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 3h4v_1_F DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRNDXX XXXXXXGDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.615 174.700 -0.141 0.000 1.109 5 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 5 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 6 V N 4.707 124.530 119.914 -0.152 0.000 2.405 6 V HA 0.392 4.512 4.120 0.000 0.000 0.264 6 V C -1.833 174.098 176.094 -0.271 0.000 1.048 6 V CA -1.496 60.665 62.300 -0.231 0.000 0.966 6 V CB 0.334 32.013 31.823 -0.241 0.000 1.015 6 V HN 0.330 nan 8.190 nan 0.000 0.477 7 P HA 0.207 nan 4.420 nan 0.000 0.270 7 P C -0.603 176.595 177.300 -0.171 0.000 1.223 7 P CA -0.058 62.871 63.100 -0.285 0.000 0.785 7 P CB 0.987 32.373 31.700 -0.523 0.000 0.923 8 V N 1.078 120.976 119.914 -0.028 0.000 2.555 8 V HA 0.641 4.761 4.120 0.000 0.000 0.302 8 V C 0.183 176.371 176.094 0.158 0.000 1.038 8 V CA -0.727 61.561 62.300 -0.021 0.000 0.887 8 V CB 1.527 33.314 31.823 -0.060 0.000 0.991 8 V HN 0.772 nan 8.190 nan 0.000 0.434 9 A N 4.589 127.460 122.820 0.086 0.000 2.330 9 A HA 0.818 5.138 4.320 0.000 0.000 0.313 9 A C -1.134 176.500 177.584 0.084 0.000 1.124 9 A CA -0.510 51.538 52.037 0.019 0.000 0.774 9 A CB 1.206 20.092 19.000 -0.190 0.000 1.198 9 A HN 0.834 nan 8.150 nan 0.000 0.465 10 L N 3.893 125.192 121.223 0.127 0.000 2.272 10 L HA 0.682 5.022 4.340 0.000 0.000 0.289 10 L C -1.012 175.911 176.870 0.089 0.000 1.032 10 L CA -0.091 54.835 54.840 0.144 0.000 0.810 10 L CB 1.382 43.552 42.059 0.184 0.000 1.205 10 L HN 0.372 nan 8.230 nan 0.000 0.422 11 V N 4.175 124.151 119.914 0.103 0.000 2.407 11 V HA 0.493 4.613 4.120 0.000 0.000 0.291 11 V C 0.339 176.522 176.094 0.147 0.000 1.018 11 V CA -0.371 61.980 62.300 0.085 0.000 0.842 11 V CB 1.585 33.447 31.823 0.065 0.000 0.996 11 V HN 0.900 nan 8.190 nan 0.000 0.426 12 T N 0.680 115.312 114.554 0.130 0.000 2.899 12 T HA 0.557 4.907 4.350 0.000 0.000 0.284 12 T C 1.040 175.912 174.700 0.286 0.000 1.004 12 T CA 0.252 62.490 62.100 0.230 0.000 1.043 12 T CB 1.416 70.296 68.868 0.019 0.000 1.013 12 T HN 1.885 nan 8.240 nan 0.000 0.518 13 G N 0.524 109.616 108.800 0.486 0.000 2.356 13 G HA2 -0.043 3.917 3.960 0.000 0.000 0.296 13 G HA3 -0.043 3.917 3.960 0.000 0.000 0.296 13 G C 0.721 175.725 174.900 0.173 0.000 1.022 13 G CA 0.080 45.340 45.100 0.266 0.000 0.961 13 G HN 1.499 nan 8.290 nan 0.000 0.510 14 A N -0.979 121.941 122.820 0.167 0.000 2.251 14 A HA 0.666 4.986 4.320 0.000 0.000 0.209 14 A C 2.444 180.076 177.584 0.081 0.000 1.187 14 A CA 1.381 53.488 52.037 0.117 0.000 0.823 14 A CB -0.164 18.910 19.000 0.123 0.000 0.846 14 A HN 1.718 nan 8.150 nan 0.000 0.486 15 A N 0.532 123.398 122.820 0.078 0.000 1.897 15 A HA 0.091 4.411 4.320 0.000 0.000 0.215 15 A C 1.274 178.872 177.584 0.022 0.000 1.181 15 A CA 1.407 53.463 52.037 0.033 0.000 0.620 15 A CB -0.063 18.945 19.000 0.013 0.000 0.821 15 A HN 0.592 nan 8.150 nan 0.000 0.443 16 K N -3.135 117.287 120.400 0.038 0.000 2.430 16 K HA 0.651 4.971 4.320 0.000 0.000 0.268 16 K C -0.038 176.584 176.600 0.037 0.000 1.043 16 K CA -0.883 55.422 56.287 0.030 0.000 0.899 16 K CB 1.411 33.927 32.500 0.026 0.000 1.472 16 K HN 0.130 nan 8.250 nan 0.000 0.451 17 R N -0.719 119.799 120.500 0.031 0.000 3.772 17 R HA -0.287 4.053 4.340 0.000 0.000 0.480 17 R C 1.685 178.004 176.300 0.031 0.000 0.241 17 R CA 1.743 57.862 56.100 0.032 0.000 1.508 17 R CB -1.907 28.415 30.300 0.036 0.000 0.956 17 R HN 0.608 nan 8.270 nan 0.000 0.583 18 L N 0.109 121.350 121.223 0.030 0.000 2.083 18 L HA -0.089 4.251 4.340 0.000 0.000 0.209 18 L C 2.530 179.420 176.870 0.033 0.000 1.083 18 L CA 1.839 56.695 54.840 0.028 0.000 0.752 18 L CB -0.794 41.278 42.059 0.021 0.000 0.899 18 L HN 0.845 nan 8.230 nan 0.000 0.433 19 G N -0.344 108.482 108.800 0.044 0.000 2.448 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 19 G C 1.808 176.737 174.900 0.048 0.000 1.135 19 G CA 0.340 45.472 45.100 0.053 0.000 0.784 19 G HN 0.262 nan 8.290 nan 0.000 0.543 20 R N 0.180 120.705 120.500 0.041 0.000 2.075 20 R HA 0.033 4.373 4.340 0.000 0.000 0.226 20 R C 2.579 178.894 176.300 0.026 0.000 1.114 20 R CA 1.406 57.524 56.100 0.030 0.000 0.972 20 R CB -0.418 29.895 30.300 0.022 0.000 0.869 20 R HN 0.280 nan 8.270 nan 0.000 0.437 21 S N -0.072 115.644 115.700 0.026 0.000 2.474 21 S HA -0.017 4.453 4.470 0.000 0.000 0.235 21 S C 1.719 176.337 174.600 0.029 0.000 0.997 21 S CA 0.738 58.954 58.200 0.027 0.000 0.949 21 S CB -0.119 63.096 63.200 0.026 0.000 0.766 21 S HN 0.349 nan 8.310 nan 0.000 0.517 22 I N 0.960 121.546 120.570 0.026 0.000 2.339 22 I HA 0.030 4.200 4.170 0.000 0.000 0.245 22 I C 2.781 178.906 176.117 0.015 0.000 1.096 22 I CA 0.812 62.122 61.300 0.016 0.000 1.408 22 I CB -0.585 37.420 38.000 0.009 0.000 1.092 22 I HN 0.316 nan 8.210 nan 0.000 0.423 23 A N 0.865 123.701 122.820 0.027 0.000 1.873 23 A HA -0.280 4.040 4.320 0.000 0.000 0.218 23 A C 2.194 179.816 177.584 0.064 0.000 1.193 23 A CA 2.090 54.150 52.037 0.039 0.000 0.629 23 A CB -0.788 18.239 19.000 0.046 0.000 0.826 23 A HN 0.445 nan 8.150 nan 0.000 0.447 24 E N -1.045 119.184 120.200 0.049 0.000 2.058 24 E HA -0.150 4.200 4.350 0.000 0.000 0.194 24 E C 2.130 178.792 176.600 0.103 0.000 0.997 24 E CA 0.920 57.357 56.400 0.062 0.000 0.801 24 E CB -0.408 29.311 29.700 0.032 0.000 0.746 24 E HN 0.632 nan 8.360 nan 0.000 0.450 25 G N 0.685 109.527 108.800 0.071 0.000 2.422 25 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 25 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 25 G C 1.535 176.484 174.900 0.082 0.000 1.140 25 G CA 0.316 45.458 45.100 0.069 0.000 0.775 25 G HN 0.066 nan 8.290 nan 0.000 0.545 26 L N -0.816 120.444 121.223 0.061 0.000 2.068 26 L HA 0.008 4.348 4.340 0.000 0.000 0.204 26 L C 2.627 179.618 176.870 0.203 0.000 1.076 26 L CA 0.955 55.828 54.840 0.056 0.000 0.753 26 L CB -0.512 41.439 42.059 -0.179 0.000 0.910 26 L HN 0.248 nan 8.230 nan 0.000 0.439 27 H N 0.600 119.717 119.070 0.077 0.000 2.387 27 H HA -0.192 4.364 4.556 0.000 0.000 0.299 27 H C 2.046 177.413 175.328 0.066 0.000 1.099 27 H CA 1.621 57.713 56.048 0.073 0.000 1.315 27 H CB 0.346 30.134 29.762 0.043 0.000 1.380 27 H HN 0.343 nan 8.280 nan 0.000 0.513 28 A N 0.905 123.825 122.820 0.166 0.000 2.024 28 A HA -0.131 4.189 4.320 0.000 0.000 0.220 28 A C 2.116 179.720 177.584 0.034 0.000 1.164 28 A CA 1.525 53.616 52.037 0.089 0.000 0.643 28 A CB -0.116 18.942 19.000 0.097 0.000 0.806 28 A HN 0.397 nan 8.150 nan 0.000 0.451 29 E N -1.777 118.465 120.200 0.071 0.000 2.474 29 E HA 0.210 4.560 4.350 0.000 0.000 0.194 29 E C 1.261 177.833 176.600 -0.046 0.000 1.041 29 E CA 0.777 57.212 56.400 0.059 0.000 0.874 29 E CB 0.273 30.077 29.700 0.173 0.000 0.914 29 E HN 0.767 nan 8.360 nan 0.000 0.498 30 G N 0.267 109.006 108.800 -0.101 0.000 2.260 30 G HA2 -0.212 3.748 3.960 0.000 0.000 0.179 30 G HA3 -0.212 3.748 3.960 0.000 0.000 0.179 30 G C -0.148 174.576 174.900 -0.294 0.000 1.002 30 G CA -0.540 44.416 45.100 -0.240 0.000 0.677 30 G HN 0.152 nan 8.290 nan 0.000 0.486 31 Y N 1.663 121.837 120.300 -0.210 0.000 2.397 31 Y HA 0.525 5.075 4.550 0.000 0.000 0.335 31 Y C 1.130 176.857 175.900 -0.288 0.000 1.213 31 Y CA 0.506 58.477 58.100 -0.216 0.000 1.391 31 Y CB 0.911 39.292 38.460 -0.131 0.000 1.293 31 Y HN 0.412 nan 8.280 nan 0.000 0.557 32 A N 2.306 124.952 122.820 -0.291 0.000 2.322 32 A HA 0.634 4.954 4.320 0.000 0.000 0.269 32 A C -0.955 176.430 177.584 -0.333 0.000 1.094 32 A CA -0.537 51.182 52.037 -0.529 0.000 0.807 32 A CB 0.356 18.454 19.000 -1.504 0.000 1.047 32 A HN 0.523 nan 8.150 nan 0.000 0.487 33 V N 1.222 121.053 119.914 -0.138 0.000 2.482 33 V HA 0.237 4.357 4.120 0.000 0.000 0.295 33 V C -0.228 176.016 176.094 0.251 0.000 1.026 33 V CA -0.747 61.596 62.300 0.073 0.000 0.856 33 V CB 1.138 33.030 31.823 0.115 0.000 1.001 33 V HN 1.031 nan 8.190 nan 0.000 0.424 34 C N 7.497 126.976 119.300 0.298 0.000 2.464 34 C HA 0.568 5.028 4.460 0.000 0.000 0.370 34 C C 0.148 175.269 174.990 0.218 0.000 1.267 34 C CA -0.367 58.839 59.018 0.312 0.000 1.781 34 C CB -1.436 26.486 27.740 0.304 0.000 2.431 34 C HN 0.773 nan 8.230 nan 0.000 0.556 35 L N 8.171 129.516 121.223 0.203 0.000 2.276 35 L HA 0.409 4.749 4.340 0.000 0.000 0.286 35 L C 0.627 177.632 176.870 0.225 0.000 1.024 35 L CA -0.178 54.773 54.840 0.187 0.000 0.826 35 L CB 0.393 42.540 42.059 0.146 0.000 1.211 35 L HN 0.722 nan 8.230 nan 0.000 0.422 36 H N 4.341 123.499 119.070 0.148 0.000 2.482 36 H HA 0.466 5.022 4.556 0.000 0.000 0.344 36 H C -1.480 173.966 175.328 0.198 0.000 1.151 36 H CA -0.327 55.787 56.048 0.110 0.000 1.300 36 H CB 1.740 31.532 29.762 0.051 0.000 1.494 36 H HN 0.579 nan 8.280 nan 0.000 0.542 37 Y N 1.031 120.745 120.300 -0.977 0.000 2.670 37 Y HA 0.257 4.807 4.550 0.000 0.000 0.334 37 Y C 0.062 175.620 175.900 -0.571 0.000 1.185 37 Y CA -0.877 56.850 58.100 -0.622 0.000 1.053 37 Y CB 1.066 39.398 38.460 -0.213 0.000 1.298 37 Y HN 0.739 nan 8.280 nan 0.000 0.459 38 H N 0.291 119.262 119.070 -0.165 0.000 2.274 38 H HA 0.441 4.997 4.556 0.000 0.000 0.271 38 H C 0.747 176.161 175.328 0.143 0.000 0.945 38 H CA 0.139 56.159 56.048 -0.046 0.000 1.200 38 H CB 0.726 30.540 29.762 0.088 0.000 1.456 38 H HN 0.753 nan 8.280 nan 0.000 0.536 39 R N 0.033 120.561 120.500 0.047 0.000 2.369 39 R HA 0.225 4.565 4.340 0.000 0.000 0.210 39 R C 0.500 176.823 176.300 0.038 0.000 0.881 39 R CA 0.153 56.216 56.100 -0.062 0.000 1.031 39 R CB 0.841 31.021 30.300 -0.199 0.000 1.184 39 R HN -0.032 nan 8.270 nan 0.000 0.581 40 S N 1.881 117.625 115.700 0.074 0.000 3.811 40 S HA 0.192 4.662 4.470 0.000 0.000 0.205 40 S C 1.127 175.557 174.600 -0.282 0.000 1.445 40 S CA -0.138 58.035 58.200 -0.045 0.000 1.097 40 S CB 0.672 63.867 63.200 -0.007 0.000 1.350 40 S HN 0.332 nan 8.310 nan 0.000 0.471 41 A N 2.148 124.744 122.820 -0.373 0.000 1.883 41 A HA -0.074 4.246 4.320 0.000 0.000 0.217 41 A C 2.349 179.647 177.584 -0.476 0.000 1.186 41 A CA 1.762 53.347 52.037 -0.753 0.000 0.624 41 A CB -0.932 17.890 19.000 -0.297 0.000 0.822 41 A HN 0.691 nan 8.150 nan 0.000 0.444 42 A N -0.466 122.205 122.820 -0.249 0.000 1.902 42 A HA -0.130 4.190 4.320 0.000 0.000 0.217 42 A C 1.910 179.404 177.584 -0.150 0.000 1.181 42 A CA 1.971 53.912 52.037 -0.160 0.000 0.623 42 A CB -0.493 18.447 19.000 -0.100 0.000 0.818 42 A HN 0.511 nan 8.150 nan 0.000 0.443 43 E N -0.032 120.080 120.200 -0.147 0.000 2.072 43 E HA 0.015 4.365 4.350 0.000 0.000 0.191 43 E C 2.242 178.769 176.600 -0.122 0.000 0.985 43 E CA 1.301 57.637 56.400 -0.106 0.000 0.801 43 E CB -0.407 29.250 29.700 -0.070 0.000 0.750 43 E HN 0.574 nan 8.360 nan 0.000 0.452 44 A N 1.257 123.954 122.820 -0.206 0.000 1.873 44 A HA -0.187 4.133 4.320 0.000 0.000 0.215 44 A C 1.827 179.332 177.584 -0.133 0.000 1.186 44 A CA 1.497 53.432 52.037 -0.170 0.000 0.616 44 A CB -0.541 18.297 19.000 -0.270 0.000 0.823 44 A HN 0.153 nan 8.150 nan 0.000 0.442 45 N N 0.674 119.260 118.700 -0.191 0.000 2.149 45 N HA -0.145 4.595 4.740 0.000 0.000 0.188 45 N C 1.768 177.236 175.510 -0.070 0.000 1.019 45 N CA 1.601 54.585 53.050 -0.110 0.000 0.857 45 N CB -0.503 37.911 38.487 -0.122 0.000 0.997 45 N HN 0.506 nan 8.380 nan 0.000 0.426 46 A N 0.682 123.456 122.820 -0.075 0.000 1.970 46 A HA 0.010 4.330 4.320 0.000 0.000 0.216 46 A C 2.207 179.765 177.584 -0.045 0.000 1.170 46 A CA 0.552 52.558 52.037 -0.052 0.000 0.645 46 A CB -0.437 18.532 19.000 -0.051 0.000 0.816 46 A HN 0.219 nan 8.150 nan 0.000 0.447 47 L N -0.290 120.904 121.223 -0.048 0.000 2.056 47 L HA -0.056 4.284 4.340 0.000 0.000 0.207 47 L C 2.460 179.303 176.870 -0.045 0.000 1.078 47 L CA 2.526 57.340 54.840 -0.043 0.000 0.749 47 L CB -0.917 41.123 42.059 -0.031 0.000 0.901 47 L HN 0.314 nan 8.230 nan 0.000 0.433 48 S N -0.326 115.358 115.700 -0.026 0.000 2.369 48 S HA -0.296 4.174 4.470 0.000 0.000 0.225 48 S C 2.228 176.820 174.600 -0.013 0.000 1.043 48 S CA 1.849 60.046 58.200 -0.005 0.000 1.074 48 S CB -0.797 62.412 63.200 0.015 0.000 0.962 48 S HN 0.730 nan 8.310 nan 0.000 0.433 49 A N 0.322 123.133 122.820 -0.015 0.000 1.915 49 A HA -0.186 4.134 4.320 0.000 0.000 0.220 49 A C 2.413 179.986 177.584 -0.018 0.000 1.198 49 A CA 2.739 54.770 52.037 -0.010 0.000 0.647 49 A CB -1.789 17.203 19.000 -0.014 0.000 0.825 49 A HN 0.638 nan 8.150 nan 0.000 0.456 50 T N 0.033 114.565 114.554 -0.037 0.000 2.788 50 T HA -0.035 4.315 4.350 0.000 0.000 0.268 50 T C 1.759 176.411 174.700 -0.080 0.000 1.044 50 T CA 1.423 63.495 62.100 -0.047 0.000 1.139 50 T CB -0.277 68.559 68.868 -0.054 0.000 0.867 50 T HN 0.387 nan 8.240 nan 0.000 0.454 51 L N 0.659 121.799 121.223 -0.139 0.000 2.127 51 L HA 0.015 4.355 4.340 0.000 0.000 0.203 51 L C 2.614 179.445 176.870 -0.066 0.000 1.080 51 L CA 0.716 55.362 54.840 -0.324 0.000 0.768 51 L CB -0.510 41.241 42.059 -0.514 0.000 0.924 51 L HN 0.178 nan 8.230 nan 0.000 0.444 52 N N 0.751 119.461 118.700 0.017 0.000 2.069 52 N HA -0.170 4.570 4.740 0.000 0.000 0.191 52 N C 1.881 177.438 175.510 0.077 0.000 1.031 52 N CA 1.657 54.761 53.050 0.090 0.000 0.852 52 N CB -0.169 38.368 38.487 0.084 0.000 1.018 52 N HN 0.281 nan 8.380 nan 0.000 0.423 53 A N 1.653 124.499 122.820 0.042 0.000 1.940 53 A HA -0.127 4.193 4.320 0.000 0.000 0.219 53 A C 2.189 179.806 177.584 0.056 0.000 1.176 53 A CA 1.175 53.237 52.037 0.041 0.000 0.631 53 A CB -0.338 18.675 19.000 0.022 0.000 0.814 53 A HN 0.289 nan 8.150 nan 0.000 0.446 54 R N -1.772 118.769 120.500 0.069 0.000 2.193 54 R HA 0.108 4.448 4.340 0.000 0.000 0.213 54 R C 0.605 176.984 176.300 0.132 0.000 1.055 54 R CA 0.873 57.033 56.100 0.101 0.000 0.995 54 R CB 0.057 30.438 30.300 0.135 0.000 0.893 54 R HN 0.390 nan 8.270 nan 0.000 0.459 55 R N 0.519 121.115 120.500 0.161 0.000 2.745 55 R HA 0.211 4.551 4.340 0.000 0.000 0.290 55 R C -2.921 173.476 176.300 0.161 0.000 1.260 55 R CA -1.629 54.559 56.100 0.147 0.000 1.045 55 R CB 1.537 31.926 30.300 0.148 0.000 1.257 55 R HN -0.168 nan 8.270 nan 0.000 0.400 56 P HA -0.036 nan 4.420 nan 0.000 0.266 56 P C -0.353 177.064 177.300 0.194 0.000 1.186 56 P CA 0.517 63.698 63.100 0.135 0.000 0.767 56 P CB 0.471 32.231 31.700 0.100 0.000 0.820 57 N N 0.806 119.646 118.700 0.235 0.000 2.693 57 N HA -0.210 4.530 4.740 0.000 0.000 0.249 57 N C 0.134 175.985 175.510 0.569 0.000 1.119 57 N CA 1.309 54.588 53.050 0.382 0.000 0.717 57 N CB -1.544 37.168 38.487 0.375 0.000 1.071 57 N HN 0.348 nan 8.380 nan 0.000 0.555 58 S N -2.283 113.658 115.700 0.401 0.000 2.582 58 S HA 0.688 5.158 4.470 0.000 0.000 0.234 58 S C 0.345 175.162 174.600 0.361 0.000 0.961 58 S CA 0.188 58.569 58.200 0.302 0.000 0.953 58 S CB 0.582 63.946 63.200 0.273 0.000 0.800 58 S HN 0.756 nan 8.310 nan 0.000 0.471 59 A N 1.149 124.287 122.820 0.530 0.000 2.594 59 A HA 0.751 5.071 4.320 0.000 0.000 0.296 59 A C -1.023 176.751 177.584 0.316 0.000 1.061 59 A CA -1.015 51.282 52.037 0.434 0.000 0.689 59 A CB 0.790 19.906 19.000 0.193 0.000 1.280 59 A HN 0.929 nan 8.150 nan 0.000 0.406 60 I N -1.539 119.175 120.570 0.240 0.000 3.102 60 I HA 0.903 5.073 4.170 0.000 0.000 0.310 60 I C -0.317 175.850 176.117 0.084 0.000 1.246 60 I CA -0.721 60.583 61.300 0.006 0.000 0.979 60 I CB 2.438 40.241 38.000 -0.327 0.000 1.267 60 I HN 0.732 nan 8.210 nan 0.000 0.451 61 T N 0.968 115.567 114.554 0.075 0.000 2.855 61 T HA 0.850 5.200 4.350 0.000 0.000 0.281 61 T C -0.571 174.223 174.700 0.157 0.000 1.007 61 T CA -0.667 61.539 62.100 0.178 0.000 1.009 61 T CB 1.753 70.766 68.868 0.241 0.000 0.983 61 T HN 0.616 nan 8.240 nan 0.000 0.455 62 V N 2.157 122.153 119.914 0.137 0.000 2.841 62 V HA 0.590 4.710 4.120 0.000 0.000 0.310 62 V C -0.685 175.234 176.094 -0.291 0.000 1.090 62 V CA -0.985 61.319 62.300 0.006 0.000 0.930 62 V CB 1.863 33.723 31.823 0.062 0.000 1.014 62 V HN 1.005 nan 8.190 nan 0.000 0.425 63 Q N 2.281 121.837 119.800 -0.407 0.000 2.274 63 Q HA 0.845 5.185 4.340 0.000 0.000 0.260 63 Q C -0.951 174.949 176.000 -0.167 0.000 0.974 63 Q CA -0.485 54.886 55.803 -0.720 0.000 0.876 63 Q CB 2.076 30.427 28.738 -0.646 0.000 1.297 63 Q HN 1.138 nan 8.270 nan 0.000 0.446 64 A N 3.426 126.247 122.820 0.002 0.000 2.512 64 A HA 0.282 4.602 4.320 0.000 0.000 0.294 64 A C -1.440 176.208 177.584 0.107 0.000 1.054 64 A CA -0.747 51.363 52.037 0.122 0.000 0.756 64 A CB 1.198 20.262 19.000 0.106 0.000 1.293 64 A HN 0.700 nan 8.150 nan 0.000 0.395 65 D N 2.159 122.509 120.400 -0.083 0.000 2.371 65 D HA 0.300 4.940 4.640 0.000 0.000 0.256 65 D C 0.536 176.728 176.300 -0.180 0.000 1.193 65 D CA 0.116 53.853 54.000 -0.438 0.000 0.881 65 D CB 0.664 41.313 40.800 -0.251 0.000 1.143 65 D HN 0.428 nan 8.370 nan 0.000 0.473 66 L N 2.505 123.630 121.223 -0.164 0.000 2.667 66 L HA 0.097 4.437 4.340 0.000 0.000 0.232 66 L C 1.167 178.047 176.870 0.017 0.000 1.138 66 L CA -0.236 54.578 54.840 -0.043 0.000 0.921 66 L CB -0.016 42.019 42.059 -0.041 0.000 1.180 66 L HN 0.273 nan 8.230 nan 0.000 0.487 67 S N 0.851 116.547 115.700 -0.007 0.000 2.558 67 S HA -0.070 4.400 4.470 0.000 0.000 0.288 67 S C 0.726 175.381 174.600 0.092 0.000 1.318 67 S CA -0.373 57.864 58.200 0.062 0.000 1.056 67 S CB 0.349 63.588 63.200 0.066 0.000 0.853 67 S HN 0.327 nan 8.310 nan 0.000 0.505 68 N N 3.425 122.201 118.700 0.128 0.000 3.027 68 N HA 0.143 4.883 4.740 0.000 0.000 0.309 68 N C -0.527 175.053 175.510 0.118 0.000 1.222 68 N CA -0.097 53.042 53.050 0.148 0.000 1.187 68 N CB -0.817 37.763 38.487 0.154 0.000 1.458 68 N HN 0.510 nan 8.380 nan 0.000 0.535 69 V N -1.479 118.493 119.914 0.096 0.000 2.962 69 V HA 0.905 5.025 4.120 0.000 0.000 0.313 69 V C 0.044 176.175 176.094 0.062 0.000 1.099 69 V CA -1.564 60.782 62.300 0.075 0.000 0.971 69 V CB 1.269 33.133 31.823 0.068 0.000 1.028 69 V HN 0.250 nan 8.190 nan 0.000 0.430 70 A N 2.370 125.221 122.820 0.051 0.000 2.331 70 A HA 0.788 5.108 4.320 0.000 0.000 0.283 70 A C 0.506 178.109 177.584 0.032 0.000 1.142 70 A CA 0.139 52.198 52.037 0.036 0.000 0.812 70 A CB 0.212 19.231 19.000 0.030 0.000 1.074 70 A HN 1.400 nan 8.150 nan 0.000 0.497 71 T N -0.102 114.467 114.554 0.025 0.000 2.948 71 T HA 0.723 5.073 4.350 0.000 0.000 0.285 71 T C 0.187 174.898 174.700 0.020 0.000 1.019 71 T CA -0.129 61.987 62.100 0.027 0.000 1.013 71 T CB 1.513 70.398 68.868 0.028 0.000 1.117 71 T HN 1.282 nan 8.240 nan 0.000 0.533 72 A N 2.057 124.891 122.820 0.023 0.000 2.366 72 A HA 0.623 4.943 4.320 0.000 0.000 0.272 72 A C -1.805 175.786 177.584 0.013 0.000 1.135 72 A CA -1.113 50.934 52.037 0.017 0.000 0.804 72 A CB -1.107 17.905 19.000 0.020 0.000 1.064 72 A HN 0.754 nan 8.150 nan 0.000 0.499 81 A N 1.379 124.199 122.820 -0.001 0.000 2.486 81 A HA 0.891 5.211 4.320 0.000 0.000 0.289 81 A C -3.133 174.452 177.584 0.001 0.000 1.176 81 A CA -1.597 50.441 52.037 0.002 0.000 0.757 81 A CB -0.066 18.935 19.000 0.002 0.000 1.337 81 A HN 0.318 nan 8.150 nan 0.000 0.423 82 P HA 0.313 nan 4.420 nan 0.000 0.269 82 P C -0.809 176.492 177.300 0.001 0.000 1.209 82 P CA -0.108 62.996 63.100 0.006 0.000 0.776 82 P CB 0.491 32.199 31.700 0.012 0.000 0.876 83 V N 2.919 122.833 119.914 -0.001 0.000 2.406 83 V HA 0.177 4.297 4.120 0.000 0.000 0.272 83 V C 1.000 177.088 176.094 -0.010 0.000 1.043 83 V CA -0.351 61.941 62.300 -0.014 0.000 0.915 83 V CB 0.474 32.285 31.823 -0.021 0.000 0.988 83 V HN 0.734 nan 8.190 nan 0.000 0.466 84 T N 2.799 117.342 114.554 -0.018 0.000 2.856 84 T HA 0.183 4.533 4.350 0.000 0.000 0.306 84 T C 1.088 175.773 174.700 -0.026 0.000 1.062 84 T CA -0.357 61.738 62.100 -0.010 0.000 1.083 84 T CB 0.888 69.751 68.868 -0.008 0.000 0.984 84 T HN 0.382 nan 8.240 nan 0.000 0.542 85 L N 1.814 123.049 121.223 0.019 0.000 2.012 85 L HA 0.034 4.374 4.340 0.000 0.000 0.210 85 L C 2.108 178.951 176.870 -0.045 0.000 1.073 85 L CA 1.829 56.701 54.840 0.054 0.000 0.748 85 L CB -1.621 40.564 42.059 0.209 0.000 0.891 85 L HN 0.821 nan 8.230 nan 0.000 0.431 86 F N 0.498 120.159 119.950 -0.483 0.000 2.063 86 F HA -0.302 4.225 4.527 0.000 0.000 0.298 86 F C 2.339 177.930 175.800 -0.349 0.000 1.109 86 F CA 2.456 59.952 58.000 -0.840 0.000 1.212 86 F CB -1.174 37.084 39.000 -1.237 0.000 0.973 86 F HN 0.161 nan 8.300 nan 0.000 0.480 87 T N 1.235 115.487 114.554 -0.503 0.000 2.684 87 T HA -0.217 4.133 4.350 0.000 0.000 0.267 87 T C 2.038 176.548 174.700 -0.317 0.000 1.036 87 T CA 1.940 63.769 62.100 -0.452 0.000 1.148 87 T CB -0.313 68.426 68.868 -0.215 0.000 0.863 87 T HN 0.314 nan 8.240 nan 0.000 0.436 88 R N 0.179 120.565 120.500 -0.191 0.000 2.096 88 R HA -0.025 4.315 4.340 0.000 0.000 0.235 88 R C 2.757 178.986 176.300 -0.117 0.000 1.127 88 R CA 1.244 57.274 56.100 -0.116 0.000 0.968 88 R CB -0.863 29.401 30.300 -0.060 0.000 0.861 88 R HN 0.397 nan 8.270 nan 0.000 0.440 89 C N 0.383 119.603 119.300 -0.133 0.000 2.446 89 C HA -0.032 4.428 4.460 0.000 0.000 0.277 89 C C 2.992 177.908 174.990 -0.125 0.000 1.275 89 C CA 0.789 59.759 59.018 -0.079 0.000 1.727 89 C CB -0.919 26.850 27.740 0.048 0.000 2.010 89 C HN 0.588 nan 8.230 nan 0.000 0.486 90 A N 0.624 123.255 122.820 -0.314 0.000 1.898 90 A HA -0.188 4.132 4.320 0.000 0.000 0.216 90 A C 2.005 179.502 177.584 -0.145 0.000 1.181 90 A CA 1.555 53.414 52.037 -0.297 0.000 0.620 90 A CB -0.573 18.078 19.000 -0.581 0.000 0.819 90 A HN 0.711 nan 8.150 nan 0.000 0.442 91 E N -0.157 119.956 120.200 -0.143 0.000 2.153 91 E HA -0.151 4.199 4.350 0.000 0.000 0.194 91 E C 1.899 178.496 176.600 -0.005 0.000 0.988 91 E CA 0.865 57.225 56.400 -0.066 0.000 0.811 91 E CB -0.270 29.388 29.700 -0.071 0.000 0.746 91 E HN 0.616 nan 8.360 nan 0.000 0.466 92 L N 0.396 121.618 121.223 -0.001 0.000 1.994 92 L HA -0.186 4.154 4.340 0.000 0.000 0.208 92 L C 2.491 179.428 176.870 0.112 0.000 1.071 92 L CA 1.009 55.878 54.840 0.048 0.000 0.745 92 L CB -0.405 41.667 42.059 0.021 0.000 0.892 92 L HN 0.077 nan 8.230 nan 0.000 0.431 93 V N 0.017 120.011 119.914 0.134 0.000 2.343 93 V HA -0.281 3.839 4.120 0.000 0.000 0.247 93 V C 2.746 179.012 176.094 0.287 0.000 1.051 93 V CA 1.687 64.131 62.300 0.241 0.000 1.036 93 V CB -0.948 31.031 31.823 0.259 0.000 0.654 93 V HN 0.496 nan 8.190 nan 0.000 0.451 94 A N 0.258 123.178 122.820 0.168 0.000 1.917 94 A HA -0.215 4.105 4.320 0.000 0.000 0.219 94 A C 2.468 180.159 177.584 0.178 0.000 1.182 94 A CA 2.313 54.442 52.037 0.153 0.000 0.633 94 A CB -0.905 18.117 19.000 0.036 0.000 0.819 94 A HN 0.616 nan 8.150 nan 0.000 0.448 95 A N -1.036 121.861 122.820 0.127 0.000 1.948 95 A HA -0.247 4.073 4.320 0.000 0.000 0.220 95 A C 2.314 179.979 177.584 0.135 0.000 1.177 95 A CA 1.932 54.029 52.037 0.099 0.000 0.636 95 A CB -1.326 17.714 19.000 0.067 0.000 0.815 95 A HN 0.643 nan 8.150 nan 0.000 0.449 96 C N -2.612 116.810 119.300 0.204 0.000 2.466 96 C HA -0.018 4.442 4.460 0.000 0.000 0.278 96 C C 2.486 177.577 174.990 0.168 0.000 1.288 96 C CA 0.812 59.972 59.018 0.237 0.000 1.722 96 C CB -1.586 26.276 27.740 0.203 0.000 2.017 96 C HN 0.711 nan 8.230 nan 0.000 0.488 97 Y N 1.290 121.683 120.300 0.155 0.000 2.220 97 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 97 Y C 2.810 178.761 175.900 0.086 0.000 1.129 97 Y CA 1.919 60.090 58.100 0.120 0.000 1.161 97 Y CB -1.156 37.347 38.460 0.072 0.000 0.997 97 Y HN 0.234 nan 8.280 nan 0.000 0.522 98 T N -1.462 113.218 114.554 0.209 0.000 2.699 98 T HA -0.303 4.047 4.350 0.000 0.000 0.268 98 T C 1.520 176.239 174.700 0.032 0.000 1.036 98 T CA 2.283 64.442 62.100 0.099 0.000 1.147 98 T CB -0.427 68.483 68.868 0.070 0.000 0.862 98 T HN 0.536 nan 8.240 nan 0.000 0.446 99 H N -1.850 117.160 119.070 -0.099 0.000 2.516 99 H HA 0.133 4.689 4.556 0.000 0.000 0.284 99 H C 1.094 176.215 175.328 -0.345 0.000 0.999 99 H CA 0.520 56.369 56.048 -0.330 0.000 1.303 99 H CB 0.370 29.758 29.762 -0.624 0.000 1.452 99 H HN 0.282 nan 8.280 nan 0.000 0.530 100 W N 0.027 121.382 121.300 0.092 0.000 2.518 100 W HA 0.388 5.048 4.660 0.000 0.000 0.352 100 W C 0.955 177.454 176.519 -0.033 0.000 0.952 100 W CA 0.520 57.879 57.345 0.023 0.000 1.624 100 W CB 0.283 29.784 29.460 0.068 0.000 1.135 100 W HN 0.431 nan 8.180 nan 0.000 0.540 101 G N 2.868 111.764 108.800 0.160 0.000 2.233 101 G HA2 -0.323 3.637 3.960 0.000 0.000 0.270 101 G HA3 -0.323 3.637 3.960 0.000 0.000 0.270 101 G C 0.323 175.220 174.900 -0.004 0.000 1.011 101 G CA 1.158 46.337 45.100 0.132 0.000 0.762 101 G HN 0.393 nan 8.290 nan 0.000 0.511 102 R N -2.834 117.469 120.500 -0.329 0.000 2.752 102 R HA 0.664 5.004 4.340 0.000 0.000 0.277 102 R C -1.635 174.215 176.300 -0.750 0.000 1.024 102 R CA -0.472 55.208 56.100 -0.700 0.000 0.866 102 R CB 0.758 30.939 30.300 -0.200 0.000 1.278 102 R HN 0.732 nan 8.270 nan 0.000 0.473 103 C N 1.372 120.336 119.300 -0.561 0.000 2.887 103 C HA 0.371 4.831 4.460 0.000 0.000 0.379 103 C C -0.675 174.363 174.990 0.080 0.000 1.064 103 C CA -0.317 58.611 59.018 -0.150 0.000 1.282 103 C CB 0.611 28.310 27.740 -0.068 0.000 1.749 103 C HN 1.030 nan 8.230 nan 0.000 0.489 104 D N 2.093 122.618 120.400 0.209 0.000 2.423 104 D HA 0.235 4.875 4.640 0.000 0.000 0.212 104 D C 0.078 176.706 176.300 0.546 0.000 1.060 104 D CA 0.459 54.629 54.000 0.283 0.000 0.872 104 D CB 0.669 41.497 40.800 0.047 0.000 1.012 104 D HN 0.352 nan 8.370 nan 0.000 0.503 105 V N 1.338 121.510 119.914 0.430 0.000 2.735 105 V HA 0.510 4.630 4.120 0.000 0.000 0.310 105 V C -1.391 174.793 176.094 0.150 0.000 1.061 105 V CA -0.972 61.450 62.300 0.203 0.000 0.913 105 V CB 2.538 34.304 31.823 -0.094 0.000 1.005 105 V HN -0.019 nan 8.190 nan 0.000 0.428 106 L N 5.797 126.949 121.223 -0.118 0.000 2.406 106 L HA 0.759 5.099 4.340 0.000 0.000 0.272 106 L C -1.068 175.708 176.870 -0.156 0.000 0.980 106 L CA -0.131 54.609 54.840 -0.167 0.000 0.831 106 L CB 2.064 43.860 42.059 -0.438 0.000 1.253 106 L HN 0.400 nan 8.230 nan 0.000 0.406 107 V N 4.859 124.726 119.914 -0.079 0.000 2.357 107 V HA 0.482 4.602 4.120 0.000 0.000 0.284 107 V C -0.237 175.838 176.094 -0.032 0.000 1.018 107 V CA -0.651 61.613 62.300 -0.060 0.000 0.841 107 V CB 1.279 33.077 31.823 -0.041 0.000 0.991 107 V HN 0.724 nan 8.190 nan 0.000 0.437 108 N N 3.992 122.669 118.700 -0.039 0.000 2.602 108 N HA 0.153 4.893 4.740 0.000 0.000 0.238 108 N C 0.657 176.170 175.510 0.006 0.000 1.084 108 N CA 0.095 53.135 53.050 -0.018 0.000 0.952 108 N CB 0.971 39.442 38.487 -0.027 0.000 1.244 108 N HN 0.812 nan 8.380 nan 0.000 0.512 109 N N 1.274 119.993 118.700 0.031 0.000 2.516 109 N HA 0.084 4.824 4.740 0.000 0.000 0.197 109 N C 0.243 175.798 175.510 0.076 0.000 1.064 109 N CA -0.169 52.910 53.050 0.048 0.000 0.866 109 N CB 0.273 38.791 38.487 0.053 0.000 1.255 109 N HN 0.364 nan 8.380 nan 0.000 0.447 110 A N 0.358 123.241 122.820 0.104 0.000 2.565 110 A HA 0.400 4.720 4.320 0.000 0.000 0.237 110 A C 0.028 177.685 177.584 0.121 0.000 1.053 110 A CA 0.610 52.733 52.037 0.144 0.000 0.755 110 A CB -0.160 18.955 19.000 0.192 0.000 0.980 110 A HN 0.372 nan 8.150 nan 0.000 0.506 111 S N 1.323 117.111 115.700 0.147 0.000 2.582 111 S HA 0.479 4.949 4.470 0.000 0.000 0.296 111 S C -0.431 174.287 174.600 0.196 0.000 1.118 111 S CA -0.040 58.253 58.200 0.155 0.000 0.947 111 S CB 0.370 63.662 63.200 0.153 0.000 1.131 111 S HN 1.965 nan 8.310 nan 0.000 0.453 112 S N 3.409 119.221 115.700 0.186 0.000 2.601 112 S HA 0.815 5.285 4.470 0.000 0.000 0.271 112 S C -0.608 174.091 174.600 0.165 0.000 1.305 112 S CA -0.550 57.765 58.200 0.192 0.000 1.022 112 S CB 0.902 64.224 63.200 0.204 0.000 0.940 112 S HN 1.414 nan 8.310 nan 0.000 0.525 113 F N 3.026 122.929 119.950 -0.079 0.000 2.991 113 F HA 0.551 5.078 4.527 0.000 0.000 0.355 113 F C -1.849 173.959 175.800 0.013 0.000 1.262 113 F CA -0.675 57.229 58.000 -0.161 0.000 1.127 113 F CB 0.628 39.503 39.000 -0.208 0.000 1.447 113 F HN 0.832 nan 8.300 nan 0.000 0.584 114 Y N 3.209 123.287 120.300 -0.370 0.000 2.677 114 Y HA 0.763 5.313 4.550 0.000 0.000 0.334 114 Y C -3.286 172.130 175.900 -0.806 0.000 1.196 114 Y CA -3.298 54.508 58.100 -0.490 0.000 1.059 114 Y CB 0.299 38.624 38.460 -0.225 0.000 1.315 114 Y HN 0.234 nan 8.280 nan 0.000 0.455 115 P HA 0.212 nan 4.420 nan 0.000 0.268 115 P C -0.303 176.795 177.300 -0.337 0.000 1.205 115 P CA 0.037 62.589 63.100 -0.912 0.000 0.771 115 P CB 0.654 31.988 31.700 -0.609 0.000 0.858 116 T N -0.262 114.125 114.554 -0.278 0.000 3.317 116 T HA 0.437 4.787 4.350 0.000 0.000 0.361 116 T C -2.746 171.909 174.700 -0.075 0.000 1.499 116 T CA -2.232 59.804 62.100 -0.105 0.000 1.529 116 T CB -0.188 68.646 68.868 -0.056 0.000 0.997 116 T HN 0.077 nan 8.240 nan 0.000 0.624 117 P HA 0.325 nan 4.420 nan 0.000 0.272 117 P C 0.725 178.017 177.300 -0.012 0.000 1.223 117 P CA -0.662 62.415 63.100 -0.039 0.000 0.784 117 P CB 0.940 32.617 31.700 -0.039 0.000 0.923 118 L N 0.479 121.702 121.223 0.001 0.000 2.270 118 L HA 0.114 4.454 4.340 0.000 0.000 0.210 118 L C 0.844 177.718 176.870 0.006 0.000 1.104 118 L CA 0.770 55.615 54.840 0.008 0.000 0.804 118 L CB -0.332 41.736 42.059 0.014 0.000 0.937 118 L HN 0.265 nan 8.230 nan 0.000 0.450 119 L N -1.617 119.609 121.223 0.004 0.000 2.319 119 L HA 0.409 4.749 4.340 0.000 0.000 0.267 119 L C 0.788 177.658 176.870 0.001 0.000 1.011 119 L CA -0.785 54.057 54.840 0.004 0.000 0.818 119 L CB 2.164 44.227 42.059 0.007 0.000 1.316 119 L HN -0.088 nan 8.230 nan 0.000 0.432 120 R N 0.490 120.991 120.500 0.002 0.000 1.991 120 R HA 0.131 4.471 4.340 0.000 0.000 0.205 120 R C 0.818 177.119 176.300 0.002 0.000 1.356 120 R CA 0.745 56.845 56.100 0.000 0.000 1.066 120 R CB -0.128 30.172 30.300 0.001 0.000 0.854 120 R HN 0.592 nan 8.270 nan 0.000 0.487 121 N N -0.302 118.400 118.700 0.004 0.000 2.516 121 N HA 0.039 4.779 4.740 0.000 0.000 0.197 121 N C -0.460 175.054 175.510 0.007 0.000 1.064 121 N CA 0.618 53.671 53.050 0.005 0.000 0.866 121 N CB 0.451 38.941 38.487 0.005 0.000 1.255 121 N HN 0.157 nan 8.380 nan 0.000 0.447 132 D N 0.067 120.467 120.400 -0.001 0.000 3.078 132 D HA 0.255 4.895 4.640 0.000 0.000 0.363 132 D C 1.154 177.458 176.300 0.007 0.000 1.391 132 D CA -0.316 53.684 54.000 0.000 0.000 0.754 132 D CB 0.434 41.230 40.800 -0.006 0.000 1.238 132 D HN 0.529 nan 8.370 nan 0.000 0.500 133 R N 0.665 121.171 120.500 0.010 0.000 2.075 133 R HA 0.084 4.424 4.340 0.000 0.000 0.226 133 R C 1.381 177.694 176.300 0.021 0.000 1.114 133 R CA 1.215 57.324 56.100 0.015 0.000 0.972 133 R CB -0.461 29.847 30.300 0.014 0.000 0.869 133 R HN 0.113 nan 8.270 nan 0.000 0.437 134 E N 0.788 120.999 120.200 0.018 0.000 2.085 134 E HA -0.124 4.226 4.350 0.000 0.000 0.194 134 E C 2.057 178.673 176.600 0.027 0.000 0.994 134 E CA 1.708 58.122 56.400 0.023 0.000 0.801 134 E CB -0.251 29.460 29.700 0.019 0.000 0.743 134 E HN 0.536 nan 8.360 nan 0.000 0.453 135 A N 0.455 123.284 122.820 0.016 0.000 1.978 135 A HA -0.239 4.081 4.320 0.000 0.000 0.220 135 A C 2.078 179.684 177.584 0.036 0.000 1.170 135 A CA 1.608 53.653 52.037 0.012 0.000 0.636 135 A CB -0.405 18.590 19.000 -0.009 0.000 0.810 135 A HN 0.213 nan 8.150 nan 0.000 0.448 136 M N -0.673 118.949 119.600 0.037 0.000 2.156 136 M HA -0.036 4.444 4.480 0.000 0.000 0.264 136 M C 1.608 177.950 176.300 0.069 0.000 1.067 136 M CA 1.642 56.972 55.300 0.050 0.000 1.131 136 M CB -0.396 32.227 32.600 0.038 0.000 1.368 136 M HN 0.285 nan 8.290 nan 0.000 0.416 137 E N -0.525 119.711 120.200 0.061 0.000 2.152 137 E HA -0.079 4.271 4.350 0.000 0.000 0.192 137 E C 2.076 178.729 176.600 0.088 0.000 0.983 137 E CA 1.786 58.227 56.400 0.068 0.000 0.818 137 E CB -0.725 29.006 29.700 0.052 0.000 0.758 137 E HN 0.739 nan 8.360 nan 0.000 0.467 138 T N -1.961 112.646 114.554 0.088 0.000 3.009 138 T HA 0.239 4.589 4.350 0.000 0.000 0.258 138 T C 2.084 176.875 174.700 0.152 0.000 1.063 138 T CA 0.749 62.911 62.100 0.105 0.000 1.139 138 T CB -0.065 68.852 68.868 0.082 0.000 0.890 138 T HN 0.082 nan 8.240 nan 0.000 0.471 139 A N 2.067 124.989 122.820 0.169 0.000 1.883 139 A HA -0.079 4.241 4.320 0.000 0.000 0.217 139 A C 2.587 180.282 177.584 0.184 0.000 1.186 139 A CA 2.322 54.516 52.037 0.261 0.000 0.624 139 A CB -1.637 17.519 19.000 0.260 0.000 0.822 139 A HN 0.518 nan 8.150 nan 0.000 0.444 140 T N 0.216 114.872 114.554 0.170 0.000 2.708 140 T HA -0.043 4.307 4.350 0.000 0.000 0.266 140 T C 2.219 177.079 174.700 0.267 0.000 1.037 140 T CA 1.793 64.033 62.100 0.233 0.000 1.146 140 T CB -0.482 68.514 68.868 0.214 0.000 0.865 140 T HN 0.612 nan 8.240 nan 0.000 0.435 141 A N 1.185 124.121 122.820 0.192 0.000 1.930 141 A HA -0.108 4.212 4.320 0.000 0.000 0.217 141 A C 2.084 179.770 177.584 0.171 0.000 1.175 141 A CA 2.027 54.169 52.037 0.174 0.000 0.627 141 A CB -0.655 18.423 19.000 0.129 0.000 0.815 141 A HN 0.541 nan 8.150 nan 0.000 0.443 142 D N -0.429 120.071 120.400 0.166 0.000 2.120 142 D HA -0.044 4.596 4.640 0.000 0.000 0.202 142 D C 1.857 178.223 176.300 0.109 0.000 0.972 142 D CA 1.056 55.153 54.000 0.162 0.000 0.837 142 D CB -0.157 40.785 40.800 0.238 0.000 0.989 142 D HN 0.376 nan 8.370 nan 0.000 0.469 143 L N -0.716 120.528 121.223 0.035 0.000 2.005 143 L HA -0.071 4.269 4.340 0.000 0.000 0.207 143 L C 2.302 179.111 176.870 -0.102 0.000 1.072 143 L CA 0.796 55.568 54.840 -0.115 0.000 0.744 143 L CB -0.550 41.336 42.059 -0.288 0.000 0.895 143 L HN 0.050 nan 8.230 nan 0.000 0.433 144 F N 0.428 120.385 119.950 0.011 0.000 2.171 144 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 144 F C 2.422 178.225 175.800 0.006 0.000 1.090 144 F CA 1.304 59.301 58.000 -0.005 0.000 1.293 144 F CB -1.157 37.837 39.000 -0.009 0.000 1.013 144 F HN 0.014 nan 8.300 nan 0.000 0.486 145 G N -0.572 108.355 108.800 0.212 0.000 2.433 145 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 145 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 145 G C 1.808 176.774 174.900 0.111 0.000 1.186 145 G CA 1.243 46.435 45.100 0.153 0.000 0.779 145 G HN 0.441 nan 8.290 nan 0.000 0.543 146 S N 0.514 116.269 115.700 0.091 0.000 2.377 146 S HA -0.028 4.442 4.470 0.000 0.000 0.223 146 S C 2.008 176.644 174.600 0.060 0.000 1.030 146 S CA 1.097 59.342 58.200 0.075 0.000 0.970 146 S CB -0.285 62.971 63.200 0.095 0.000 0.830 146 S HN 0.304 nan 8.310 nan 0.000 0.473 147 N N 1.428 120.155 118.700 0.045 0.000 2.416 147 N HA 0.278 5.018 4.740 0.000 0.000 0.177 147 N C 1.304 176.820 175.510 0.009 0.000 1.036 147 N CA 1.167 54.222 53.050 0.008 0.000 0.901 147 N CB 0.249 38.699 38.487 -0.061 0.000 0.976 147 N HN 0.640 nan 8.380 nan 0.000 0.444 148 A N -0.371 122.479 122.820 0.050 0.000 1.690 148 A HA 0.192 4.512 4.320 0.000 0.000 0.213 148 A C 1.465 179.066 177.584 0.028 0.000 1.785 148 A CA -0.108 51.959 52.037 0.050 0.000 1.230 148 A CB 0.045 19.115 19.000 0.117 0.000 1.175 148 A HN -0.027 nan 8.150 nan 0.000 0.468 149 I N 1.424 122.018 120.570 0.039 0.000 2.286 149 I HA -0.035 4.135 4.170 0.000 0.000 0.245 149 I C 2.819 178.929 176.117 -0.011 0.000 1.104 149 I CA 1.505 62.771 61.300 -0.057 0.000 1.397 149 I CB -1.681 36.312 38.000 -0.012 0.000 1.072 149 I HN 0.351 nan 8.210 nan 0.000 0.417 150 A N 1.652 124.536 122.820 0.107 0.000 1.877 150 A HA -0.095 4.226 4.320 0.000 0.000 0.216 150 A C 0.306 177.957 177.584 0.112 0.000 1.186 150 A CA 1.572 53.706 52.037 0.161 0.000 0.620 150 A CB -2.010 17.049 19.000 0.099 0.000 0.822 150 A HN 0.270 nan 8.150 nan 0.000 0.443 151 P HA -0.229 nan 4.420 nan 0.000 0.215 151 P C 1.528 178.859 177.300 0.052 0.000 1.157 151 P CA 1.528 64.650 63.100 0.037 0.000 0.874 151 P CB -0.240 31.472 31.700 0.020 0.000 0.790 152 Y N -0.563 119.673 120.300 -0.107 0.000 2.114 152 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 152 Y C 1.976 177.863 175.900 -0.021 0.000 1.165 152 Y CA 1.700 59.708 58.100 -0.153 0.000 1.148 152 Y CB -1.123 37.129 38.460 -0.347 0.000 0.972 152 Y HN -0.168 nan 8.280 nan 0.000 0.504 153 F N -0.404 119.562 119.950 0.027 0.000 2.206 153 F HA -0.108 4.419 4.527 0.000 0.000 0.298 153 F C 2.234 178.068 175.800 0.057 0.000 1.090 153 F CA 0.960 58.989 58.000 0.047 0.000 1.323 153 F CB -1.073 38.121 39.000 0.323 0.000 1.028 153 F HN 0.067 nan 8.300 nan 0.000 0.492 154 L N -0.233 121.120 121.223 0.217 0.000 1.970 154 L HA -0.266 4.074 4.340 0.000 0.000 0.212 154 L C 2.462 179.407 176.870 0.124 0.000 1.071 154 L CA 1.421 56.344 54.840 0.138 0.000 0.751 154 L CB -0.765 41.335 42.059 0.069 0.000 0.889 154 L HN 0.068 nan 8.230 nan 0.000 0.432 155 I N -0.180 120.408 120.570 0.030 0.000 2.248 155 I HA -0.358 3.812 4.170 0.000 0.000 0.248 155 I C 2.662 178.820 176.117 0.068 0.000 1.107 155 I CA 1.488 62.786 61.300 -0.003 0.000 1.373 155 I CB -0.420 37.540 38.000 -0.066 0.000 1.055 155 I HN 0.307 nan 8.210 nan 0.000 0.418 156 K N 1.272 121.671 120.400 -0.003 0.000 2.063 156 K HA -0.200 4.120 4.320 0.000 0.000 0.208 156 K C 2.164 178.964 176.600 0.333 0.000 1.048 156 K CA 1.708 58.064 56.287 0.114 0.000 0.928 156 K CB -0.107 32.420 32.500 0.046 0.000 0.713 156 K HN 0.314 nan 8.250 nan 0.000 0.442 157 A N 0.090 123.087 122.820 0.294 0.000 1.897 157 A HA -0.083 4.237 4.320 0.000 0.000 0.215 157 A C 2.005 179.735 177.584 0.244 0.000 1.181 157 A CA 1.027 53.208 52.037 0.241 0.000 0.620 157 A CB -0.737 18.337 19.000 0.123 0.000 0.821 157 A HN 0.485 nan 8.150 nan 0.000 0.443 158 F N 1.045 121.058 119.950 0.106 0.000 2.134 158 F HA -0.087 4.440 4.527 0.000 0.000 0.299 158 F C 2.455 178.275 175.800 0.034 0.000 1.097 158 F CA 1.297 59.361 58.000 0.107 0.000 1.264 158 F CB -0.204 38.849 39.000 0.088 0.000 1.001 158 F HN 0.244 nan 8.300 nan 0.000 0.479 159 A N -0.684 122.289 122.820 0.255 0.000 1.897 159 A HA -0.164 4.156 4.320 0.000 0.000 0.215 159 A C 2.141 179.654 177.584 -0.119 0.000 1.181 159 A CA 1.534 53.591 52.037 0.033 0.000 0.620 159 A CB -1.181 17.805 19.000 -0.023 0.000 0.821 159 A HN 0.551 nan 8.150 nan 0.000 0.443 160 H N -0.473 118.591 119.070 -0.010 0.000 2.387 160 H HA -0.041 4.516 4.556 0.000 0.000 0.299 160 H C 2.172 177.429 175.328 -0.119 0.000 1.090 160 H CA 1.540 57.561 56.048 -0.045 0.000 1.332 160 H CB 0.023 29.783 29.762 -0.004 0.000 1.386 160 H HN 0.275 nan 8.280 nan 0.000 0.516 161 R N 0.533 120.984 120.500 -0.082 0.000 2.115 161 R HA -0.047 4.293 4.340 0.000 0.000 0.226 161 R C 2.472 178.645 176.300 -0.211 0.000 1.100 161 R CA 0.406 56.334 56.100 -0.287 0.000 0.980 161 R CB -0.704 29.204 30.300 -0.652 0.000 0.875 161 R HN 0.175 nan 8.270 nan 0.000 0.445 162 V N 1.172 120.953 119.914 -0.222 0.000 2.307 162 V HA -0.191 3.929 4.120 0.000 0.000 0.245 162 V C 2.559 178.556 176.094 -0.163 0.000 1.045 162 V CA 1.854 63.997 62.300 -0.261 0.000 1.024 162 V CB -0.969 30.505 31.823 -0.582 0.000 0.651 162 V HN 0.274 nan 8.190 nan 0.000 0.449 163 A N 0.680 123.407 122.820 -0.155 0.000 1.940 163 A HA -0.136 4.184 4.320 0.000 0.000 0.219 163 A C 2.292 179.840 177.584 -0.060 0.000 1.176 163 A CA 2.023 53.996 52.037 -0.107 0.000 0.631 163 A CB -1.089 17.836 19.000 -0.124 0.000 0.814 163 A HN 0.578 nan 8.150 nan 0.000 0.446 164 G N -1.552 107.215 108.800 -0.055 0.000 2.813 164 G HA2 0.218 4.178 3.960 0.000 0.000 0.209 164 G HA3 0.218 4.178 3.960 0.000 0.000 0.209 164 G C 0.537 175.427 174.900 -0.017 0.000 1.150 164 G CA 0.822 45.902 45.100 -0.033 0.000 0.785 164 G HN 0.393 nan 8.290 nan 0.000 0.535 165 T N 3.088 117.637 114.554 -0.008 0.000 2.749 165 T HA 0.394 4.744 4.350 0.000 0.000 0.295 165 T C -2.494 172.218 174.700 0.021 0.000 0.936 165 T CA -1.030 61.102 62.100 0.055 0.000 1.060 165 T CB 1.797 70.738 68.868 0.123 0.000 0.904 165 T HN -0.094 nan 8.240 nan 0.000 0.500 166 P HA 0.092 nan 4.420 nan 0.000 0.262 166 P C 0.643 177.855 177.300 -0.148 0.000 1.182 166 P CA -0.068 62.963 63.100 -0.114 0.000 0.761 166 P CB 0.358 31.915 31.700 -0.239 0.000 0.795 167 A N 4.969 127.731 122.820 -0.096 0.000 2.054 167 A HA -0.272 4.048 4.320 0.000 0.000 0.223 167 A C 1.525 179.062 177.584 -0.078 0.000 1.169 167 A CA 1.964 53.970 52.037 -0.052 0.000 0.655 167 A CB -0.965 18.016 19.000 -0.032 0.000 0.812 167 A HN 0.667 nan 8.150 nan 0.000 0.462 168 K N -1.183 119.091 120.400 -0.209 0.000 2.551 168 K HA 0.027 4.347 4.320 0.000 0.000 0.192 168 K C 0.428 176.926 176.600 -0.170 0.000 1.027 168 K CA 1.063 57.221 56.287 -0.216 0.000 1.059 168 K CB -0.062 32.291 32.500 -0.245 0.000 0.831 168 K HN 0.596 nan 8.250 nan 0.000 0.508 169 H N -0.066 119.033 119.070 0.047 0.000 3.230 169 H HA 0.274 4.830 4.556 0.000 0.000 0.259 169 H C -0.256 175.116 175.328 0.073 0.000 1.195 169 H CA -0.561 55.519 56.048 0.052 0.000 1.112 169 H CB 0.340 30.137 29.762 0.058 0.000 1.638 169 H HN 0.027 nan 8.280 nan 0.000 0.624 170 R N 0.869 121.463 120.500 0.156 0.000 2.531 170 R HA 0.379 4.719 4.340 0.000 0.000 0.273 170 R C 0.920 177.282 176.300 0.103 0.000 1.070 170 R CA -0.072 56.152 56.100 0.206 0.000 1.112 170 R CB 0.918 31.360 30.300 0.236 0.000 1.049 170 R HN 0.216 nan 8.270 nan 0.000 0.508 171 G N -0.505 108.271 108.800 -0.040 0.000 2.653 171 G HA2 0.072 4.032 3.960 0.000 0.000 0.265 171 G HA3 0.072 4.032 3.960 0.000 0.000 0.265 171 G C 0.597 175.337 174.900 -0.268 0.000 1.237 171 G CA -0.136 44.752 45.100 -0.353 0.000 0.946 171 G HN 0.681 nan 8.290 nan 0.000 0.522 172 T N -3.300 111.110 114.554 -0.241 0.000 3.043 172 T HA 0.202 4.552 4.350 0.000 0.000 0.272 172 T C 0.551 175.206 174.700 -0.076 0.000 0.990 172 T CA -0.212 61.835 62.100 -0.089 0.000 0.897 172 T CB 0.285 69.120 68.868 -0.056 0.000 1.111 172 T HN 0.373 nan 8.240 nan 0.000 0.529 173 N N 0.738 119.337 118.700 -0.169 0.000 2.687 173 N HA 0.249 4.989 4.740 0.000 0.000 0.275 173 N C -1.783 173.718 175.510 -0.015 0.000 1.789 173 N CA -0.614 52.404 53.050 -0.053 0.000 0.806 173 N CB -0.005 38.463 38.487 -0.031 0.000 1.256 173 N HN 0.245 nan 8.380 nan 0.000 0.500 174 Y N 0.421 120.796 120.300 0.124 0.000 2.496 174 Y HA 0.336 4.886 4.550 0.000 0.000 0.334 174 Y C 0.973 176.982 175.900 0.181 0.000 1.080 174 Y CA 0.222 58.450 58.100 0.213 0.000 1.355 174 Y CB 0.875 39.472 38.460 0.228 0.000 1.193 174 Y HN 0.121 nan 8.280 nan 0.000 0.523 175 S N 4.525 120.431 115.700 0.344 0.000 2.540 175 S HA 0.758 5.228 4.470 0.000 0.000 0.275 175 S C -1.256 173.324 174.600 -0.033 0.000 1.123 175 S CA -0.652 57.618 58.200 0.117 0.000 0.907 175 S CB 0.610 63.845 63.200 0.057 0.000 1.081 175 S HN 0.527 nan 8.310 nan 0.000 0.476 176 I N 4.745 125.248 120.570 -0.112 0.000 2.499 176 I HA 0.495 4.665 4.170 0.000 0.000 0.288 176 I C -1.006 175.031 176.117 -0.132 0.000 1.048 176 I CA -0.738 60.428 61.300 -0.223 0.000 1.062 176 I CB 1.780 39.593 38.000 -0.312 0.000 1.238 176 I HN 0.489 nan 8.210 nan 0.000 0.426 177 I N 5.392 125.890 120.570 -0.120 0.000 2.433 177 I HA 0.378 4.548 4.170 0.000 0.000 0.292 177 I C -0.613 175.465 176.117 -0.064 0.000 1.001 177 I CA -0.635 60.621 61.300 -0.073 0.000 1.119 177 I CB 1.813 39.779 38.000 -0.056 0.000 1.289 177 I HN 0.500 nan 8.210 nan 0.000 0.438 178 N N 6.902 125.574 118.700 -0.047 0.000 2.417 178 N HA 0.397 5.137 4.740 0.000 0.000 0.274 178 N C -0.555 174.941 175.510 -0.022 0.000 0.987 178 N CA -0.627 52.401 53.050 -0.036 0.000 0.912 178 N CB 1.990 40.455 38.487 -0.036 0.000 1.177 178 N HN 0.364 nan 8.380 nan 0.000 0.490 179 M N 2.711 122.303 119.600 -0.013 0.000 2.135 179 M HA 0.187 4.667 4.480 0.000 0.000 0.345 179 M C 0.701 176.996 176.300 -0.009 0.000 1.340 179 M CA -0.547 54.751 55.300 -0.004 0.000 1.162 179 M CB -0.148 32.456 32.600 0.007 0.000 1.570 179 M HN 0.298 nan 8.290 nan 0.000 0.454 180 V N -0.044 119.860 119.914 -0.016 0.000 4.251 180 V HA 0.697 4.817 4.120 0.000 0.000 0.277 180 V C -0.322 175.763 176.094 -0.015 0.000 1.292 180 V CA -0.560 61.722 62.300 -0.030 0.000 0.841 180 V CB 1.456 33.258 31.823 -0.036 0.000 1.273 180 V HN 0.687 nan 8.190 nan 0.000 0.441 181 D N -1.311 119.076 120.400 -0.020 0.000 2.736 181 D HA 0.609 5.249 4.640 0.000 0.000 0.243 181 D C 0.487 176.785 176.300 -0.005 0.000 1.304 181 D CA 0.114 54.118 54.000 0.006 0.000 0.934 181 D CB 1.948 42.773 40.800 0.043 0.000 1.382 181 D HN 0.842 nan 8.370 nan 0.000 0.571 182 A N 3.811 126.630 122.820 -0.000 0.000 2.070 182 A HA -0.105 4.215 4.320 0.000 0.000 0.220 182 A C 1.512 179.079 177.584 -0.029 0.000 1.159 182 A CA 1.019 53.050 52.037 -0.010 0.000 0.656 182 A CB -0.126 18.876 19.000 0.003 0.000 0.800 182 A HN 0.549 nan 8.150 nan 0.000 0.453 183 M N 0.065 119.652 119.600 -0.022 0.000 2.419 183 M HA 0.054 4.534 4.480 0.000 0.000 0.252 183 M C 1.488 177.767 176.300 -0.035 0.000 1.143 183 M CA 1.117 56.382 55.300 -0.060 0.000 0.985 183 M CB -0.956 31.611 32.600 -0.054 0.000 1.489 183 M HN 0.543 nan 8.290 nan 0.000 0.484 184 T N -2.756 111.790 114.554 -0.014 0.000 3.067 184 T HA 0.050 4.400 4.350 0.000 0.000 0.261 184 T C 1.365 176.055 174.700 -0.018 0.000 1.110 184 T CA 0.616 62.717 62.100 0.001 0.000 1.113 184 T CB -0.155 68.703 68.868 -0.018 0.000 0.917 184 T HN 0.154 nan 8.240 nan 0.000 0.499 185 N N 1.862 120.541 118.700 -0.034 0.000 2.459 185 N HA 0.030 4.771 4.740 0.000 0.000 0.181 185 N C 0.405 175.889 175.510 -0.044 0.000 1.046 185 N CA 0.559 53.587 53.050 -0.036 0.000 0.904 185 N CB -0.111 38.352 38.487 -0.040 0.000 0.964 185 N HN 0.618 nan 8.380 nan 0.000 0.444 186 Q N 0.413 120.177 119.800 -0.060 0.000 2.721 186 Q HA 0.334 4.674 4.340 0.000 0.000 0.257 186 Q C -2.517 173.455 176.000 -0.047 0.000 1.070 186 Q CA -1.682 54.078 55.803 -0.073 0.000 0.910 186 Q CB 1.435 30.089 28.738 -0.140 0.000 1.163 186 Q HN 0.098 nan 8.270 nan 0.000 0.501 187 P HA -0.015 nan 4.420 nan 0.000 0.271 187 P C -0.858 176.459 177.300 0.029 0.000 1.218 187 P CA -0.585 62.532 63.100 0.028 0.000 0.780 187 P CB 0.620 32.345 31.700 0.042 0.000 0.901 188 L N 3.825 125.077 121.223 0.049 0.000 2.360 188 L HA 0.201 4.541 4.340 0.000 0.000 0.276 188 L C -0.333 176.605 176.870 0.112 0.000 1.121 188 L CA -0.538 54.310 54.840 0.013 0.000 0.845 188 L CB -0.067 41.905 42.059 -0.146 0.000 1.143 188 L HN 0.213 nan 8.230 nan 0.000 0.452 189 L N 6.154 127.440 121.223 0.105 0.000 2.534 189 L HA 0.380 4.720 4.340 0.000 0.000 0.271 189 L C 1.156 178.148 176.870 0.203 0.000 1.178 189 L CA 1.513 56.428 54.840 0.126 0.000 0.907 189 L CB 0.325 42.433 42.059 0.081 0.000 1.164 189 L HN 0.886 nan 8.230 nan 0.000 0.482 190 G N 3.371 112.254 108.800 0.138 0.000 2.175 190 G HA2 -0.331 3.629 3.960 0.000 0.000 0.244 190 G HA3 -0.331 3.629 3.960 0.000 0.000 0.244 190 G C 0.161 175.038 174.900 -0.039 0.000 0.982 190 G CA 0.332 45.461 45.100 0.049 0.000 0.641 190 G HN 0.583 nan 8.290 nan 0.000 0.527 191 Y N 1.259 121.546 120.300 -0.022 0.000 2.781 191 Y HA 0.388 4.938 4.550 0.000 0.000 0.326 191 Y C 2.184 178.108 175.900 0.041 0.000 1.019 191 Y CA 0.397 58.481 58.100 -0.027 0.000 1.372 191 Y CB 0.223 38.654 38.460 -0.047 0.000 1.260 191 Y HN 0.166 nan 8.280 nan 0.000 0.546 192 T N 0.269 114.876 114.554 0.089 0.000 2.684 192 T HA -0.161 4.189 4.350 0.000 0.000 0.267 192 T C 2.082 176.787 174.700 0.007 0.000 1.036 192 T CA 1.481 63.619 62.100 0.063 0.000 1.148 192 T CB -0.005 68.888 68.868 0.043 0.000 0.863 192 T HN 0.293 nan 8.240 nan 0.000 0.436 193 I N 0.496 121.035 120.570 -0.053 0.000 2.226 193 I HA -0.153 4.017 4.170 0.000 0.000 0.245 193 I C 2.243 178.137 176.117 -0.372 0.000 1.100 193 I CA 1.554 62.711 61.300 -0.239 0.000 1.374 193 I CB -1.140 36.721 38.000 -0.231 0.000 1.057 193 I HN 0.334 nan 8.210 nan 0.000 0.413 194 Y N 2.287 122.435 120.300 -0.253 0.000 2.128 194 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 194 Y C 2.721 178.563 175.900 -0.097 0.000 1.154 194 Y CA 2.471 60.471 58.100 -0.166 0.000 1.149 194 Y CB -0.715 37.762 38.460 0.029 0.000 0.976 194 Y HN 0.058 nan 8.280 nan 0.000 0.505 195 T N 1.329 115.806 114.554 -0.129 0.000 2.746 195 T HA -0.216 4.134 4.350 0.000 0.000 0.267 195 T C 1.892 176.489 174.700 -0.172 0.000 1.039 195 T CA 2.039 64.042 62.100 -0.161 0.000 1.142 195 T CB -0.337 68.563 68.868 0.054 0.000 0.866 195 T HN 0.385 nan 8.240 nan 0.000 0.444 196 M N 1.032 120.561 119.600 -0.118 0.000 2.080 196 M HA -0.071 4.409 4.480 0.000 0.000 0.260 196 M C 2.840 179.110 176.300 -0.049 0.000 1.068 196 M CA 1.676 56.963 55.300 -0.022 0.000 1.109 196 M CB -0.517 32.167 32.600 0.140 0.000 1.342 196 M HN 0.305 nan 8.290 nan 0.000 0.405 197 A N 0.254 122.894 122.820 -0.300 0.000 1.940 197 A HA -0.176 4.144 4.320 0.000 0.000 0.219 197 A C 2.153 179.635 177.584 -0.170 0.000 1.176 197 A CA 1.591 53.483 52.037 -0.241 0.000 0.631 197 A CB -0.449 18.247 19.000 -0.507 0.000 0.814 197 A HN 0.271 nan 8.150 nan 0.000 0.446 198 K N -0.533 119.684 120.400 -0.306 0.000 2.097 198 K HA -0.063 4.257 4.320 0.000 0.000 0.205 198 K C 2.120 178.639 176.600 -0.135 0.000 1.050 198 K CA 1.184 57.317 56.287 -0.256 0.000 0.938 198 K CB -1.103 31.156 32.500 -0.401 0.000 0.718 198 K HN 0.470 nan 8.250 nan 0.000 0.442 199 G N 1.185 109.922 108.800 -0.106 0.000 2.418 199 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 199 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 199 G C 1.707 176.587 174.900 -0.034 0.000 1.158 199 G CA 1.233 46.300 45.100 -0.054 0.000 0.771 199 G HN 0.371 nan 8.290 nan 0.000 0.545 200 A N 0.316 123.131 122.820 -0.008 0.000 1.933 200 A HA 0.039 4.359 4.320 0.000 0.000 0.218 200 A C 2.344 179.915 177.584 -0.022 0.000 1.175 200 A CA 1.668 53.705 52.037 0.001 0.000 0.628 200 A CB -0.425 18.611 19.000 0.061 0.000 0.814 200 A HN 0.409 nan 8.150 nan 0.000 0.444 201 L N 0.014 121.218 121.223 -0.031 0.000 2.083 201 L HA -0.119 4.221 4.340 0.000 0.000 0.209 201 L C 2.145 178.995 176.870 -0.033 0.000 1.083 201 L CA 2.171 56.992 54.840 -0.032 0.000 0.752 201 L CB -0.613 41.419 42.059 -0.046 0.000 0.899 201 L HN 0.518 nan 8.230 nan 0.000 0.433 202 E N -0.908 119.268 120.200 -0.040 0.000 2.077 202 E HA -0.166 4.184 4.350 0.000 0.000 0.193 202 E C 2.074 178.657 176.600 -0.029 0.000 0.989 202 E CA 0.958 57.337 56.400 -0.035 0.000 0.800 202 E CB -0.484 29.194 29.700 -0.038 0.000 0.746 202 E HN 0.653 nan 8.360 nan 0.000 0.452 203 G N 1.661 110.442 108.800 -0.030 0.000 2.459 203 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 203 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 203 G C 1.519 176.405 174.900 -0.024 0.000 1.183 203 G CA 0.841 45.923 45.100 -0.030 0.000 0.776 203 G HN 0.183 nan 8.290 nan 0.000 0.552 204 L N 1.087 122.299 121.223 -0.019 0.000 2.051 204 L HA -0.125 4.215 4.340 0.000 0.000 0.214 204 L C 2.892 179.762 176.870 -0.001 0.000 1.076 204 L CA 2.759 57.602 54.840 0.006 0.000 0.758 204 L CB -1.128 40.943 42.059 0.020 0.000 0.890 204 L HN 0.244 nan 8.230 nan 0.000 0.433 205 T N -0.551 113.994 114.554 -0.015 0.000 2.674 205 T HA -0.183 4.167 4.350 0.000 0.000 0.265 205 T C 1.992 176.679 174.700 -0.021 0.000 1.039 205 T CA 1.717 63.803 62.100 -0.023 0.000 1.150 205 T CB -0.150 68.703 68.868 -0.026 0.000 0.864 205 T HN 0.368 nan 8.240 nan 0.000 0.427 206 R N 0.648 121.135 120.500 -0.020 0.000 2.070 206 R HA -0.056 4.284 4.340 0.000 0.000 0.232 206 R C 2.979 179.269 176.300 -0.017 0.000 1.138 206 R CA 1.586 57.674 56.100 -0.020 0.000 0.936 206 R CB -0.753 29.535 30.300 -0.021 0.000 0.839 206 R HN 0.284 nan 8.270 nan 0.000 0.429 207 S N 0.350 116.043 115.700 -0.012 0.000 2.374 207 S HA -0.183 4.287 4.470 0.000 0.000 0.227 207 S C 2.017 176.620 174.600 0.005 0.000 1.037 207 S CA 1.470 59.668 58.200 -0.003 0.000 1.024 207 S CB -0.150 63.050 63.200 -0.000 0.000 0.861 207 S HN 0.459 nan 8.310 nan 0.000 0.456 208 A N 0.786 123.611 122.820 0.008 0.000 2.014 208 A HA 0.359 4.679 4.320 0.000 0.000 0.218 208 A C 2.385 179.962 177.584 -0.011 0.000 1.163 208 A CA 1.546 53.586 52.037 0.005 0.000 0.652 208 A CB -1.082 17.919 19.000 0.000 0.000 0.808 208 A HN 0.744 nan 8.150 nan 0.000 0.449 209 A N -0.488 122.320 122.820 -0.019 0.000 1.930 209 A HA 0.052 4.372 4.320 0.000 0.000 0.217 209 A C 2.076 179.644 177.584 -0.027 0.000 1.175 209 A CA 1.548 53.569 52.037 -0.027 0.000 0.627 209 A CB -0.519 18.460 19.000 -0.035 0.000 0.815 209 A HN 0.536 nan 8.150 nan 0.000 0.443 210 L N -0.012 121.197 121.223 -0.023 0.000 1.994 210 L HA -0.120 4.220 4.340 0.000 0.000 0.208 210 L C 2.291 179.149 176.870 -0.019 0.000 1.071 210 L CA 2.652 57.479 54.840 -0.023 0.000 0.745 210 L CB -0.546 41.502 42.059 -0.019 0.000 0.892 210 L HN 0.582 nan 8.230 nan 0.000 0.431 211 E N -1.117 119.075 120.200 -0.014 0.000 2.285 211 E HA -0.125 4.225 4.350 0.000 0.000 0.194 211 E C 1.969 178.555 176.600 -0.023 0.000 0.997 211 E CA 0.636 57.027 56.400 -0.014 0.000 0.845 211 E CB 0.020 29.717 29.700 -0.005 0.000 0.782 211 E HN 0.571 nan 8.360 nan 0.000 0.491 212 L N -0.384 120.827 121.223 -0.020 0.000 2.554 212 L HA 0.236 4.576 4.340 0.000 0.000 0.225 212 L C 2.425 179.285 176.870 -0.016 0.000 1.104 212 L CA 0.316 55.143 54.840 -0.022 0.000 0.866 212 L CB -0.161 41.894 42.059 -0.007 0.000 1.047 212 L HN 0.113 nan 8.230 nan 0.000 0.468 213 A N 1.802 124.611 122.820 -0.019 0.000 1.929 213 A HA -0.212 4.108 4.320 0.000 0.000 0.221 213 A C -0.105 177.472 177.584 -0.012 0.000 1.211 213 A CA 2.249 54.274 52.037 -0.020 0.000 0.657 213 A CB -1.923 17.057 19.000 -0.032 0.000 0.827 213 A HN 0.297 nan 8.150 nan 0.000 0.462 214 P HA -0.045 nan 4.420 nan 0.000 0.222 214 P C 1.018 178.312 177.300 -0.010 0.000 1.147 214 P CA 0.758 63.851 63.100 -0.011 0.000 0.790 214 P CB -0.049 31.640 31.700 -0.018 0.000 0.780 215 L N -1.571 119.640 121.223 -0.020 0.000 2.607 215 L HA 0.136 4.476 4.340 0.000 0.000 0.228 215 L C 0.512 177.388 176.870 0.010 0.000 1.123 215 L CA 0.260 55.081 54.840 -0.032 0.000 0.890 215 L CB -0.485 41.521 42.059 -0.088 0.000 1.103 215 L HN -0.044 nan 8.230 nan 0.000 0.468 216 Q N 0.039 119.859 119.800 0.032 0.000 2.502 216 Q HA -0.186 4.154 4.340 0.000 0.000 0.273 216 Q C -0.212 175.867 176.000 0.132 0.000 1.127 216 Q CA 0.551 56.402 55.803 0.079 0.000 0.952 216 Q CB -1.753 27.053 28.738 0.114 0.000 1.333 216 Q HN 0.467 nan 8.270 nan 0.000 0.494 217 I N 1.608 122.229 120.570 0.086 0.000 2.304 217 I HA 0.242 4.412 4.170 0.000 0.000 0.291 217 I C 0.669 176.832 176.117 0.077 0.000 1.018 217 I CA -0.202 61.180 61.300 0.137 0.000 1.260 217 I CB 0.785 38.856 38.000 0.118 0.000 1.390 217 I HN 0.011 nan 8.210 nan 0.000 0.475 218 R N 5.040 125.587 120.500 0.079 0.000 2.500 218 R HA 0.723 5.063 4.340 0.000 0.000 0.277 218 R C -1.061 175.232 176.300 -0.011 0.000 1.026 218 R CA -0.776 55.333 56.100 0.015 0.000 1.058 218 R CB 1.894 32.197 30.300 0.005 0.000 1.078 218 R HN 0.328 nan 8.270 nan 0.000 0.509 219 V N 2.989 122.884 119.914 -0.033 0.000 2.532 219 V HA 0.338 4.458 4.120 0.000 0.000 0.294 219 V C -0.711 175.357 176.094 -0.042 0.000 1.036 219 V CA -0.885 61.386 62.300 -0.048 0.000 0.876 219 V CB 1.505 33.299 31.823 -0.048 0.000 1.012 219 V HN 0.808 nan 8.190 nan 0.000 0.432 220 N N 2.092 120.766 118.700 -0.043 0.000 2.571 220 N HA 0.697 5.437 4.740 0.000 0.000 0.273 220 N C -0.336 175.158 175.510 -0.026 0.000 1.340 220 N CA -0.428 52.605 53.050 -0.029 0.000 0.789 220 N CB 3.024 41.499 38.487 -0.020 0.000 1.514 220 N HN 0.768 nan 8.380 nan 0.000 0.499 221 G N -0.369 108.422 108.800 -0.015 0.000 2.432 221 G HA2 0.583 4.543 3.960 0.000 0.000 0.331 221 G HA3 0.583 4.543 3.960 0.000 0.000 0.331 221 G C -1.009 173.890 174.900 -0.001 0.000 1.170 221 G CA -0.339 44.752 45.100 -0.014 0.000 0.943 221 G HN 0.248 nan 8.290 nan 0.000 0.483 222 V N 0.650 120.564 119.914 0.000 0.000 2.444 222 V HA 0.694 4.814 4.120 0.000 0.000 0.294 222 V C 0.526 176.622 176.094 0.004 0.000 1.022 222 V CA -0.542 61.764 62.300 0.010 0.000 0.850 222 V CB 1.675 33.509 31.823 0.018 0.000 0.992 222 V HN 0.982 nan 8.190 nan 0.000 0.426 223 G N 5.844 114.646 108.800 0.004 0.000 2.603 223 G HA2 0.626 4.586 3.960 0.000 0.000 0.324 223 G HA3 0.626 4.586 3.960 0.000 0.000 0.324 223 G C -2.865 172.038 174.900 0.006 0.000 1.178 223 G CA -1.487 43.614 45.100 0.001 0.000 1.023 223 G HN 0.478 nan 8.290 nan 0.000 0.482 224 P HA 0.138 nan 4.420 nan 0.000 0.269 224 P C 0.935 178.242 177.300 0.011 0.000 1.217 224 P CA 0.147 63.249 63.100 0.004 0.000 0.783 224 P CB 1.519 33.213 31.700 -0.010 0.000 0.898 225 G N 0.883 109.699 108.800 0.026 0.000 2.571 225 G HA2 0.292 4.252 3.960 0.000 0.000 0.225 225 G HA3 0.292 4.252 3.960 0.000 0.000 0.225 225 G C -0.593 174.327 174.900 0.034 0.000 1.731 225 G CA -0.140 45.007 45.100 0.078 0.000 0.858 225 G HN 0.373 nan 8.290 nan 0.000 0.611 226 L N 1.980 123.197 121.223 -0.011 0.000 2.342 226 L HA 0.537 4.877 4.340 0.000 0.000 0.276 226 L C -0.964 175.872 176.870 -0.058 0.000 0.997 226 L CA -0.360 54.436 54.840 -0.074 0.000 0.838 226 L CB 2.140 44.098 42.059 -0.169 0.000 1.224 226 L HN 0.117 nan 8.230 nan 0.000 0.416 227 S N 1.398 117.072 115.700 -0.044 0.000 2.500 227 S HA 0.367 4.837 4.470 0.000 0.000 0.301 227 S C 0.186 174.789 174.600 0.005 0.000 1.092 227 S CA -0.672 57.519 58.200 -0.014 0.000 1.030 227 S CB 2.182 65.376 63.200 -0.010 0.000 1.031 227 S HN 0.713 nan 8.310 nan 0.000 0.483 228 V N 0.566 120.503 119.914 0.038 0.000 5.726 228 V HA -0.180 3.940 4.120 0.000 0.000 0.260 228 V C -0.275 175.885 176.094 0.110 0.000 0.657 228 V CA 0.066 62.412 62.300 0.077 0.000 0.584 228 V CB -2.206 29.651 31.823 0.056 0.000 0.241 228 V HN 0.691 nan 8.190 nan 0.000 0.652 229 L N 2.756 124.074 121.223 0.157 0.000 2.499 229 L HA 0.391 4.731 4.340 0.000 0.000 0.273 229 L C 0.738 177.818 176.870 0.349 0.000 1.195 229 L CA 0.653 55.627 54.840 0.223 0.000 0.882 229 L CB 1.157 43.319 42.059 0.171 0.000 1.133 229 L HN 0.513 nan 8.230 nan 0.000 0.483 230 V N 5.303 125.365 119.914 0.247 0.000 2.572 230 V HA 0.036 4.156 4.120 0.000 0.000 0.291 230 V C 1.091 177.305 176.094 0.199 0.000 1.039 230 V CA 0.178 62.589 62.300 0.184 0.000 1.055 230 V CB 0.889 32.803 31.823 0.152 0.000 0.969 230 V HN 0.928 nan 8.190 nan 0.000 0.482 231 D N 3.347 123.750 120.400 0.005 0.000 2.342 231 D HA -0.064 4.576 4.640 0.000 0.000 0.221 231 D C 0.411 176.657 176.300 -0.089 0.000 1.101 231 D CA -0.193 53.688 54.000 -0.198 0.000 0.837 231 D CB 0.163 40.626 40.800 -0.562 0.000 0.938 231 D HN 0.713 nan 8.370 nan 0.000 0.508 232 D N 1.723 122.132 120.400 0.015 0.000 2.924 232 D HA -0.008 4.632 4.640 0.000 0.000 0.239 232 D C 0.729 177.054 176.300 0.043 0.000 1.198 232 D CA -0.040 53.974 54.000 0.023 0.000 0.958 232 D CB -0.718 40.111 40.800 0.048 0.000 1.169 232 D HN 0.487 nan 8.370 nan 0.000 0.438 233 M N -3.602 116.014 119.600 0.028 0.000 2.643 233 M HA 0.490 4.971 4.480 0.000 0.000 0.276 233 M C -3.217 173.097 176.300 0.024 0.000 1.200 233 M CA -1.852 53.478 55.300 0.049 0.000 0.863 233 M CB 1.423 34.087 32.600 0.106 0.000 1.711 233 M HN -0.427 nan 8.290 nan 0.000 0.492 234 P HA 0.154 nan 4.420 nan 0.000 0.262 234 P C -2.140 175.183 177.300 0.039 0.000 1.182 234 P CA -0.408 62.700 63.100 0.014 0.000 0.761 234 P CB -0.085 31.622 31.700 0.011 0.000 0.795 235 P HA -0.334 nan 4.420 nan 0.000 0.217 235 P C 1.252 178.635 177.300 0.138 0.000 1.158 235 P CA 2.294 65.443 63.100 0.083 0.000 0.887 235 P CB -0.303 31.416 31.700 0.032 0.000 0.792 236 A N -0.448 122.410 122.820 0.064 0.000 1.859 236 A HA -0.259 4.061 4.320 0.000 0.000 0.218 236 A C 2.387 179.971 177.584 -0.000 0.000 1.209 236 A CA 2.950 55.008 52.037 0.034 0.000 0.639 236 A CB -1.846 17.160 19.000 0.010 0.000 0.835 236 A HN 0.053 nan 8.150 nan 0.000 0.450 237 V N -1.787 118.103 119.914 -0.040 0.000 2.226 237 V HA -0.367 3.753 4.120 0.000 0.000 0.254 237 V C 2.201 178.145 176.094 -0.250 0.000 1.065 237 V CA 2.646 64.830 62.300 -0.193 0.000 1.039 237 V CB -1.401 30.325 31.823 -0.162 0.000 0.653 237 V HN 0.872 nan 8.190 nan 0.000 0.450 238 W N 0.972 122.147 121.300 -0.209 0.000 2.332 238 W HA -0.212 4.448 4.660 0.000 0.000 0.321 238 W C 2.531 179.010 176.519 -0.067 0.000 1.219 238 W CA 2.144 59.428 57.345 -0.102 0.000 1.277 238 W CB -0.317 29.124 29.460 -0.032 0.000 1.161 238 W HN 0.270 nan 8.180 nan 0.000 0.476 239 E N -0.440 119.832 120.200 0.120 0.000 2.209 239 E HA -0.169 4.181 4.350 0.000 0.000 0.196 239 E C 2.321 178.822 176.600 -0.165 0.000 0.993 239 E CA 1.193 57.530 56.400 -0.104 0.000 0.819 239 E CB -0.651 29.105 29.700 0.093 0.000 0.745 239 E HN 0.498 nan 8.360 nan 0.000 0.477 240 G N -0.096 108.629 108.800 -0.125 0.000 2.454 240 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 240 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 240 G C 0.988 175.836 174.900 -0.087 0.000 1.217 240 G CA 0.836 45.871 45.100 -0.108 0.000 0.799 240 G HN 0.309 nan 8.290 nan 0.000 0.538 241 H N 1.082 120.077 119.070 -0.125 0.000 2.265 241 H HA -0.174 4.382 4.556 0.000 0.000 0.293 241 H C 2.785 177.937 175.328 -0.294 0.000 1.089 241 H CA 1.635 57.585 56.048 -0.164 0.000 1.244 241 H CB 0.067 29.750 29.762 -0.131 0.000 1.355 241 H HN 0.400 nan 8.280 nan 0.000 0.485 242 R N 1.226 121.547 120.500 -0.298 0.000 2.280 242 R HA -0.028 4.312 4.340 0.000 0.000 0.207 242 R C 1.737 177.860 176.300 -0.294 0.000 1.043 242 R CA 1.093 56.956 56.100 -0.395 0.000 1.006 242 R CB -0.262 29.685 30.300 -0.589 0.000 0.885 242 R HN 0.178 nan 8.270 nan 0.000 0.467 243 S N -0.050 115.521 115.700 -0.216 0.000 2.894 243 S HA 0.089 4.559 4.470 0.000 0.000 0.231 243 S C 0.798 175.330 174.600 -0.114 0.000 0.971 243 S CA 0.032 58.150 58.200 -0.136 0.000 1.005 243 S CB -0.014 63.134 63.200 -0.087 0.000 0.799 243 S HN 0.330 nan 8.310 nan 0.000 0.527 244 K N -0.032 120.264 120.400 -0.174 0.000 2.538 244 K HA 0.246 4.566 4.320 0.000 0.000 0.215 244 K C -0.194 176.293 176.600 -0.189 0.000 1.345 244 K CA 0.023 56.229 56.287 -0.135 0.000 0.985 244 K CB 0.847 33.284 32.500 -0.105 0.000 1.116 244 K HN 0.300 nan 8.250 nan 0.000 0.582 245 V N 4.680 124.394 119.914 -0.332 0.000 2.540 245 V HA -0.022 4.098 4.120 0.000 0.000 0.297 245 V C -1.563 174.464 176.094 -0.112 0.000 1.024 245 V CA -0.434 61.724 62.300 -0.238 0.000 1.105 245 V CB 0.804 32.475 31.823 -0.253 0.000 0.938 245 V HN 0.056 nan 8.190 nan 0.000 0.482 246 P HA -0.015 nan 4.420 nan 0.000 0.218 246 P C 0.337 177.555 177.300 -0.137 0.000 1.152 246 P CA 0.136 63.197 63.100 -0.064 0.000 0.826 246 P CB 0.204 31.885 31.700 -0.032 0.000 0.790 247 L N 0.486 121.573 121.223 -0.227 0.000 2.462 247 L HA 0.036 4.376 4.340 0.000 0.000 0.272 247 L C 0.231 176.875 176.870 -0.376 0.000 1.166 247 L CA 0.141 54.685 54.840 -0.494 0.000 0.880 247 L CB -1.348 40.284 42.059 -0.712 0.000 1.142 247 L HN 0.160 nan 8.230 nan 0.000 0.473 248 Y N 2.162 122.438 120.300 -0.040 0.000 4.879 248 Y HA -0.388 4.162 4.550 0.000 0.000 0.235 248 Y C 1.304 177.163 175.900 -0.068 0.000 0.988 248 Y CA 0.915 58.986 58.100 -0.047 0.000 1.960 248 Y CB -2.465 35.968 38.460 -0.045 0.000 1.534 248 Y HN 0.782 nan 8.280 nan 0.000 0.550 249 Q N -0.137 119.673 119.800 0.016 0.000 2.411 249 Q HA -0.275 4.065 4.340 0.000 0.000 0.305 249 Q C 0.324 176.276 176.000 -0.081 0.000 1.273 249 Q CA 1.637 57.409 55.803 -0.053 0.000 0.895 249 Q CB -1.025 27.687 28.738 -0.042 0.000 1.198 249 Q HN 0.836 nan 8.270 nan 0.000 0.470 250 R N -0.964 119.500 120.500 -0.061 0.000 2.764 250 R HA 0.477 4.817 4.340 0.000 0.000 0.270 250 R C -0.904 175.328 176.300 -0.115 0.000 1.014 250 R CA -0.924 55.103 56.100 -0.121 0.000 0.904 250 R CB 0.837 31.107 30.300 -0.051 0.000 1.236 250 R HN -0.032 nan 8.270 nan 0.000 0.466 251 D N 0.979 121.283 120.400 -0.160 0.000 2.371 251 D HA 0.058 4.698 4.640 0.000 0.000 0.242 251 D C -0.095 176.193 176.300 -0.019 0.000 1.218 251 D CA -0.343 53.595 54.000 -0.105 0.000 0.945 251 D CB 0.861 41.600 40.800 -0.103 0.000 1.137 251 D HN 0.606 nan 8.370 nan 0.000 0.464 252 S N -0.631 115.070 115.700 0.001 0.000 2.681 252 S HA 0.413 4.883 4.470 0.000 0.000 0.270 252 S C 0.325 174.944 174.600 0.032 0.000 1.209 252 S CA -0.607 57.613 58.200 0.033 0.000 0.988 252 S CB 0.773 63.994 63.200 0.035 0.000 1.006 252 S HN 0.691 nan 8.310 nan 0.000 0.558 253 S N 0.460 116.180 115.700 0.033 0.000 2.707 253 S HA 0.674 5.144 4.470 0.000 0.000 0.276 253 S C 1.342 175.958 174.600 0.028 0.000 1.179 253 S CA -0.451 57.767 58.200 0.030 0.000 0.992 253 S CB 0.595 63.808 63.200 0.022 0.000 1.030 253 S HN 1.283 nan 8.310 nan 0.000 0.554 254 A N 1.053 123.889 122.820 0.027 0.000 1.877 254 A HA 0.161 4.481 4.320 0.000 0.000 0.216 254 A C 2.369 179.968 177.584 0.025 0.000 1.186 254 A CA 1.794 53.846 52.037 0.025 0.000 0.620 254 A CB -1.730 17.285 19.000 0.025 0.000 0.822 254 A HN 1.348 nan 8.150 nan 0.000 0.443 255 A N -0.319 122.516 122.820 0.025 0.000 1.972 255 A HA -0.154 4.166 4.320 0.000 0.000 0.219 255 A C 1.826 179.427 177.584 0.028 0.000 1.169 255 A CA 1.564 53.616 52.037 0.026 0.000 0.635 255 A CB -0.535 18.479 19.000 0.023 0.000 0.810 255 A HN 0.647 nan 8.150 nan 0.000 0.446 256 E N -0.582 119.635 120.200 0.028 0.000 2.265 256 E HA -0.100 4.250 4.350 0.000 0.000 0.196 256 E C 1.699 178.320 176.600 0.034 0.000 0.996 256 E CA 1.082 57.502 56.400 0.034 0.000 0.832 256 E CB -0.087 29.640 29.700 0.045 0.000 0.756 256 E HN 0.483 nan 8.360 nan 0.000 0.491 257 V N 0.345 120.277 119.914 0.030 0.000 2.436 257 V HA -0.157 3.963 4.120 0.000 0.000 0.240 257 V C 2.279 178.393 176.094 0.033 0.000 1.040 257 V CA 1.545 63.862 62.300 0.029 0.000 1.052 257 V CB -0.005 31.830 31.823 0.021 0.000 0.707 257 V HN 0.304 nan 8.190 nan 0.000 0.469 258 S N -0.277 115.442 115.700 0.032 0.000 2.442 258 S HA -0.216 4.254 4.470 0.000 0.000 0.236 258 S C 1.506 176.133 174.600 0.045 0.000 1.007 258 S CA 1.458 59.677 58.200 0.033 0.000 0.965 258 S CB -0.441 62.777 63.200 0.030 0.000 0.773 258 S HN 0.555 nan 8.310 nan 0.000 0.504 259 D N 1.589 122.019 120.400 0.049 0.000 2.149 259 D HA 0.002 4.642 4.640 0.000 0.000 0.201 259 D C 2.113 178.471 176.300 0.096 0.000 0.972 259 D CA 0.904 54.942 54.000 0.063 0.000 0.835 259 D CB -0.313 40.513 40.800 0.043 0.000 0.966 259 D HN 0.355 nan 8.370 nan 0.000 0.476 260 V N 0.831 120.796 119.914 0.084 0.000 2.237 260 V HA -0.230 3.890 4.120 0.000 0.000 0.245 260 V C 2.747 178.929 176.094 0.146 0.000 1.046 260 V CA 1.112 63.486 62.300 0.124 0.000 1.007 260 V CB -0.826 31.045 31.823 0.080 0.000 0.638 260 V HN 0.021 nan 8.190 nan 0.000 0.445 261 V N 0.020 119.983 119.914 0.080 0.000 2.233 261 V HA -0.348 3.772 4.120 0.000 0.000 0.252 261 V C 2.335 178.457 176.094 0.048 0.000 1.063 261 V CA 2.561 64.888 62.300 0.046 0.000 1.032 261 V CB -0.738 31.094 31.823 0.015 0.000 0.645 261 V HN 0.411 nan 8.190 nan 0.000 0.446 262 I N -0.900 119.708 120.570 0.063 0.000 2.194 262 I HA -0.249 3.921 4.170 0.000 0.000 0.246 262 I C 2.122 178.312 176.117 0.121 0.000 1.093 262 I CA 1.622 62.963 61.300 0.069 0.000 1.355 262 I CB -0.800 37.251 38.000 0.084 0.000 1.046 262 I HN 0.349 nan 8.210 nan 0.000 0.413 263 F N 1.008 120.972 119.950 0.023 0.000 2.043 263 F HA -0.251 4.276 4.527 0.000 0.000 0.297 263 F C 2.297 178.116 175.800 0.032 0.000 1.121 263 F CA 1.788 59.806 58.000 0.030 0.000 1.199 263 F CB -0.695 38.320 39.000 0.026 0.000 0.968 263 F HN -0.054 nan 8.300 nan 0.000 0.478 264 L N -0.479 120.707 121.223 -0.062 0.000 2.261 264 L HA -0.293 4.047 4.340 0.000 0.000 0.216 264 L C 2.183 178.950 176.870 -0.171 0.000 1.114 264 L CA 1.109 55.840 54.840 -0.183 0.000 0.777 264 L CB -0.945 41.105 42.059 -0.015 0.000 0.910 264 L HN 0.333 nan 8.230 nan 0.000 0.440 265 C N -0.888 118.352 119.300 -0.100 0.000 2.626 265 C HA 0.071 4.531 4.460 0.000 0.000 0.266 265 C C 1.737 176.715 174.990 -0.020 0.000 1.317 265 C CA -0.365 58.621 59.018 -0.052 0.000 1.716 265 C CB -1.218 26.482 27.740 -0.067 0.000 1.819 265 C HN 0.528 nan 8.230 nan 0.000 0.578 266 S N 1.030 116.667 115.700 -0.106 0.000 2.610 266 S HA 0.271 4.741 4.470 0.000 0.000 0.273 266 S C 1.129 175.660 174.600 -0.116 0.000 1.274 266 S CA 0.316 58.479 58.200 -0.062 0.000 1.023 266 S CB 1.143 64.324 63.200 -0.032 0.000 0.962 266 S HN 0.527 nan 8.310 nan 0.000 0.523 267 S N 1.535 117.205 115.700 -0.051 0.000 2.440 267 S HA -0.139 4.331 4.470 0.000 0.000 0.238 267 S C 1.299 175.866 174.600 -0.055 0.000 1.010 267 S CA 0.968 59.143 58.200 -0.042 0.000 0.972 267 S CB -0.564 62.622 63.200 -0.023 0.000 0.774 267 S HN 0.733 nan 8.310 nan 0.000 0.501 268 K N 1.448 121.800 120.400 -0.080 0.000 2.504 268 K HA 0.335 4.655 4.320 0.000 0.000 0.195 268 K C 1.525 178.025 176.600 -0.166 0.000 1.036 268 K CA 0.736 56.992 56.287 -0.053 0.000 0.984 268 K CB -0.323 32.217 32.500 0.068 0.000 0.788 268 K HN 0.547 nan 8.250 nan 0.000 0.488 269 A N 0.646 123.269 122.820 -0.328 0.000 2.430 269 A HA 0.028 4.348 4.320 0.000 0.000 0.243 269 A C 1.116 178.632 177.584 -0.114 0.000 1.254 269 A CA -0.229 51.591 52.037 -0.362 0.000 0.914 269 A CB -0.266 18.346 19.000 -0.645 0.000 0.998 269 A HN 0.287 nan 8.150 nan 0.000 0.515 270 K N -1.350 119.026 120.400 -0.039 0.000 2.611 270 K HA -0.038 4.282 4.320 0.000 0.000 0.193 270 K C 0.576 177.238 176.600 0.103 0.000 1.026 270 K CA 0.739 57.039 56.287 0.022 0.000 1.063 270 K CB -0.340 32.178 32.500 0.030 0.000 0.839 270 K HN 0.394 nan 8.250 nan 0.000 0.505 271 Y N 1.058 121.345 120.300 -0.022 0.000 2.481 271 Y HA 0.364 4.914 4.550 0.000 0.000 0.247 271 Y C 0.036 175.935 175.900 -0.000 0.000 1.151 271 Y CA -1.023 57.075 58.100 -0.003 0.000 1.238 271 Y CB 0.673 39.137 38.460 0.007 0.000 1.179 271 Y HN -0.062 nan 8.280 nan 0.000 0.524 272 I N 0.923 121.495 120.570 0.003 0.000 2.342 272 I HA 0.338 4.508 4.170 0.000 0.000 0.291 272 I C 0.112 176.187 176.117 -0.070 0.000 1.010 272 I CA -0.115 61.167 61.300 -0.029 0.000 1.308 272 I CB 1.341 39.347 38.000 0.010 0.000 1.400 272 I HN -0.073 nan 8.210 nan 0.000 0.488 273 T N 3.178 117.679 114.554 -0.088 0.000 2.886 273 T HA 0.519 4.869 4.350 0.000 0.000 0.330 273 T C 0.315 174.977 174.700 -0.063 0.000 1.488 273 T CA 0.332 62.389 62.100 -0.072 0.000 1.054 273 T CB 1.498 70.314 68.868 -0.086 0.000 1.348 273 T HN 0.982 nan 8.240 nan 0.000 0.489 274 G N 1.815 110.588 108.800 -0.045 0.000 2.179 274 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 274 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 274 G C 0.274 175.159 174.900 -0.026 0.000 0.977 274 G CA 1.219 46.297 45.100 -0.036 0.000 0.641 274 G HN 1.632 nan 8.290 nan 0.000 0.533 275 T N -2.815 111.727 114.554 -0.020 0.000 2.930 275 T HA 0.684 5.034 4.350 0.000 0.000 0.290 275 T C -0.165 174.534 174.700 -0.002 0.000 1.052 275 T CA -0.267 61.828 62.100 -0.007 0.000 1.017 275 T CB 2.689 71.559 68.868 0.004 0.000 1.137 275 T HN 0.662 nan 8.240 nan 0.000 0.511 276 C N 1.612 120.913 119.300 0.002 0.000 2.455 276 C HA 0.756 5.217 4.460 0.000 0.000 0.320 276 C C -0.241 174.758 174.990 0.015 0.000 1.226 276 C CA -0.590 58.431 59.018 0.004 0.000 1.569 276 C CB 1.182 28.919 27.740 -0.005 0.000 2.200 276 C HN 0.816 nan 8.230 nan 0.000 0.491 277 V N 4.256 124.183 119.914 0.022 0.000 2.334 277 V HA 0.277 4.397 4.120 0.000 0.000 0.281 277 V C 0.050 176.156 176.094 0.019 0.000 1.016 277 V CA -0.564 61.753 62.300 0.029 0.000 0.832 277 V CB 0.978 32.833 31.823 0.054 0.000 0.999 277 V HN 0.769 nan 8.190 nan 0.000 0.439 278 K N 3.730 124.137 120.400 0.011 0.000 2.378 278 K HA 0.330 4.650 4.320 0.000 0.000 0.288 278 K C -0.598 176.009 176.600 0.010 0.000 1.057 278 K CA -0.174 56.117 56.287 0.007 0.000 0.971 278 K CB 1.209 33.709 32.500 -0.000 0.000 0.975 278 K HN 0.463 nan 8.250 nan 0.000 0.475 279 V N 4.671 124.593 119.914 0.014 0.000 2.239 279 V HA 0.072 4.192 4.120 0.000 0.000 0.267 279 V C 0.011 176.116 176.094 0.018 0.000 1.056 279 V CA -0.361 61.948 62.300 0.016 0.000 0.830 279 V CB 0.331 32.167 31.823 0.021 0.000 1.090 279 V HN 0.898 nan 8.190 nan 0.000 0.459 280 D N 2.127 122.537 120.400 0.016 0.000 2.583 280 D HA 0.098 4.738 4.640 0.000 0.000 0.282 280 D C 1.152 177.467 176.300 0.025 0.000 1.485 280 D CA 0.376 54.398 54.000 0.037 0.000 0.834 280 D CB 0.159 40.997 40.800 0.063 0.000 1.258 280 D HN 0.667 nan 8.370 nan 0.000 0.470 281 G N 0.773 109.558 108.800 -0.025 0.000 2.258 281 G HA2 -0.033 3.927 3.960 0.000 0.000 0.274 281 G HA3 -0.033 3.927 3.960 0.000 0.000 0.274 281 G C 1.318 176.176 174.900 -0.069 0.000 1.021 281 G CA 1.004 46.045 45.100 -0.098 0.000 0.798 281 G HN 1.497 nan 8.290 nan 0.000 0.507 282 G N -1.916 106.872 108.800 -0.020 0.000 2.179 282 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 282 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 282 G C 0.978 175.916 174.900 0.064 0.000 0.977 282 G CA 1.222 46.321 45.100 -0.003 0.000 0.641 282 G HN 1.421 nan 8.290 nan 0.000 0.533 283 Y N 2.758 123.018 120.300 -0.067 0.000 2.207 283 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 283 Y C 2.849 178.720 175.900 -0.048 0.000 1.156 283 Y CA 2.221 60.285 58.100 -0.059 0.000 1.182 283 Y CB -0.606 37.816 38.460 -0.062 0.000 0.979 283 Y HN 0.599 nan 8.280 nan 0.000 0.521 284 S N -0.329 115.317 115.700 -0.089 0.000 2.469 284 S HA -0.165 4.305 4.470 0.000 0.000 0.238 284 S C 1.776 176.299 174.600 -0.127 0.000 0.998 284 S CA 1.332 59.429 58.200 -0.171 0.000 0.957 284 S CB -1.015 62.124 63.200 -0.102 0.000 0.764 284 S HN 0.504 nan 8.310 nan 0.000 0.514 285 L N 2.279 123.460 121.223 -0.071 0.000 2.610 285 L HA 0.118 4.458 4.340 0.000 0.000 0.232 285 L C 1.247 178.087 176.870 -0.050 0.000 1.149 285 L CA 0.345 55.155 54.840 -0.050 0.000 0.872 285 L CB -1.237 40.806 42.059 -0.027 0.000 0.992 285 L HN 0.439 nan 8.230 nan 0.000 0.447 286 T N -1.026 113.482 114.554 -0.077 0.000 2.944 286 T HA 0.649 4.999 4.350 0.000 0.000 0.284 286 T C -0.073 174.582 174.700 -0.076 0.000 1.010 286 T CA -0.860 61.211 62.100 -0.049 0.000 1.025 286 T CB 2.144 71.025 68.868 0.021 0.000 1.079 286 T HN 0.322 nan 8.240 nan 0.000 0.516 287 R N 0.138 120.614 120.500 -0.039 0.000 2.855 287 R HA 0.823 5.163 4.340 0.000 0.000 0.266 287 R C -0.436 175.855 176.300 -0.014 0.000 1.034 287 R CA -1.307 54.770 56.100 -0.038 0.000 0.944 287 R CB 1.184 31.467 30.300 -0.027 0.000 1.219 287 R HN 0.781 nan 8.270 nan 0.000 0.474 288 A N 0.000 122.814 122.820 -0.011 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.040 52.037 0.006 0.000 0.836 288 A CB 0.000 19.003 19.000 0.005 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486