB 0.128 29.827 29.700 -0.002 0.000 0.858 211 E HN 0.560 nan 8.360 nan 0.000 0.513 212 L N -0.680 120.535 121.223 -0.013 0.000 2.906 212 L HA 0.327 4.668 4.340 0.001 0.000 0.255 212 L C 1.853 178.722 176.870 -0.002 0.000 1.166 212 L CA 0.088 54.923 54.840 -0.008 0.000 0.977 212 L CB 0.525 42.580 42.059 -0.006 0.000 1.313 212 L HN 0.048 nan 8.230 nan 0.000 0.549 213 A N 0.624 123.438 122.820 -0.011 0.000 2.015 213 A HA -0.155 4.165 4.320 0.001 0.000 0.219 213 A C 2.451 180.035 177.584 0.001 0.000 1.163 213 A CA 1.756 53.785 52.037 -0.013 0.000 0.646 213 A CB -0.279 18.701 19.000 -0.034 0.000 0.806 213 A HN 0.482 nan 8.150 nan 0.000 0.448 214 S N -0.207 115.494 115.700 0.002 0.000 2.402 214 S HA 0.007 4.477 4.470 0.001 0.000 0.229 214 S C 1.462 176.071 174.600 0.014 0.000 1.021 214 S CA 1.188 59.392 58.200 0.007 0.000 0.974 214 S CB -0.462 62.740 63.200 0.003 0.000 0.800 214 S HN 0.431 nan 8.310 nan 0.000 0.484 215 L N 0.581 121.810 121.223 0.010 0.000 2.611 215 L HA 0.278 4.619 4.340 0.001 0.000 0.229 215 L C 0.670 177.574 176.870 0.057 0.000 1.137 215 L CA 0.062 54.906 54.840 0.007 0.000 0.901 215 L CB -0.528 41.506 42.059 -0.041 0.000 1.098 215 L HN 0.338 nan 8.230 nan 0.000 0.456 216 Q N 0.347 120.189 119.800 0.069 0.000 2.481 216 Q HA -0.200 4.140 4.340 0.001 0.000 0.272 216 Q C -0.263 175.841 176.000 0.173 0.000 1.157 216 Q CA 0.594 56.464 55.803 0.111 0.000 0.935 216 Q CB -1.215 27.611 28.738 0.147 0.000 1.338 216 Q HN 0.483 nan 8.270 nan 0.000 0.494 217 I N 1.482 122.126 120.570 0.123 0.000 2.307 217 I HA 0.256 4.427 4.170 0.001 0.000 0.289 217 I C 0.502 176.661 176.117 0.069 0.000 1.021 217 I CA -0.360 61.037 61.300 0.162 0.000 1.224 217 I CB 0.927 39.007 38.000 0.133 0.000 1.376 217 I HN 0.018 nan 8.210 nan 0.000 0.470 218 R N 5.054 125.592 120.500 0.062 0.000 2.390 218 R HA 0.586 4.927 4.340 0.001 0.000 0.291 218 R C -0.944 175.332 176.300 -0.040 0.000 1.070 218 R CA -0.559 55.537 56.100 -0.006 0.000 1.014 218 R CB 1.565 31.855 30.300 -0.016 0.000 1.007 218 R HN 0.342 nan 8.270 nan 0.000 0.466 219 V N 3.702 123.582 119.914 -0.057 0.000 2.482 219 V HA 0.374 4.494 4.120 0.001 0.000 0.295 219 V C -0.492 175.565 176.094 -0.062 0.000 1.026 219 V CA -0.918 61.336 62.300 -0.076 0.000 0.856 219 V CB 1.487 33.264 31.823 -0.077 0.000 1.001 219 V HN 0.802 nan 8.190 nan 0.000 0.424 220 N N 2.251 120.913 118.700 -0.063 0.000 2.455 220 N HA 0.702 5.443 4.740 0.001 0.000 0.278 220 N C -0.342 175.144 175.510 -0.040 0.000 1.291 220 N CA -0.410 52.615 53.050 -0.042 0.000 0.780 220 N CB 2.950 41.420 38.487 -0.029 0.000 1.520 220 N HN 0.792 nan 8.380 nan 0.000 0.486 221 G N -0.447 108.337 108.800 -0.025 0.000 2.453 221 G HA2 0.581 4.542 3.960 0.001 0.000 0.323 221 G HA3 0.581 4.542 3.960 0.001 0.000 0.323 221 G C -1.101 173.794 174.900 -0.008 0.000 1.198 221 G CA -0.348 44.736 45.100 -0.025 0.000 0.959 221 G HN 0.256 nan 8.290 nan 0.000 0.482 222 V N 0.972 120.880 119.914 -0.009 0.000 2.409 222 V HA 0.449 4.569 4.120 0.001 0.000 0.291 222 V C -0.095 175.996 176.094 -0.005 0.000 1.020 222 V CA -0.617 61.685 62.300 0.003 0.000 0.848 222 V CB 1.734 33.561 31.823 0.006 0.000 0.990 222 V HN 0.695 nan 8.190 nan 0.000 0.430 223 S N 7.793 123.493 115.700 0.000 0.000 2.488 223 S HA 0.453 4.924 4.470 0.001 0.000 0.310 223 S C -2.592 172.012 174.600 0.006 0.000 1.093 223 S CA -1.032 57.166 58.200 -0.003 0.000 1.129 223 S CB 1.084 64.283 63.200 -0.003 0.000 0.989 223 S HN 0.534 nan 8.310 nan 0.000 0.479 224 P HA 0.333 nan 4.420 nan 0.000 0.276 224 P C 0.775 178.089 177.300 0.022 0.000 1.244 224 P CA -0.294 62.808 63.100 0.004 0.000 0.801 224 P CB 0.866 32.555 31.700 -0.018 0.000 1.006 225 G N 1.143 109.970 108.800 0.045 0.000 2.765 225 G HA2 0.245 4.205 3.960 0.001 0.000 0.218 225 G HA3 0.245 4.205 3.960 0.001 0.000 0.218 225 G C -0.449 174.482 174.900 0.052 0.000 1.271 225 G CA -0.005 45.163 45.100 0.114 0.000 0.865 225 G HN 0.377 nan 8.290 nan 0.000 0.604 226 L N 1.767 122.987 121.223 -0.005 0.000 2.427 226 L HA 0.528 4.869 4.340 0.001 0.000 0.264 226 L C -0.723 176.113 176.870 -0.056 0.000 0.989 226 L CA -0.300 54.501 54.840 -0.066 0.000 0.865 226 L CB 2.067 44.053 42.059 -0.121 0.000 1.209 226 L HN 0.139 nan 8.230 nan 0.000 0.430 227 S N 0.567 116.226 115.700 -0.069 0.000 2.759 227 S HA 0.430 4.901 4.470 0.001 0.000 0.310 227 S C 0.024 174.579 174.600 -0.076 0.000 1.123 227 S CA -0.652 57.514 58.200 -0.057 0.000 0.959 227 S CB 2.282 65.455 63.200 -0.045 0.000 1.172 227 S HN 0.421 nan 8.310 nan 0.000 0.539 228 V N 1.706 121.583 119.914 -0.063 0.000 3.175 228 V HA -0.131 3.989 4.120 0.001 0.000 0.269 228 V C 0.029 176.066 176.094 -0.095 0.000 1.013 228 V CA 0.342 62.600 62.300 -0.071 0.000 1.161 228 V CB -2.029 29.761 31.823 -0.055 0.000 0.746 228 V HN 0.538 nan 8.190 nan 0.000 0.424 229 L N 6.632 127.783 121.223 -0.120 0.000 2.529 229 L HA 0.215 4.556 4.340 0.001 0.000 0.287 229 L C -0.996 175.795 176.870 -0.131 0.000 1.241 229 L CA -1.091 53.653 54.840 -0.160 0.000 0.857 229 L CB -0.018 41.920 42.059 -0.203 0.000 1.113 229 L HN 0.505 nan 8.230 nan 0.000 0.504 230 P HA -0.032 nan 4.420 nan 0.000 0.263 230 P C -0.380 176.873 177.300 -0.079 0.000 1.195 230 P CA -0.053 63.011 63.100 -0.060 0.000 0.762 230 P CB 0.720 32.418 31.700 -0.004 0.000 0.799 231 D N 2.568 122.928 120.400 -0.067 0.000 2.174 231 D HA -0.103 4.538 4.640 0.001 0.000 0.245 231 D C 0.965 177.221 176.300 -0.073 0.000 1.301 231 D CA 1.000 54.949 54.000 -0.086 0.000 0.959 231 D CB 0.295 41.054 40.800 -0.069 0.000 1.231 231 D HN 0.603 nan 8.370 nan 0.000 0.535 232 D N -1.281 119.074 120.400 -0.075 0.000 3.044 232 D HA -0.284 4.356 4.640 0.001 0.000 0.223 232 D C 0.332 176.605 176.300 -0.046 0.000 1.191 232 D CA 0.458 54.429 54.000 -0.047 0.000 0.881 232 D CB -1.820 38.969 40.800 -0.020 0.000 1.115 232 D HN 0.343 nan 8.370 nan 0.000 0.408 233 M N 0.716 120.266 119.600 -0.084 0.000 2.063 233 M HA 0.352 4.833 4.480 0.001 0.000 0.348 233 M C -2.456 173.793 176.300 -0.084 0.000 1.180 233 M CA -1.455 53.801 55.300 -0.075 0.000 1.059 233 M CB 1.233 33.761 32.600 -0.120 0.000 1.544 233 M HN -0.367 nan 8.290 nan 0.000 0.447 234 P HA -0.111 nan 4.420 nan 0.000 0.267 234 P C -0.147 177.203 177.300 0.083 0.000 1.175 234 P CA 0.360 63.511 63.100 0.085 0.000 0.763 234 P CB 0.269 32.040 31.700 0.119 0.000 0.795 235 F N 1.007 120.963 119.950 0.011 0.000 2.091 235 F HA -0.263 4.264 4.527 0.001 0.000 0.299 235 F C 2.596 178.411 175.800 0.025 0.000 1.103 235 F CA 2.310 60.317 58.000 0.012 0.000 1.228 235 F CB -1.691 37.314 39.000 0.009 0.000 0.984 235 F HN 0.316 nan 8.300 nan 0.000 0.477 236 S N -0.133 115.715 115.700 0.246 0.000 2.383 236 S HA -0.160 4.310 4.470 0.001 0.000 0.229 236 S C 2.028 176.709 174.600 0.135 0.000 1.030 236 S CA 1.446 59.736 58.200 0.151 0.000 1.002 236 S CB -1.252 62.016 63.200 0.114 0.000 0.829 236 S HN 0.180 nan 8.310 nan 0.000 0.467 237 V N 2.098 122.092 119.914 0.135 0.000 2.307 237 V HA -0.173 3.948 4.120 0.001 0.000 0.245 237 V C 2.921 179.146 176.094 0.217 0.000 1.045 237 V CA 1.964 64.368 62.300 0.174 0.000 1.024 237 V CB -1.075 30.823 31.823 0.125 0.000 0.651 237 V HN 0.498 nan 8.190 nan 0.000 0.449 238 Q N -0.440 119.408 119.800 0.080 0.000 2.050 238 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 238 Q C 2.444 178.504 176.000 0.100 0.000 0.980 238 Q CA 1.518 57.337 55.803 0.026 0.000 0.840 238 Q CB -0.217 28.479 28.738 -0.069 0.000 0.898 238 Q HN 0.545 nan 8.270 nan 0.000 0.424 239 E N 0.812 121.072 120.200 0.100 0.000 2.118 239 E HA -0.169 4.181 4.350 0.001 0.000 0.195 239 E C 1.309 177.960 176.600 0.086 0.000 0.992 239 E CA 1.038 57.492 56.400 0.091 0.000 0.804 239 E CB -0.095 29.663 29.700 0.097 0.000 0.741 239 E HN 0.320 nan 8.360 nan 0.000 0.458 240 D N -1.013 119.450 120.400 0.105 0.000 2.363 240 D HA -0.063 4.577 4.640 0.001 0.000 0.220 240 D C 1.370 177.668 176.300 -0.002 0.000 0.994 240 D CA 0.369 54.399 54.000 0.050 0.000 0.890 240 D CB -0.055 40.767 40.800 0.037 0.000 0.906 240 D HN 0.241 nan 8.370 nan 0.000 0.530 241 Y N 0.809 121.083 120.300 -0.044 0.000 2.262 241 Y HA 0.068 4.619 4.550 0.000 0.000 0.295 241 Y C 2.306 178.120 175.900 -0.142 0.000 1.121 241 Y CA 0.722 58.764 58.100 -0.097 0.000 1.144 241 Y CB 0.187 38.584 38.460 -0.105 0.000 1.043 241 Y HN -0.161 nan 8.280 nan 0.000 0.528 242 R N 0.566 121.108 120.500 0.069 0.000 2.083 242 R HA -0.190 4.150 4.340 0.001 0.000 0.237 242 R C 2.151 178.443 176.300 -0.014 0.000 1.137 242 R CA 1.854 57.956 56.100 0.003 0.000 0.951 242 R CB -0.641 29.673 30.300 0.024 0.000 0.851 242 R HN 0.400 nan 8.270 nan 0.000 0.434 243 R N 1.553 122.054 120.500 0.001 0.000 2.261 243 R HA -0.125 4.216 4.340 0.001 0.000 0.236 243 R C 1.299 177.592 176.300 -0.013 0.000 1.141 243 R CA 1.459 57.559 56.100 0.000 0.000 1.001 243 R CB -0.280 30.023 30.300 0.005 0.000 0.866 243 R HN 0.226 nan 8.270 nan 0.000 0.468 244 K N 0.799 121.172 120.400 -0.044 0.000 2.361 244 K HA 0.122 4.443 4.320 0.001 0.000 0.196 244 K C 0.026 176.633 176.600 0.012 0.000 1.039 244 K CA 0.186 56.459 56.287 -0.023 0.000 1.001 244 K CB 0.618 33.082 32.500 -0.060 0.000 0.795 244 K HN -0.037 nan 8.250 nan 0.000 0.495 245 V N 3.707 123.591 119.914 -0.050 0.000 2.397 245 V HA 0.031 4.152 4.120 0.001 0.000 0.262 245 V C -1.640 174.461 176.094 0.012 0.000 1.047 245 V CA -1.106 61.189 62.300 -0.009 0.000 1.003 245 V CB 0.884 32.676 31.823 -0.051 0.000 1.037 245 V HN 0.032 nan 8.190 nan 0.000 0.480 246 P HA -0.185 nan 4.420 nan 0.000 0.219 246 P C 0.398 177.642 177.300 -0.093 0.000 1.161 246 P CA 1.048 64.136 63.100 -0.019 0.000 0.909 246 P CB 0.162 31.855 31.700 -0.012 0.000 0.793 247 L N -1.009 120.115 121.223 -0.165 0.000 2.265 247 L HA 0.196 4.537 4.340 0.001 0.000 0.288 247 L C -0.115 176.532 176.870 -0.372 0.000 1.058 247 L CA -0.430 54.149 54.840 -0.435 0.000 0.809 247 L CB -0.800 40.893 42.059 -0.610 0.000 1.179 247 L HN 0.156 nan 8.230 nan 0.000 0.429 248 Y N 2.273 122.575 120.300 0.004 0.000 4.916 248 Y HA -0.366 4.185 4.550 0.001 0.000 0.247 248 Y C 1.159 177.058 175.900 -0.002 0.000 0.962 248 Y CA 0.735 58.835 58.100 0.000 0.000 1.933 248 Y CB -2.566 35.892 38.460 -0.003 0.000 1.451 248 Y HN 0.736 nan 8.280 nan 0.000 0.539 249 Q N -0.507 119.347 119.800 0.090 0.000 2.411 249 Q HA -0.241 4.099 4.340 0.001 0.000 0.305 249 Q C 0.349 176.386 176.000 0.060 0.000 1.273 249 Q CA 1.840 57.675 55.803 0.053 0.000 0.895 249 Q CB -1.076 27.687 28.738 0.043 0.000 1.198 249 Q HN 0.829 nan 8.270 nan 0.000 0.470 250 R N -1.030 119.519 120.500 0.081 0.000 2.739 250 R HA 0.645 4.986 4.340 0.001 0.000 0.271 250 R C -0.702 175.623 176.300 0.041 0.000 1.010 250 R CA -0.931 55.203 56.100 0.058 0.000 0.897 250 R CB 1.000 31.341 30.300 0.068 0.000 1.236 250 R HN 0.065 nan 8.270 nan 0.000 0.466 251 N N 0.599 119.302 118.700 0.006 0.000 2.408 251 N HA 0.088 4.829 4.740 0.001 0.000 0.260 251 N C -0.455 175.060 175.510 0.009 0.000 1.242 251 N CA -0.456 52.586 53.050 -0.014 0.000 0.959 251 N CB 0.869 39.328 38.487 -0.047 0.000 1.201 251 N HN 0.746 nan 8.380 nan 0.000 0.511 252 S N -0.931 114.773 115.700 0.007 0.000 2.632 252 S HA 0.406 4.876 4.470 0.001 0.000 0.267 252 S C 0.426 175.019 174.600 -0.011 0.000 1.276 252 S CA -0.826 57.382 58.200 0.013 0.000 0.998 252 S CB 0.348 63.562 63.200 0.024 0.000 0.953 252 S HN 0.798 nan 8.310 nan 0.000 0.547 253 S N 0.443 116.135 115.700 -0.015 0.000 2.681 253 S HA 0.636 5.107 4.470 0.001 0.000 0.270 253 S C 1.209 175.799 174.600 -0.017 0.000 1.209 253 S CA -0.486 57.701 58.200 -0.022 0.000 0.988 253 S CB 0.642 63.826 63.200 -0.027 0.000 1.006 253 S HN 1.186 nan 8.310 nan 0.000 0.558 254 A N -0.115 122.694 122.820 -0.018 0.000 2.014 254 A HA -0.027 4.294 4.320 0.001 0.000 0.218 254 A C 2.064 179.644 177.584 -0.006 0.000 1.163 254 A CA 1.343 53.372 52.037 -0.013 0.000 0.652 254 A CB -0.976 18.016 19.000 -0.014 0.000 0.808 254 A HN 0.980 nan 8.150 nan 0.000 0.449 255 E N 0.251 120.446 120.200 -0.007 0.000 2.110 255 E HA -0.215 4.136 4.350 0.001 0.000 0.193 255 E C 1.661 178.262 176.600 0.002 0.000 0.988 255 E CA 1.297 57.696 56.400 -0.001 0.000 0.804 255 E CB -0.134 29.563 29.700 -0.005 0.000 0.745 255 E HN 0.754 nan 8.360 nan 0.000 0.458 256 E N -0.197 120.003 120.200 -0.001 0.000 2.338 256 E HA -0.129 4.222 4.350 0.001 0.000 0.197 256 E C 1.973 178.580 176.600 0.011 0.000 1.007 256 E CA 0.746 57.149 56.400 0.005 0.000 0.849 256 E CB 0.331 30.037 29.700 0.010 0.000 0.774 256 E HN 0.166 nan 8.360 nan 0.000 0.506 257 V N 0.800 120.719 119.914 0.008 0.000 2.374 257 V HA -0.181 3.940 4.120 0.001 0.000 0.241 257 V C 2.410 178.513 176.094 0.015 0.000 1.034 257 V CA 1.657 63.962 62.300 0.010 0.000 1.037 257 V CB -0.175 31.649 31.823 0.001 0.000 0.682 257 V HN 0.322 nan 8.190 nan 0.000 0.463 258 S N -0.043 115.664 115.700 0.012 0.000 2.419 258 S HA -0.261 4.210 4.470 0.001 0.000 0.235 258 S C 1.572 176.189 174.600 0.030 0.000 1.019 258 S CA 1.647 59.856 58.200 0.014 0.000 0.982 258 S CB -0.563 62.643 63.200 0.011 0.000 0.789 258 S HN 0.553 nan 8.310 nan 0.000 0.490 259 D N 1.428 121.847 120.400 0.033 0.000 2.178 259 D HA -0.024 4.617 4.640 0.001 0.000 0.201 259 D C 1.932 178.283 176.300 0.084 0.000 0.980 259 D CA 0.896 54.925 54.000 0.048 0.000 0.842 259 D CB -0.268 40.549 40.800 0.027 0.000 0.948 259 D HN 0.403 nan 8.370 nan 0.000 0.472 260 V N 0.134 120.092 119.914 0.073 0.000 2.719 260 V HA -0.116 4.004 4.120 0.001 0.000 0.252 260 V C 2.515 178.697 176.094 0.146 0.000 1.065 260 V CA 0.622 62.993 62.300 0.119 0.000 1.086 260 V CB -0.071 31.796 31.823 0.074 0.000 0.700 260 V HN 0.041 nan 8.190 nan 0.000 0.467 261 V N -0.170 119.788 119.914 0.073 0.000 2.323 261 V HA -0.159 3.962 4.120 0.001 0.000 0.244 261 V C 2.275 178.381 176.094 0.020 0.000 1.041 261 V CA 1.607 63.923 62.300 0.027 0.000 1.025 261 V CB -0.430 31.386 31.823 -0.012 0.000 0.656 261 V HN 0.394 nan 8.190 nan 0.000 0.451 262 I N -0.311 120.284 120.570 0.040 0.000 2.530 262 I HA -0.214 3.957 4.170 0.001 0.000 0.257 262 I C 2.042 178.212 176.117 0.089 0.000 1.179 262 I CA 1.383 62.708 61.300 0.042 0.000 1.440 262 I CB -0.779 37.258 38.000 0.063 0.000 1.087 262 I HN 0.378 nan 8.210 nan 0.000 0.440 263 F N 0.497 120.449 119.950 0.003 0.000 2.149 263 F HA -0.067 4.460 4.527 0.001 0.000 0.294 263 F C 2.149 177.958 175.800 0.015 0.000 1.095 263 F CA 1.415 59.423 58.000 0.014 0.000 1.276 263 F CB -0.433 38.575 39.000 0.012 0.000 1.023 263 F HN -0.077 nan 8.300 nan 0.000 0.480 264 L N -0.407 120.704 121.223 -0.187 0.000 2.191 264 L HA -0.263 4.078 4.340 0.001 0.000 0.212 264 L C 2.162 178.900 176.870 -0.220 0.000 1.103 264 L CA 1.036 55.716 54.840 -0.267 0.000 0.769 264 L CB -0.789 41.231 42.059 -0.065 0.000 0.908 264 L HN 0.295 nan 8.230 nan 0.000 0.438 265 C N -0.980 118.236 119.300 -0.141 0.000 2.618 265 C HA 0.080 4.541 4.460 0.001 0.000 0.264 265 C C 1.768 176.741 174.990 -0.027 0.000 1.334 265 C CA -0.316 58.656 59.018 -0.077 0.000 1.731 265 C CB -1.086 26.588 27.740 -0.111 0.000 1.852 265 C HN 0.532 nan 8.230 nan 0.000 0.566 266 S N 2.201 117.842 115.700 -0.099 0.000 2.652 266 S HA 0.299 4.769 4.470 0.001 0.000 0.270 266 S C -1.492 173.045 174.600 -0.105 0.000 1.243 266 S CA -0.718 57.447 58.200 -0.058 0.000 0.999 266 S CB 0.791 63.967 63.200 -0.039 0.000 0.973 266 S HN 0.214 nan 8.310 nan 0.000 0.544 267 P HA 0.089 nan 4.420 nan 0.000 0.245 267 P C 0.450 177.721 177.300 -0.049 0.000 1.212 267 P CA 0.330 63.404 63.100 -0.044 0.000 0.774 267 P CB 0.077 31.765 31.700 -0.020 0.000 0.999 268 K N 0.027 120.381 120.400 -0.077 0.000 2.486 268 K HA 0.142 4.462 4.320 0.001 0.000 0.194 268 K C 1.471 177.990 176.600 -0.135 0.000 1.033 268 K CA 0.516 56.792 56.287 -0.018 0.000 1.004 268 K CB -0.045 32.539 32.500 0.140 0.000 0.798 268 K HN 0.131 nan 8.250 nan 0.000 0.495 269 A N 1.079 123.704 122.820 -0.326 0.000 2.603 269 A HA 0.040 4.360 4.320 0.001 0.000 0.277 269 A C 1.504 179.013 177.584 -0.126 0.000 1.158 269 A CA -0.281 51.551 52.037 -0.341 0.000 0.962 269 A CB 0.022 18.552 19.000 -0.783 0.000 1.189 269 A HN 0.247 nan 8.150 nan 0.000 0.552 270 K N -1.222 119.145 120.400 -0.054 0.000 2.362 270 K HA -0.195 4.126 4.320 0.001 0.000 0.202 270 K C 1.084 177.733 176.600 0.082 0.000 1.045 270 K CA 1.873 58.166 56.287 0.011 0.000 0.936 270 K CB -0.381 32.137 32.500 0.031 0.000 0.747 270 K HN 0.440 nan 8.250 nan 0.000 0.467 271 Y N 1.281 121.565 120.300 -0.028 0.000 2.458 271 Y HA 0.361 4.912 4.550 0.001 0.000 0.256 271 Y C 0.016 175.914 175.900 -0.004 0.000 1.159 271 Y CA -0.961 57.135 58.100 -0.006 0.000 1.261 271 Y CB 0.602 39.065 38.460 0.005 0.000 1.119 271 Y HN -0.101 nan 8.280 nan 0.000 0.524 272 I N 1.030 121.606 120.570 0.011 0.000 2.325 272 I HA 0.283 4.453 4.170 0.001 0.000 0.291 272 I C 0.099 176.175 176.117 -0.069 0.000 1.019 272 I CA -0.084 61.204 61.300 -0.020 0.000 1.302 272 I CB 1.238 39.252 38.000 0.023 0.000 1.401 272 I HN -0.064 nan 8.210 nan 0.000 0.485 273 T N 3.518 118.019 114.554 -0.087 0.000 2.932 273 T HA 0.538 4.889 4.350 0.001 0.000 0.318 273 T C 0.284 174.947 174.700 -0.062 0.000 1.265 273 T CA 0.243 62.296 62.100 -0.078 0.000 1.036 273 T CB 1.489 70.298 68.868 -0.099 0.000 1.209 273 T HN 0.964 nan 8.240 nan 0.000 0.484 274 G N 2.205 110.977 108.800 -0.048 0.000 2.176 274 G HA2 -0.160 3.800 3.960 0.001 0.000 0.252 274 G HA3 -0.160 3.800 3.960 0.001 0.000 0.252 274 G C 0.195 175.081 174.900 -0.024 0.000 1.024 274 G CA 1.049 46.127 45.100 -0.037 0.000 0.755 274 G HN 1.488 nan 8.290 nan 0.000 0.507 275 T N -2.983 111.562 114.554 -0.016 0.000 2.916 275 T HA 0.676 5.027 4.350 0.001 0.000 0.292 275 T C -0.170 174.532 174.700 0.002 0.000 1.064 275 T CA -0.264 61.836 62.100 -0.001 0.000 1.011 275 T CB 2.626 71.504 68.868 0.016 0.000 1.152 275 T HN 0.753 nan 8.240 nan 0.000 0.510 276 C N 2.244 121.548 119.300 0.007 0.000 2.364 276 C HA 0.630 5.090 4.460 0.001 0.000 0.324 276 C C 0.073 175.074 174.990 0.018 0.000 1.234 276 C CA -0.993 58.029 59.018 0.006 0.000 1.417 276 C CB -0.517 27.219 27.740 -0.006 0.000 2.101 276 C HN 0.840 nan 8.230 nan 0.000 0.466 277 I N 3.200 123.787 120.570 0.029 0.000 2.353 277 I HA 0.295 4.466 4.170 0.001 0.000 0.293 277 I C 0.317 176.447 176.117 0.021 0.000 0.992 277 I CA -0.178 61.143 61.300 0.035 0.000 1.268 277 I CB 0.863 38.899 38.000 0.061 0.000 1.387 277 I HN 0.573 nan 8.210 nan 0.000 0.478 278 K N 4.791 125.200 120.400 0.015 0.000 2.118 278 K HA 0.520 4.840 4.320 0.001 0.000 0.264 278 K C -0.615 175.995 176.600 0.017 0.000 1.000 278 K CA -0.489 55.806 56.287 0.014 0.000 0.929 278 K CB 1.774 34.280 32.500 0.010 0.000 1.021 278 K HN 0.362 nan 8.250 nan 0.000 0.463 279 V N 2.593 122.520 119.914 0.023 0.000 2.570 279 V HA 0.009 4.130 4.120 0.001 0.000 0.271 279 V C -0.363 175.754 176.094 0.039 0.000 1.005 279 V CA -0.544 61.772 62.300 0.027 0.000 1.111 279 V CB 0.289 32.125 31.823 0.022 0.000 1.259 279 V HN 0.900 nan 8.190 nan 0.000 0.571 280 D N 0.737 121.167 120.400 0.050 0.000 2.454 280 D HA 0.186 4.827 4.640 0.001 0.000 0.214 280 D C 1.537 177.891 176.300 0.089 0.000 1.088 280 D CA 0.774 54.825 54.000 0.085 0.000 0.855 280 D CB 0.893 41.760 40.800 0.110 0.000 1.025 280 D HN 0.737 nan 8.370 nan 0.000 0.502 281 G N 0.201 109.031 108.800 0.049 0.000 2.143 281 G HA2 -0.070 3.891 3.960 0.001 0.000 0.248 281 G HA3 -0.070 3.891 3.960 0.001 0.000 0.248 281 G C 1.207 176.112 174.900 0.008 0.000 0.991 281 G CA 0.609 45.715 45.100 0.011 0.000 0.689 281 G HN 1.360 nan 8.290 nan 0.000 0.522 282 G N -1.505 107.314 108.800 0.032 0.000 2.176 282 G HA2 -0.274 3.686 3.960 0.001 0.000 0.253 282 G HA3 -0.274 3.686 3.960 0.001 0.000 0.253 282 G C 1.035 175.977 174.900 0.070 0.000 0.979 282 G CA 1.326 46.440 45.100 0.024 0.000 0.641 282 G HN 1.694 nan 8.290 nan 0.000 0.530 283 Y N 2.735 123.022 120.300 -0.022 0.000 2.365 283 Y HA -0.140 4.411 4.550 0.001 0.000 0.287 283 Y C 2.641 178.534 175.900 -0.011 0.000 1.162 283 Y CA 2.361 60.453 58.100 -0.013 0.000 1.260 283 Y CB -0.315 38.146 38.460 0.001 0.000 0.976 283 Y HN 0.674 nan 8.280 nan 0.000 0.548 284 S N -1.450 114.167 115.700 -0.139 0.000 2.593 284 S HA 0.031 4.501 4.470 0.001 0.000 0.217 284 S C 1.584 176.094 174.600 -0.150 0.000 0.966 284 S CA 0.441 58.510 58.200 -0.219 0.000 0.914 284 S CB -0.642 62.493 63.200 -0.109 0.000 0.776 284 S HN 0.472 nan 8.310 nan 0.000 0.523 285 L N 2.071 123.235 121.223 -0.097 0.000 2.446 285 L HA 0.151 4.491 4.340 0.001 0.000 0.219 285 L C 1.633 178.462 176.870 -0.069 0.000 1.116 285 L CA 0.491 55.292 54.840 -0.065 0.000 0.844 285 L CB -0.596 41.441 42.059 -0.036 0.000 0.970 285 L HN 0.458 nan 8.230 nan 0.000 0.457 286 T N -0.394 114.105 114.554 -0.092 0.000 2.788 286 T HA 0.424 4.775 4.350 0.001 0.000 0.287 286 T C 0.104 174.751 174.700 -0.088 0.000 1.007 286 T CA -0.698 61.361 62.100 -0.069 0.000 1.005 286 T CB 1.256 70.104 68.868 -0.034 0.000 1.012 286 T HN 0.328 nan 8.240 nan 0.000 0.530 287 R N -0.153 120.314 120.500 -0.054 0.000 2.836 287 R HA 0.787 5.127 4.340 0.001 0.000 0.269 287 R C -0.468 175.814 176.300 -0.030 0.000 1.010 287 R CA -1.246 54.825 56.100 -0.048 0.000 0.930 287 R CB 1.285 31.564 30.300 -0.035 0.000 1.218 287 R HN 0.789 nan 8.270 nan 0.000 0.473 288 A N 0.000 122.804 122.820 -0.026 0.000 2.254 288 A HA 0.000 4.321 4.320 0.001 0.000 0.244 288 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 288 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486