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 1rd5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRPVSDTMAA LMAKGKTAFI PYITAGDPDL ATTAEALRLL DGCGADVIEL DATA SEQUENCE GVPCSDPYID GPIIQASVAR ALASGTTMDA VLEMLREVTP ELSCPVVLLS DATA SEQUENCE YYKPIMFRSL AKMKEAGVHG LIVPDLPYVA AHSLWSEAKN NNLELVLLTT DATA SEQUENCE PAIPEDRMKE ITKASEGFVY LVSVNGVTGP RANVNPRVES LIQEVKKVTN DATA SEQUENCE KPVAVGFGIS KPEHVKQIAQ WGADGVIIGS AMVRQLGEAA SPKQGLRRLE DATA SEQUENCE EYARGMKNAL G 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.538 174.600 -0.103 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 R N 0.561 120.930 120.500 -0.218 0.000 2.532 3 R HA 0.699 5.038 4.340 -0.000 0.000 0.272 3 R C -2.752 173.245 176.300 -0.504 0.000 1.032 3 R CA -2.414 53.543 56.100 -0.238 0.000 1.089 3 R CB -0.554 29.668 30.300 -0.132 0.000 1.098 3 R HN 0.499 nan 8.270 nan 0.000 0.526 4 P HA -0.055 nan 4.420 nan 0.000 0.269 4 P C 0.859 178.048 177.300 -0.186 0.000 1.211 4 P CA 0.007 62.968 63.100 -0.233 0.000 0.781 4 P CB 0.511 32.187 31.700 -0.041 0.000 0.877 5 V N 1.428 121.281 119.914 -0.101 0.000 2.332 5 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 5 V C 2.283 178.395 176.094 0.031 0.000 1.055 5 V CA 2.753 65.048 62.300 -0.009 0.000 1.038 5 V CB -1.521 30.337 31.823 0.057 0.000 0.651 5 V HN 0.706 nan 8.190 nan 0.000 0.450 6 S N 0.144 115.859 115.700 0.025 0.000 2.356 6 S HA -0.247 4.222 4.470 -0.000 0.000 0.223 6 S C 1.678 176.290 174.600 0.019 0.000 1.032 6 S CA 1.628 59.852 58.200 0.041 0.000 1.005 6 S CB -0.606 62.615 63.200 0.035 0.000 0.867 6 S HN 0.569 nan 8.310 nan 0.000 0.449 7 D N 1.655 122.052 120.400 -0.005 0.000 2.117 7 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 7 D C 2.136 178.423 176.300 -0.021 0.000 0.987 7 D CA 1.674 55.665 54.000 -0.015 0.000 0.829 7 D CB -1.016 39.766 40.800 -0.030 0.000 0.961 7 D HN 0.443 nan 8.370 nan 0.000 0.460 8 T N 1.075 115.608 114.554 -0.035 0.000 2.708 8 T HA -0.125 4.224 4.350 -0.000 0.000 0.266 8 T C 1.951 176.636 174.700 -0.025 0.000 1.037 8 T CA 1.010 63.086 62.100 -0.040 0.000 1.146 8 T CB -0.054 68.779 68.868 -0.058 0.000 0.865 8 T HN 0.087 nan 8.240 nan 0.000 0.435 9 M N 1.120 120.716 119.600 -0.008 0.000 2.132 9 M HA 0.076 4.556 4.480 -0.000 0.000 0.263 9 M C 2.864 179.164 176.300 0.000 0.000 1.065 9 M CA 1.348 56.645 55.300 -0.004 0.000 1.122 9 M CB -1.532 31.086 32.600 0.030 0.000 1.365 9 M HN 0.301 nan 8.290 nan 0.000 0.411 10 A N 0.382 123.207 122.820 0.009 0.000 1.933 10 A HA 0.003 4.322 4.320 -0.000 0.000 0.218 10 A C 2.444 180.029 177.584 0.001 0.000 1.175 10 A CA 2.146 54.189 52.037 0.009 0.000 0.628 10 A CB -0.819 18.188 19.000 0.012 0.000 0.814 10 A HN 0.489 nan 8.150 nan 0.000 0.444 11 A N -0.476 122.341 122.820 -0.005 0.000 1.897 11 A HA 0.091 4.410 4.320 -0.000 0.000 0.215 11 A C 2.135 179.714 177.584 -0.008 0.000 1.181 11 A CA 1.246 53.278 52.037 -0.007 0.000 0.620 11 A CB -0.528 18.464 19.000 -0.012 0.000 0.821 11 A HN 0.442 nan 8.150 nan 0.000 0.443 12 L N -0.936 120.280 121.223 -0.012 0.000 2.046 12 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 12 L C 2.790 179.655 176.870 -0.009 0.000 1.077 12 L CA 1.609 56.441 54.840 -0.013 0.000 0.747 12 L CB -0.454 41.592 42.059 -0.022 0.000 0.896 12 L HN 0.411 nan 8.230 nan 0.000 0.432 13 M N -1.051 118.545 119.600 -0.006 0.000 2.296 13 M HA -0.118 4.361 4.480 -0.000 0.000 0.265 13 M C 2.329 178.630 176.300 0.002 0.000 1.064 13 M CA 1.499 56.798 55.300 -0.001 0.000 1.109 13 M CB -0.418 32.185 32.600 0.005 0.000 1.396 13 M HN 0.285 nan 8.290 nan 0.000 0.430 14 A N 0.231 123.052 122.820 0.001 0.000 2.016 14 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 14 A C 1.965 179.550 177.584 0.000 0.000 1.162 14 A CA 1.144 53.182 52.037 0.002 0.000 0.662 14 A CB -0.255 18.747 19.000 0.002 0.000 0.812 14 A HN 0.375 nan 8.150 nan 0.000 0.450 15 K N -1.183 119.215 120.400 -0.002 0.000 2.404 15 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 15 K C 0.902 177.500 176.600 -0.003 0.000 1.023 15 K CA 0.462 56.747 56.287 -0.003 0.000 1.094 15 K CB 0.050 32.547 32.500 -0.005 0.000 0.841 15 K HN 0.570 nan 8.250 nan 0.000 0.523 16 G N 1.989 110.788 108.800 -0.002 0.000 2.160 16 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 16 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 16 G C -0.368 174.528 174.900 -0.006 0.000 1.008 16 G CA 0.295 45.394 45.100 -0.001 0.000 0.724 16 G HN 0.241 nan 8.290 nan 0.000 0.514 17 K N 0.044 120.439 120.400 -0.008 0.000 2.203 17 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 17 K C -0.395 176.197 176.600 -0.014 0.000 0.944 17 K CA -0.568 55.712 56.287 -0.012 0.000 0.829 17 K CB 1.666 34.159 32.500 -0.011 0.000 1.125 17 K HN 0.062 nan 8.250 nan 0.000 0.430 18 T N 1.314 115.859 114.554 -0.015 0.000 2.794 18 T HA 0.347 4.697 4.350 -0.000 0.000 0.280 18 T C -0.317 174.378 174.700 -0.008 0.000 0.987 18 T CA -0.601 61.488 62.100 -0.018 0.000 0.993 18 T CB 1.359 70.216 68.868 -0.018 0.000 0.939 18 T HN 0.651 nan 8.240 nan 0.000 0.449 19 A N 3.031 125.835 122.820 -0.028 0.000 2.401 19 A HA 0.539 4.859 4.320 -0.000 0.000 0.259 19 A C -0.352 177.262 177.584 0.050 0.000 1.103 19 A CA -0.401 51.624 52.037 -0.020 0.000 0.789 19 A CB -0.135 18.803 19.000 -0.102 0.000 1.035 19 A HN 0.726 nan 8.150 nan 0.000 0.491 20 F N 3.949 123.844 119.950 -0.091 0.000 2.390 20 F HA 0.542 5.069 4.527 -0.000 0.000 0.361 20 F C -0.379 175.372 175.800 -0.081 0.000 1.124 20 F CA -1.522 56.429 58.000 -0.083 0.000 1.149 20 F CB 0.337 39.292 39.000 -0.074 0.000 1.160 20 F HN 0.382 nan 8.300 nan 0.000 0.501 21 I N 9.404 129.865 120.570 -0.182 0.000 2.621 21 I HA 0.236 4.406 4.170 -0.000 0.000 0.276 21 I C -2.313 173.672 176.117 -0.221 0.000 1.118 21 I CA -1.946 59.193 61.300 -0.269 0.000 1.159 21 I CB 0.864 38.732 38.000 -0.220 0.000 1.357 21 I HN 0.359 nan 8.210 nan 0.000 0.513 22 P HA -0.055 nan 4.420 nan 0.000 0.269 22 P C -1.282 176.015 177.300 -0.004 0.000 1.209 22 P CA 0.230 63.240 63.100 -0.150 0.000 0.776 22 P CB 0.800 32.339 31.700 -0.269 0.000 0.876 23 Y N 4.424 124.737 120.300 0.021 0.000 2.331 23 Y HA 0.583 5.133 4.550 -0.000 0.000 0.334 23 Y C -0.342 175.594 175.900 0.061 0.000 0.960 23 Y CA -0.981 57.148 58.100 0.047 0.000 1.130 23 Y CB 0.904 39.421 38.460 0.095 0.000 1.164 23 Y HN 0.315 nan 8.280 nan 0.000 0.458 24 I N 2.081 122.254 120.570 -0.662 0.000 2.892 24 I HA 0.674 4.843 4.170 -0.000 0.000 0.306 24 I C -1.015 174.616 176.117 -0.809 0.000 1.078 24 I CA -0.942 60.055 61.300 -0.505 0.000 1.032 24 I CB 2.511 40.398 38.000 -0.189 0.000 1.229 24 I HN 0.445 nan 8.210 nan 0.000 0.435 25 T N 3.453 117.824 114.554 -0.305 0.000 2.806 25 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 25 T C 0.241 174.898 174.700 -0.072 0.000 0.966 25 T CA -0.295 61.738 62.100 -0.113 0.000 1.060 25 T CB 1.214 70.156 68.868 0.124 0.000 0.927 25 T HN 0.778 nan 8.240 nan 0.000 0.485 26 A N 2.190 124.976 122.820 -0.057 0.000 2.488 26 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 26 A C 1.522 179.103 177.584 -0.004 0.000 1.083 26 A CA 0.298 52.315 52.037 -0.035 0.000 0.768 26 A CB -0.661 18.325 19.000 -0.023 0.000 1.017 26 A HN 1.503 nan 8.150 nan 0.000 0.496 27 G N 1.478 110.275 108.800 -0.005 0.000 2.175 27 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 27 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 27 G C -0.091 174.816 174.900 0.011 0.000 0.982 27 G CA 0.489 45.592 45.100 0.005 0.000 0.641 27 G HN 1.094 nan 8.290 nan 0.000 0.527 28 D N 0.550 120.958 120.400 0.013 0.000 2.414 28 D HA 0.565 5.205 4.640 -0.000 0.000 0.232 28 D C -0.490 175.820 176.300 0.016 0.000 1.070 28 D CA -1.933 52.079 54.000 0.021 0.000 0.839 28 D CB 1.699 42.521 40.800 0.036 0.000 1.079 28 D HN 0.092 nan 8.370 nan 0.000 0.521 29 P HA 0.112 nan 4.420 nan 0.000 0.245 29 P C -0.816 176.490 177.300 0.011 0.000 1.203 29 P CA 0.287 63.396 63.100 0.014 0.000 0.792 29 P CB 0.347 32.055 31.700 0.013 0.000 0.997 30 D N -2.864 117.540 120.400 0.007 0.000 2.653 30 D HA 0.138 4.778 4.640 -0.000 0.000 0.258 30 D C 0.584 176.885 176.300 0.001 0.000 1.252 30 D CA -0.825 53.177 54.000 0.004 0.000 0.777 30 D CB 0.295 41.098 40.800 0.004 0.000 1.339 30 D HN -0.298 nan 8.370 nan 0.000 0.422 31 L N 0.386 121.608 121.223 -0.001 0.000 2.201 31 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 31 L C 2.476 179.342 176.870 -0.006 0.000 1.105 31 L CA 1.543 56.380 54.840 -0.005 0.000 0.775 31 L CB -0.494 41.562 42.059 -0.006 0.000 0.913 31 L HN 0.713 nan 8.230 nan 0.000 0.440 32 A N -0.444 122.374 122.820 -0.003 0.000 1.898 32 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 32 A C 2.365 179.947 177.584 -0.003 0.000 1.181 32 A CA 2.253 54.288 52.037 -0.003 0.000 0.620 32 A CB -0.808 18.192 19.000 -0.001 0.000 0.819 32 A HN 0.350 nan 8.150 nan 0.000 0.442 33 T N -0.263 114.290 114.554 -0.001 0.000 2.821 33 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 33 T C 1.996 176.693 174.700 -0.004 0.000 1.046 33 T CA 1.817 63.917 62.100 0.000 0.000 1.139 33 T CB -0.452 68.418 68.868 0.004 0.000 0.871 33 T HN 0.559 nan 8.240 nan 0.000 0.454 34 T N 2.156 116.705 114.554 -0.009 0.000 2.674 34 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 34 T C 2.427 177.114 174.700 -0.021 0.000 1.039 34 T CA 1.197 63.285 62.100 -0.020 0.000 1.150 34 T CB -0.701 68.151 68.868 -0.026 0.000 0.864 34 T HN 0.426 nan 8.240 nan 0.000 0.427 35 A N 1.742 124.552 122.820 -0.016 0.000 1.881 35 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 35 A C 2.222 179.799 177.584 -0.011 0.000 1.215 35 A CA 2.401 54.430 52.037 -0.014 0.000 0.648 35 A CB -0.860 18.134 19.000 -0.011 0.000 0.832 35 A HN 0.488 nan 8.150 nan 0.000 0.455 36 E N -0.019 120.177 120.200 -0.006 0.000 2.110 36 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 36 E C 2.023 178.622 176.600 -0.001 0.000 0.988 36 E CA 1.615 58.014 56.400 -0.002 0.000 0.804 36 E CB -0.573 29.128 29.700 0.002 0.000 0.745 36 E HN 0.497 nan 8.360 nan 0.000 0.458 37 A N 0.668 123.486 122.820 -0.003 0.000 1.877 37 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 37 A C 2.367 179.944 177.584 -0.013 0.000 1.186 37 A CA 1.550 53.586 52.037 -0.002 0.000 0.620 37 A CB -0.850 18.147 19.000 -0.005 0.000 0.822 37 A HN 0.347 nan 8.150 nan 0.000 0.443 38 L N -1.093 120.115 121.223 -0.025 0.000 2.013 38 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 38 L C 2.934 179.790 176.870 -0.024 0.000 1.073 38 L CA 1.811 56.630 54.840 -0.035 0.000 0.753 38 L CB -0.544 41.494 42.059 -0.035 0.000 0.890 38 L HN 0.384 nan 8.230 nan 0.000 0.432 39 R N -0.686 119.805 120.500 -0.014 0.000 2.092 39 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 39 R C 2.171 178.470 176.300 -0.002 0.000 1.119 39 R CA 0.954 57.049 56.100 -0.008 0.000 0.970 39 R CB -0.324 29.974 30.300 -0.004 0.000 0.864 39 R HN 0.185 nan 8.270 nan 0.000 0.440 40 L N 0.773 121.998 121.223 0.004 0.000 2.093 40 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 40 L C 2.108 178.991 176.870 0.021 0.000 1.085 40 L CA 1.454 56.304 54.840 0.016 0.000 0.755 40 L CB -0.500 41.573 42.059 0.024 0.000 0.904 40 L HN 0.146 nan 8.230 nan 0.000 0.435 41 L N -1.006 120.221 121.223 0.006 0.000 2.056 41 L HA -0.223 4.116 4.340 -0.000 0.000 0.207 41 L C 2.261 179.118 176.870 -0.022 0.000 1.078 41 L CA 1.437 56.272 54.840 -0.008 0.000 0.749 41 L CB -0.530 41.496 42.059 -0.056 0.000 0.901 41 L HN 0.268 nan 8.230 nan 0.000 0.433 42 D N 0.147 120.529 120.400 -0.029 0.000 2.104 42 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 42 D C 2.106 178.407 176.300 0.002 0.000 0.994 42 D CA 1.602 55.588 54.000 -0.024 0.000 0.830 42 D CB -0.188 40.598 40.800 -0.023 0.000 0.959 42 D HN 0.219 nan 8.370 nan 0.000 0.452 43 G N -0.799 108.007 108.800 0.010 0.000 2.443 43 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 43 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 43 G C 1.625 176.545 174.900 0.033 0.000 1.131 43 G CA 0.850 45.960 45.100 0.017 0.000 0.775 43 G HN 0.414 nan 8.290 nan 0.000 0.547 44 C N 0.531 119.865 119.300 0.056 0.000 2.576 44 C HA 0.490 4.950 4.460 -0.000 0.000 0.267 44 C C 2.003 177.074 174.990 0.134 0.000 1.364 44 C CA 0.058 59.130 59.018 0.090 0.000 1.723 44 C CB -1.094 26.729 27.740 0.138 0.000 1.778 44 C HN 0.791 nan 8.230 nan 0.000 0.572 45 G N 0.573 109.434 108.800 0.101 0.000 2.140 45 G HA2 0.011 3.971 3.960 -0.000 0.000 0.211 45 G HA3 0.011 3.971 3.960 -0.000 0.000 0.211 45 G C 0.080 175.067 174.900 0.146 0.000 1.013 45 G CA 0.049 45.214 45.100 0.109 0.000 0.705 45 G HN 0.898 nan 8.290 nan 0.000 0.508 46 A N -0.052 122.772 122.820 0.006 0.000 2.520 46 A HA 0.504 4.824 4.320 -0.000 0.000 0.245 46 A C 1.241 178.736 177.584 -0.147 0.000 1.072 46 A CA 0.901 52.778 52.037 -0.266 0.000 0.761 46 A CB 0.307 19.062 19.000 -0.408 0.000 1.004 46 A HN 0.295 nan 8.150 nan 0.000 0.499 47 D N 0.815 121.127 120.400 -0.148 0.000 2.216 47 D HA 0.104 4.744 4.640 -0.000 0.000 0.208 47 D C 0.097 176.333 176.300 -0.108 0.000 0.960 47 D CA 1.356 55.304 54.000 -0.087 0.000 0.861 47 D CB 0.335 41.099 40.800 -0.059 0.000 0.985 47 D HN 0.286 nan 8.370 nan 0.000 0.493 48 V N 1.079 120.904 119.914 -0.149 0.000 2.971 48 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 48 V C -0.636 175.369 176.094 -0.149 0.000 1.130 48 V CA -0.754 61.478 62.300 -0.114 0.000 0.964 48 V CB 3.055 34.831 31.823 -0.079 0.000 1.029 48 V HN -0.113 nan 8.190 nan 0.000 0.427 49 I N 2.467 122.977 120.570 -0.100 0.000 2.436 49 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 49 I C -0.073 176.010 176.117 -0.056 0.000 1.010 49 I CA -0.432 60.801 61.300 -0.111 0.000 1.098 49 I CB 1.944 39.877 38.000 -0.112 0.000 1.266 49 I HN 0.613 nan 8.210 nan 0.000 0.434 50 E N 5.583 125.761 120.200 -0.037 0.000 2.227 50 E HA 0.431 4.781 4.350 -0.000 0.000 0.282 50 E C -1.192 175.343 176.600 -0.109 0.000 1.015 50 E CA -0.725 55.687 56.400 0.019 0.000 0.823 50 E CB 2.205 32.015 29.700 0.183 0.000 1.081 50 E HN 0.223 nan 8.360 nan 0.000 0.396 51 L N 2.514 123.683 121.223 -0.091 0.000 2.372 51 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 51 L C -0.337 176.484 176.870 -0.081 0.000 0.988 51 L CA -0.239 54.490 54.840 -0.185 0.000 0.833 51 L CB 1.624 43.620 42.059 -0.105 0.000 1.236 51 L HN 0.511 nan 8.230 nan 0.000 0.410 52 G N 4.498 113.204 108.800 -0.157 0.000 2.339 52 G HA2 0.491 4.450 3.960 -0.000 0.000 0.287 52 G HA3 0.491 4.450 3.960 -0.000 0.000 0.287 52 G C -0.781 174.180 174.900 0.101 0.000 1.163 52 G CA -0.432 44.758 45.100 0.150 0.000 0.872 52 G HN 0.482 nan 8.290 nan 0.000 0.464 53 V N 5.823 125.813 119.914 0.126 0.000 2.408 53 V HA 0.215 4.335 4.120 -0.000 0.000 0.267 53 V C -1.433 174.740 176.094 0.133 0.000 1.047 53 V CA -1.365 60.996 62.300 0.101 0.000 0.937 53 V CB 1.142 33.016 31.823 0.084 0.000 0.999 53 V HN 0.698 nan 8.190 nan 0.000 0.472 54 P HA 0.186 nan 4.420 nan 0.000 0.268 54 P C -0.376 176.960 177.300 0.059 0.000 1.204 54 P CA 0.068 63.218 63.100 0.083 0.000 0.768 54 P CB 0.793 32.527 31.700 0.057 0.000 0.842 55 C N 0.579 119.896 119.300 0.028 0.000 3.213 55 C HA 0.612 5.072 4.460 -0.000 0.000 0.319 55 C C 1.936 176.894 174.990 -0.053 0.000 1.386 55 C CA 0.066 59.077 59.018 -0.012 0.000 1.494 55 C CB 1.134 28.865 27.740 -0.015 0.000 1.905 55 C HN 0.588 nan 8.230 nan 0.000 0.456 56 S N -0.907 114.765 115.700 -0.047 0.000 2.496 56 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 56 S C 0.097 174.660 174.600 -0.062 0.000 0.996 56 S CA 1.058 59.235 58.200 -0.038 0.000 0.927 56 S CB -0.431 62.759 63.200 -0.016 0.000 0.774 56 S HN 0.820 nan 8.310 nan 0.000 0.524 57 D N 2.462 122.788 120.400 -0.122 0.000 2.552 57 D HA 0.271 4.911 4.640 -0.000 0.000 0.285 57 D C -2.902 173.212 176.300 -0.310 0.000 1.206 57 D CA -1.074 52.863 54.000 -0.105 0.000 0.826 57 D CB 1.782 42.588 40.800 0.010 0.000 1.179 57 D HN 0.264 nan 8.370 nan 0.000 0.508 58 P HA 0.077 nan 4.420 nan 0.000 0.214 58 P C 0.800 177.993 177.300 -0.178 0.000 1.826 58 P CA -0.417 62.256 63.100 -0.711 0.000 0.977 58 P CB -0.898 30.624 31.700 -0.297 0.000 1.930 59 Y N -0.882 119.344 120.300 -0.123 0.000 2.569 59 Y HA 0.012 4.562 4.550 -0.001 0.000 0.293 59 Y C 1.468 177.438 175.900 0.117 0.000 1.144 59 Y CA 0.554 58.672 58.100 0.030 0.000 1.321 59 Y CB -1.063 37.411 38.460 0.024 0.000 0.982 59 Y HN -0.008 nan 8.280 nan 0.000 0.558 60 I N 0.207 120.760 120.570 -0.029 0.000 3.419 60 I HA -0.040 4.129 4.170 -0.000 0.000 0.286 60 I C 0.441 176.574 176.117 0.026 0.000 1.268 60 I CA 0.258 61.555 61.300 -0.005 0.000 1.414 60 I CB -0.184 37.730 38.000 -0.142 0.000 1.074 60 I HN 0.158 nan 8.210 nan 0.000 0.457 61 D N 1.275 121.712 120.400 0.061 0.000 2.283 61 D HA 0.223 4.862 4.640 -0.000 0.000 0.248 61 D C 0.399 176.712 176.300 0.022 0.000 1.072 61 D CA 0.093 54.103 54.000 0.016 0.000 0.929 61 D CB 1.515 42.328 40.800 0.023 0.000 1.182 61 D HN 0.092 nan 8.370 nan 0.000 0.433 62 G N 0.844 109.647 108.800 0.004 0.000 2.684 62 G HA2 0.122 4.082 3.960 -0.000 0.000 0.255 62 G HA3 0.122 4.082 3.960 -0.000 0.000 0.255 62 G C -1.496 173.419 174.900 0.024 0.000 1.219 62 G CA -0.723 44.387 45.100 0.018 0.000 0.901 62 G HN 0.283 nan 8.290 nan 0.000 0.548 63 P HA -0.040 nan 4.420 nan 0.000 0.219 63 P C 1.924 179.243 177.300 0.033 0.000 1.150 63 P CA 0.671 63.788 63.100 0.029 0.000 0.814 63 P CB 0.253 31.968 31.700 0.026 0.000 0.787 64 I N -0.259 120.332 120.570 0.035 0.000 2.179 64 I HA -0.220 3.949 4.170 -0.000 0.000 0.242 64 I C 2.581 178.734 176.117 0.061 0.000 1.088 64 I CA 1.460 62.786 61.300 0.044 0.000 1.357 64 I CB -0.561 37.466 38.000 0.045 0.000 1.051 64 I HN -0.201 nan 8.210 nan 0.000 0.409 65 I N -0.218 120.386 120.570 0.058 0.000 2.252 65 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 65 I C 2.495 178.656 176.117 0.073 0.000 1.102 65 I CA 1.246 62.592 61.300 0.077 0.000 1.385 65 I CB -0.546 37.442 38.000 -0.019 0.000 1.064 65 I HN 0.323 nan 8.210 nan 0.000 0.414 66 Q N 0.810 120.638 119.800 0.047 0.000 2.084 66 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 66 Q C 2.495 178.520 176.000 0.042 0.000 0.978 66 Q CA 1.837 57.664 55.803 0.040 0.000 0.844 66 Q CB -0.245 28.511 28.738 0.030 0.000 0.898 66 Q HN 0.589 nan 8.270 nan 0.000 0.426 67 A N 1.052 123.898 122.820 0.043 0.000 1.930 67 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 67 A C 2.292 179.905 177.584 0.048 0.000 1.175 67 A CA 1.673 53.733 52.037 0.038 0.000 0.627 67 A CB -0.528 18.492 19.000 0.034 0.000 0.815 67 A HN 0.469 nan 8.150 nan 0.000 0.443 68 S N -0.209 115.531 115.700 0.068 0.000 2.355 68 S HA -0.132 4.337 4.470 -0.000 0.000 0.222 68 S C 1.755 176.402 174.600 0.078 0.000 1.031 68 S CA 1.390 59.638 58.200 0.080 0.000 0.993 68 S CB -1.064 62.206 63.200 0.117 0.000 0.859 68 S HN 0.242 nan 8.310 nan 0.000 0.453 69 V N 2.904 122.871 119.914 0.089 0.000 2.324 69 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 69 V C 3.178 179.298 176.094 0.044 0.000 1.060 69 V CA 1.858 64.203 62.300 0.076 0.000 1.042 69 V CB -1.604 30.263 31.823 0.073 0.000 0.650 69 V HN 0.695 nan 8.190 nan 0.000 0.450 70 A N -0.253 122.587 122.820 0.034 0.000 1.902 70 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 70 A C 2.373 179.972 177.584 0.024 0.000 1.181 70 A CA 1.842 53.892 52.037 0.023 0.000 0.623 70 A CB -0.515 18.495 19.000 0.018 0.000 0.818 70 A HN 0.510 nan 8.150 nan 0.000 0.443 71 R N -0.616 119.901 120.500 0.029 0.000 2.091 71 R HA -0.119 4.220 4.340 -0.000 0.000 0.238 71 R C 2.428 178.743 176.300 0.025 0.000 1.136 71 R CA 1.268 57.383 56.100 0.026 0.000 0.959 71 R CB -0.460 29.858 30.300 0.029 0.000 0.856 71 R HN 0.526 nan 8.270 nan 0.000 0.437 72 A N 0.982 123.821 122.820 0.032 0.000 1.969 72 A HA -0.067 4.252 4.320 -0.000 0.000 0.218 72 A C 2.136 179.734 177.584 0.023 0.000 1.169 72 A CA 0.909 52.963 52.037 0.028 0.000 0.635 72 A CB -0.338 18.684 19.000 0.038 0.000 0.810 72 A HN 0.169 nan 8.150 nan 0.000 0.445 73 L N -0.957 120.279 121.223 0.022 0.000 2.156 73 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 73 L C 2.918 179.795 176.870 0.012 0.000 1.095 73 L CA 0.905 55.754 54.840 0.016 0.000 0.770 73 L CB -0.413 41.654 42.059 0.013 0.000 0.914 73 L HN 0.440 nan 8.230 nan 0.000 0.439 74 A N -0.355 122.473 122.820 0.013 0.000 2.119 74 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 74 A C 2.302 179.892 177.584 0.010 0.000 1.153 74 A CA 1.368 53.411 52.037 0.010 0.000 0.692 74 A CB -0.397 18.610 19.000 0.011 0.000 0.799 74 A HN 0.486 nan 8.150 nan 0.000 0.458 75 S N -1.513 114.193 115.700 0.011 0.000 2.593 75 S HA 0.366 4.835 4.470 -0.000 0.000 0.217 75 S C 1.288 175.893 174.600 0.008 0.000 0.966 75 S CA 0.930 59.135 58.200 0.009 0.000 0.914 75 S CB -0.546 62.660 63.200 0.010 0.000 0.776 75 S HN 1.863 nan 8.310 nan 0.000 0.523 76 G N 0.822 109.627 108.800 0.008 0.000 2.160 76 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.244 76 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.244 76 G C 0.059 174.963 174.900 0.006 0.000 1.022 76 G CA 0.205 45.308 45.100 0.006 0.000 0.741 76 G HN 0.604 nan 8.290 nan 0.000 0.508 77 T N 1.360 115.920 114.554 0.009 0.000 2.901 77 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 77 T C 0.814 175.520 174.700 0.010 0.000 1.012 77 T CA 0.881 62.987 62.100 0.009 0.000 1.135 77 T CB 1.302 70.178 68.868 0.013 0.000 0.936 77 T HN 1.017 nan 8.240 nan 0.000 0.539 78 T N 0.463 115.021 114.554 0.008 0.000 2.901 78 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 78 T C 1.145 175.849 174.700 0.006 0.000 1.084 78 T CA -1.049 61.055 62.100 0.007 0.000 1.008 78 T CB 1.357 70.226 68.868 0.002 0.000 1.170 78 T HN 0.317 nan 8.240 nan 0.000 0.509 79 M N 1.157 120.761 119.600 0.006 0.000 2.082 79 M HA -0.074 4.406 4.480 -0.000 0.000 0.258 79 M C 1.278 177.577 176.300 -0.003 0.000 1.069 79 M CA 1.961 57.264 55.300 0.004 0.000 1.102 79 M CB -1.282 31.319 32.600 0.001 0.000 1.336 79 M HN 0.725 nan 8.290 nan 0.000 0.404 80 D N -0.110 120.287 120.400 -0.006 0.000 2.144 80 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 80 D C 1.941 178.236 176.300 -0.008 0.000 0.984 80 D CA 1.694 55.689 54.000 -0.009 0.000 0.834 80 D CB -0.326 40.469 40.800 -0.009 0.000 0.955 80 D HN 0.523 nan 8.370 nan 0.000 0.465 81 A N 0.250 123.067 122.820 -0.005 0.000 1.968 81 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 81 A C 2.445 180.025 177.584 -0.007 0.000 1.169 81 A CA 0.713 52.747 52.037 -0.005 0.000 0.638 81 A CB -0.461 18.537 19.000 -0.003 0.000 0.812 81 A HN 0.127 nan 8.150 nan 0.000 0.446 82 V N 0.352 120.263 119.914 -0.005 0.000 2.343 82 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 82 V C 2.536 178.623 176.094 -0.012 0.000 1.051 82 V CA 1.911 64.207 62.300 -0.007 0.000 1.036 82 V CB -0.789 31.033 31.823 -0.003 0.000 0.654 82 V HN 0.569 nan 8.190 nan 0.000 0.451 83 L N -0.186 121.030 121.223 -0.013 0.000 2.093 83 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 83 L C 2.586 179.444 176.870 -0.019 0.000 1.085 83 L CA 1.951 56.780 54.840 -0.018 0.000 0.755 83 L CB -0.583 41.464 42.059 -0.020 0.000 0.904 83 L HN 0.427 nan 8.230 nan 0.000 0.435 84 E N 0.194 120.385 120.200 -0.016 0.000 2.110 84 E HA -0.275 4.074 4.350 -0.000 0.000 0.193 84 E C 2.301 178.892 176.600 -0.015 0.000 0.988 84 E CA 1.151 57.542 56.400 -0.015 0.000 0.804 84 E CB -0.006 29.687 29.700 -0.012 0.000 0.745 84 E HN 0.295 nan 8.360 nan 0.000 0.458 85 M N 0.629 120.221 119.600 -0.014 0.000 2.156 85 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 85 M C 1.952 178.242 176.300 -0.016 0.000 1.067 85 M CA 1.361 56.652 55.300 -0.014 0.000 1.131 85 M CB -0.459 32.133 32.600 -0.013 0.000 1.368 85 M HN 0.255 nan 8.290 nan 0.000 0.416 86 L N -0.125 121.087 121.223 -0.019 0.000 2.046 86 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 86 L C 2.769 179.626 176.870 -0.022 0.000 1.077 86 L CA 1.405 56.233 54.840 -0.021 0.000 0.747 86 L CB -0.694 41.350 42.059 -0.025 0.000 0.896 86 L HN 0.372 nan 8.230 nan 0.000 0.432 87 R N 0.341 120.827 120.500 -0.023 0.000 2.127 87 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 87 R C 2.003 178.291 176.300 -0.019 0.000 1.134 87 R CA 1.644 57.729 56.100 -0.024 0.000 0.975 87 R CB 0.001 30.287 30.300 -0.024 0.000 0.865 87 R HN 0.451 nan 8.270 nan 0.000 0.447 88 E N -0.874 119.317 120.200 -0.015 0.000 2.122 88 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 88 E C 1.843 178.437 176.600 -0.011 0.000 0.977 88 E CA 1.095 57.488 56.400 -0.012 0.000 0.820 88 E CB 0.340 30.034 29.700 -0.011 0.000 0.770 88 E HN 0.152 nan 8.360 nan 0.000 0.462 89 V N 1.138 121.045 119.914 -0.012 0.000 2.575 89 V HA -0.173 3.946 4.120 -0.000 0.000 0.242 89 V C 2.628 178.717 176.094 -0.008 0.000 1.045 89 V CA 1.733 64.027 62.300 -0.010 0.000 1.065 89 V CB -0.462 31.354 31.823 -0.013 0.000 0.717 89 V HN 0.443 nan 8.190 nan 0.000 0.467 90 T N -0.115 114.434 114.554 -0.008 0.000 2.680 90 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 90 T C -0.076 174.628 174.700 0.007 0.000 1.033 90 T CA 2.187 64.287 62.100 0.000 0.000 1.152 90 T CB -2.049 66.817 68.868 -0.003 0.000 0.859 90 T HN 0.415 nan 8.240 nan 0.000 0.452 91 P HA 0.044 nan 4.420 nan 0.000 0.222 91 P C 1.286 178.589 177.300 0.004 0.000 1.147 91 P CA 0.997 64.099 63.100 0.004 0.000 0.790 91 P CB -0.137 31.562 31.700 -0.002 0.000 0.780 92 E N -1.019 119.181 120.200 0.001 0.000 2.318 92 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 92 E C 0.378 176.977 176.600 -0.001 0.000 0.998 92 E CA 0.006 56.405 56.400 -0.000 0.000 0.859 92 E CB -0.047 29.652 29.700 -0.003 0.000 0.812 92 E HN 0.270 nan 8.360 nan 0.000 0.492 93 L N 1.563 122.786 121.223 0.001 0.000 2.305 93 L HA 0.129 4.469 4.340 -0.000 0.000 0.281 93 L C 1.518 178.388 176.870 0.000 0.000 1.085 93 L CA -0.345 54.494 54.840 -0.002 0.000 0.813 93 L CB 1.302 43.359 42.059 -0.004 0.000 1.157 93 L HN 0.047 nan 8.230 nan 0.000 0.436 94 S N 0.841 116.536 115.700 -0.008 0.000 2.496 94 S HA -0.022 4.447 4.470 -0.000 0.000 0.224 94 S C 0.707 175.293 174.600 -0.024 0.000 0.996 94 S CA -0.272 57.921 58.200 -0.012 0.000 0.927 94 S CB -0.235 62.958 63.200 -0.012 0.000 0.774 94 S HN 0.773 nan 8.310 nan 0.000 0.524 95 C N 1.139 120.422 119.300 -0.029 0.000 2.470 95 C HA 0.852 5.311 4.460 -0.000 0.000 0.341 95 C C -2.767 172.202 174.990 -0.035 0.000 1.190 95 C CA -2.790 56.199 59.018 -0.048 0.000 1.904 95 C CB 1.379 29.083 27.740 -0.061 0.000 2.354 95 C HN 0.254 nan 8.230 nan 0.000 0.509 96 P HA 0.318 nan 4.420 nan 0.000 0.278 96 P C -0.691 176.628 177.300 0.033 0.000 1.238 96 P CA 0.079 63.174 63.100 -0.008 0.000 0.794 96 P CB 0.924 32.523 31.700 -0.168 0.000 0.955 97 V N 3.324 123.292 119.914 0.089 0.000 2.439 97 V HA 0.212 4.331 4.120 -0.000 0.000 0.282 97 V C 0.434 176.565 176.094 0.061 0.000 1.039 97 V CA -0.592 61.736 62.300 0.046 0.000 0.913 97 V CB 1.776 33.611 31.823 0.022 0.000 0.983 97 V HN 0.257 nan 8.190 nan 0.000 0.460 98 V N 6.062 125.999 119.914 0.039 0.000 2.334 98 V HA 0.344 4.464 4.120 -0.000 0.000 0.281 98 V C -0.170 175.941 176.094 0.029 0.000 1.016 98 V CA -0.528 61.794 62.300 0.037 0.000 0.832 98 V CB 1.447 33.297 31.823 0.045 0.000 0.999 98 V HN 0.644 nan 8.190 nan 0.000 0.439 99 L N 5.791 127.027 121.223 0.022 0.000 2.331 99 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 99 L C -0.325 176.578 176.870 0.054 0.000 1.106 99 L CA 0.407 55.264 54.840 0.029 0.000 0.824 99 L CB 1.029 43.097 42.059 0.015 0.000 1.142 99 L HN 0.629 nan 8.230 nan 0.000 0.443 100 L N 4.618 125.898 121.223 0.095 0.000 2.282 100 L HA 0.655 4.994 4.340 -0.000 0.000 0.288 100 L C -0.426 176.510 176.870 0.109 0.000 1.033 100 L CA 0.118 55.026 54.840 0.115 0.000 0.807 100 L CB 1.381 43.568 42.059 0.213 0.000 1.209 100 L HN 0.725 nan 8.230 nan 0.000 0.423 101 S N 2.822 118.560 115.700 0.064 0.000 2.541 101 S HA 0.517 4.987 4.470 -0.000 0.000 0.271 101 S C -0.996 173.643 174.600 0.065 0.000 1.133 101 S CA -0.532 57.736 58.200 0.113 0.000 0.876 101 S CB 0.869 64.123 63.200 0.091 0.000 1.105 101 S HN 0.446 nan 8.310 nan 0.000 0.470 102 Y N 2.111 122.447 120.300 0.059 0.000 2.330 102 Y HA 0.191 4.740 4.550 -0.000 0.000 0.341 102 Y C 1.332 177.307 175.900 0.125 0.000 1.278 102 Y CA 0.290 58.435 58.100 0.076 0.000 1.453 102 Y CB 0.196 38.688 38.460 0.052 0.000 1.342 102 Y HN 0.870 nan 8.280 nan 0.000 0.590 103 Y N 1.167 121.554 120.300 0.145 0.000 2.220 103 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 103 Y C 1.973 177.927 175.900 0.089 0.000 1.129 103 Y CA 1.496 59.648 58.100 0.086 0.000 1.161 103 Y CB 0.006 38.508 38.460 0.070 0.000 0.997 103 Y HN 0.424 nan 8.280 nan 0.000 0.522 104 K N 0.341 120.793 120.400 0.086 0.000 2.044 104 K HA -0.142 4.177 4.320 -0.000 0.000 0.210 104 K C -0.384 176.136 176.600 -0.133 0.000 1.049 104 K CA 1.804 58.045 56.287 -0.077 0.000 0.927 104 K CB -2.196 30.335 32.500 0.051 0.000 0.713 104 K HN 0.327 nan 8.250 nan 0.000 0.443 105 P HA -0.116 nan 4.420 nan 0.000 0.220 105 P C 1.391 178.637 177.300 -0.090 0.000 1.144 105 P CA 1.147 64.221 63.100 -0.043 0.000 0.800 105 P CB -0.161 31.547 31.700 0.014 0.000 0.772 106 I N -6.139 114.334 120.570 -0.162 0.000 4.035 106 I HA 0.190 4.360 4.170 -0.000 0.000 0.321 106 I C 2.163 178.114 176.117 -0.277 0.000 1.289 106 I CA 0.074 61.275 61.300 -0.166 0.000 1.236 106 I CB -0.572 37.376 38.000 -0.088 0.000 1.076 106 I HN -0.235 nan 8.210 nan 0.000 0.418 107 M N 2.090 121.350 119.600 -0.568 0.000 2.116 107 M HA -0.286 4.194 4.480 -0.000 0.000 0.255 107 M C 2.489 178.655 176.300 -0.224 0.000 1.075 107 M CA 3.230 58.162 55.300 -0.614 0.000 1.087 107 M CB -0.434 31.765 32.600 -0.667 0.000 1.340 107 M HN 0.415 nan 8.290 nan 0.000 0.402 108 F N 0.052 119.904 119.950 -0.164 0.000 2.325 108 F HA 0.297 4.824 4.527 -0.000 0.000 0.299 108 F C 1.678 177.437 175.800 -0.069 0.000 1.090 108 F CA 0.949 58.896 58.000 -0.088 0.000 1.392 108 F CB -1.754 37.209 39.000 -0.062 0.000 1.053 108 F HN 0.520 nan 8.300 nan 0.000 0.521 109 R N 1.048 121.501 120.500 -0.077 0.000 2.389 109 R HA 0.510 4.850 4.340 -0.000 0.000 0.295 109 R C 0.755 177.030 176.300 -0.041 0.000 1.075 109 R CA 0.086 56.154 56.100 -0.052 0.000 1.005 109 R CB -0.382 29.890 30.300 -0.045 0.000 0.987 109 R HN 1.034 nan 8.270 nan 0.000 0.452 110 S N 1.463 117.144 115.700 -0.033 0.000 2.558 110 S HA 0.065 4.534 4.470 -0.000 0.000 0.291 110 S C 0.924 175.503 174.600 -0.035 0.000 1.306 110 S CA -0.184 57.997 58.200 -0.031 0.000 1.056 110 S CB 0.088 63.270 63.200 -0.029 0.000 0.836 110 S HN 0.587 nan 8.310 nan 0.000 0.504 111 L N 4.215 125.415 121.223 -0.038 0.000 2.607 111 L HA 0.198 4.538 4.340 -0.000 0.000 0.228 111 L C 2.522 179.363 176.870 -0.049 0.000 1.123 111 L CA 0.401 55.216 54.840 -0.042 0.000 0.890 111 L CB -0.885 41.147 42.059 -0.044 0.000 1.103 111 L HN 0.895 nan 8.230 nan 0.000 0.468 112 A N 1.058 123.850 122.820 -0.047 0.000 1.940 112 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 112 A C 2.390 179.946 177.584 -0.047 0.000 1.190 112 A CA 2.249 54.257 52.037 -0.048 0.000 0.647 112 A CB -0.339 18.637 19.000 -0.040 0.000 0.821 112 A HN 0.388 nan 8.150 nan 0.000 0.457 113 K N -1.034 119.341 120.400 -0.041 0.000 2.243 113 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 113 K C 1.969 178.543 176.600 -0.043 0.000 1.051 113 K CA 1.019 57.283 56.287 -0.039 0.000 0.970 113 K CB -0.179 32.302 32.500 -0.032 0.000 0.755 113 K HN 0.607 nan 8.250 nan 0.000 0.465 114 M N 0.216 119.789 119.600 -0.046 0.000 2.156 114 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 114 M C 2.118 178.374 176.300 -0.073 0.000 1.067 114 M CA 1.240 56.510 55.300 -0.051 0.000 1.131 114 M CB -0.275 32.299 32.600 -0.043 0.000 1.368 114 M HN -0.111 nan 8.290 nan 0.000 0.416 115 K N 1.442 121.793 120.400 -0.081 0.000 2.032 115 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 115 K C 1.599 178.137 176.600 -0.103 0.000 1.048 115 K CA 1.830 58.053 56.287 -0.107 0.000 0.927 115 K CB -0.269 32.173 32.500 -0.097 0.000 0.712 115 K HN 0.387 nan 8.250 nan 0.000 0.441 116 E N -0.812 119.343 120.200 -0.075 0.000 2.160 116 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 116 E C 1.526 178.089 176.600 -0.062 0.000 0.991 116 E CA 1.096 57.459 56.400 -0.063 0.000 0.810 116 E CB -0.135 29.537 29.700 -0.047 0.000 0.742 116 E HN 0.453 nan 8.360 nan 0.000 0.466 117 A N -0.163 122.619 122.820 -0.063 0.000 2.251 117 A HA 0.299 4.618 4.320 -0.000 0.000 0.209 117 A C 1.653 179.196 177.584 -0.068 0.000 1.187 117 A CA 0.758 52.763 52.037 -0.054 0.000 0.823 117 A CB -0.005 18.969 19.000 -0.045 0.000 0.846 117 A HN 0.325 nan 8.150 nan 0.000 0.486 118 G N -1.573 107.163 108.800 -0.107 0.000 2.159 118 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 118 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 118 G C 0.147 174.930 174.900 -0.194 0.000 0.986 118 G CA -0.047 44.964 45.100 -0.148 0.000 0.651 118 G HN 0.694 nan 8.290 nan 0.000 0.523 119 V N 1.603 121.425 119.914 -0.152 0.000 2.655 119 V HA 0.243 4.362 4.120 -0.000 0.000 0.300 119 V C 1.569 177.538 176.094 -0.209 0.000 1.044 119 V CA 0.215 62.450 62.300 -0.108 0.000 1.095 119 V CB 1.150 32.935 31.823 -0.062 0.000 0.952 119 V HN 0.381 nan 8.190 nan 0.000 0.485 120 H N 2.589 121.643 119.070 -0.026 0.000 2.506 120 H HA 0.272 4.827 4.556 -0.000 0.000 0.289 120 H C 0.930 176.236 175.328 -0.036 0.000 1.009 120 H CA 0.964 56.995 56.048 -0.028 0.000 1.303 120 H CB 1.259 31.009 29.762 -0.021 0.000 1.453 120 H HN 0.722 nan 8.280 nan 0.000 0.526 121 G N 0.467 109.316 108.800 0.082 0.000 2.630 121 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 121 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 121 G C -1.772 173.122 174.900 -0.009 0.000 1.285 121 G CA -0.429 44.678 45.100 0.012 0.000 0.958 121 G HN 0.086 nan 8.290 nan 0.000 0.479 122 L N -0.236 120.968 121.223 -0.030 0.000 2.482 122 L HA 0.747 5.087 4.340 -0.000 0.000 0.263 122 L C -1.445 175.411 176.870 -0.024 0.000 0.957 122 L CA -0.639 54.193 54.840 -0.014 0.000 0.836 122 L CB 1.980 44.035 42.059 -0.006 0.000 1.324 122 L HN 0.469 nan 8.230 nan 0.000 0.406 123 I N 5.284 125.853 120.570 -0.002 0.000 2.447 123 I HA 0.495 4.665 4.170 -0.000 0.000 0.287 123 I C -0.991 175.121 176.117 -0.008 0.000 1.023 123 I CA -0.749 60.556 61.300 0.009 0.000 1.083 123 I CB 2.065 40.107 38.000 0.071 0.000 1.245 123 I HN 0.278 nan 8.210 nan 0.000 0.434 124 V N 8.845 128.743 119.914 -0.026 0.000 2.289 124 V HA 0.221 4.341 4.120 -0.000 0.000 0.272 124 V C -1.730 174.278 176.094 -0.143 0.000 1.026 124 V CA -1.118 61.149 62.300 -0.054 0.000 0.807 124 V CB 1.219 33.074 31.823 0.054 0.000 1.044 124 V HN 0.585 nan 8.190 nan 0.000 0.443 125 P HA -0.118 nan 4.420 nan 0.000 0.216 125 P C 0.788 177.933 177.300 -0.258 0.000 1.153 125 P CA 1.177 64.070 63.100 -0.344 0.000 0.848 125 P CB 0.163 31.499 31.700 -0.607 0.000 0.787 126 D N -0.874 119.371 120.400 -0.259 0.000 2.460 126 D HA 0.035 4.675 4.640 -0.000 0.000 0.229 126 D C 0.282 176.572 176.300 -0.017 0.000 1.170 126 D CA -0.630 53.345 54.000 -0.042 0.000 0.827 126 D CB -0.956 39.925 40.800 0.135 0.000 0.973 126 D HN 0.014 nan 8.370 nan 0.000 0.496 127 L N 1.568 122.747 121.223 -0.074 0.000 2.559 127 L HA 0.209 4.549 4.340 -0.000 0.000 0.274 127 L C -2.264 174.476 176.870 -0.216 0.000 1.205 127 L CA -1.004 53.733 54.840 -0.172 0.000 0.907 127 L CB -0.049 41.956 42.059 -0.090 0.000 1.153 127 L HN -0.148 nan 8.230 nan 0.000 0.490 128 P HA 0.018 nan 4.420 nan 0.000 0.268 128 P C -0.189 176.970 177.300 -0.235 0.000 1.205 128 P CA 0.052 62.960 63.100 -0.321 0.000 0.771 128 P CB 0.244 31.663 31.700 -0.468 0.000 0.858 129 Y N 2.127 122.375 120.300 -0.086 0.000 2.207 129 Y HA -0.168 4.381 4.550 -0.001 0.000 0.287 129 Y C 1.832 177.705 175.900 -0.045 0.000 1.156 129 Y CA 1.208 59.275 58.100 -0.055 0.000 1.182 129 Y CB -1.527 36.911 38.460 -0.036 0.000 0.979 129 Y HN 0.114 nan 8.280 nan 0.000 0.521 130 V N 0.791 120.150 119.914 -0.924 0.000 2.594 130 V HA -0.167 3.952 4.120 -0.000 0.000 0.253 130 V C 2.276 178.247 176.094 -0.205 0.000 1.069 130 V CA 1.866 63.836 62.300 -0.551 0.000 1.082 130 V CB -0.805 30.642 31.823 -0.627 0.000 0.680 130 V HN 0.702 nan 8.190 nan 0.000 0.469 131 A N -1.738 120.954 122.820 -0.213 0.000 2.343 131 A HA 0.556 4.876 4.320 -0.000 0.000 0.223 131 A C 2.121 179.689 177.584 -0.027 0.000 1.214 131 A CA 0.914 52.887 52.037 -0.107 0.000 0.900 131 A CB -0.121 18.749 19.000 -0.218 0.000 0.942 131 A HN 0.548 nan 8.150 nan 0.000 0.507 132 A N -0.222 122.586 122.820 -0.020 0.000 1.877 132 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 132 A C 1.941 179.610 177.584 0.143 0.000 1.186 132 A CA 2.071 54.131 52.037 0.038 0.000 0.620 132 A CB -0.866 18.157 19.000 0.039 0.000 0.822 132 A HN 0.677 nan 8.150 nan 0.000 0.443 133 H N 0.043 119.149 119.070 0.061 0.000 2.353 133 H HA -0.075 4.482 4.556 0.001 0.000 0.300 133 H C 2.387 177.856 175.328 0.235 0.000 1.090 133 H CA 1.984 58.106 56.048 0.124 0.000 1.327 133 H CB -0.101 29.692 29.762 0.051 0.000 1.383 133 H HN 0.413 nan 8.280 nan 0.000 0.508 134 S N 0.088 115.903 115.700 0.191 0.000 2.359 134 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 134 S C 2.261 176.915 174.600 0.090 0.000 1.035 134 S CA 1.268 59.544 58.200 0.127 0.000 1.018 134 S CB -0.427 62.846 63.200 0.120 0.000 0.876 134 S HN 0.403 nan 8.310 nan 0.000 0.448 135 L N -0.384 120.910 121.223 0.118 0.000 2.093 135 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 135 L C 2.192 179.114 176.870 0.088 0.000 1.085 135 L CA 1.465 56.371 54.840 0.109 0.000 0.755 135 L CB -0.377 41.769 42.059 0.146 0.000 0.904 135 L HN 0.568 nan 8.230 nan 0.000 0.435 136 W N 0.500 121.745 121.300 -0.091 0.000 2.338 136 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 136 W C 2.525 178.948 176.519 -0.160 0.000 1.212 136 W CA 2.001 59.270 57.345 -0.127 0.000 1.264 136 W CB -0.273 29.094 29.460 -0.155 0.000 1.142 136 W HN -0.007 nan 8.180 nan 0.000 0.512 137 S N 0.321 115.917 115.700 -0.173 0.000 2.368 137 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 137 S C 1.641 176.057 174.600 -0.307 0.000 1.029 137 S CA 1.459 59.426 58.200 -0.389 0.000 0.988 137 S CB -0.459 62.666 63.200 -0.125 0.000 0.838 137 S HN 0.291 nan 8.310 nan 0.000 0.462 138 E N 1.191 121.295 120.200 -0.160 0.000 2.106 138 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 138 E C 2.248 178.757 176.600 -0.152 0.000 0.984 138 E CA 0.960 57.289 56.400 -0.119 0.000 0.806 138 E CB -0.288 29.384 29.700 -0.048 0.000 0.750 138 E HN 0.461 nan 8.360 nan 0.000 0.458 139 A N 1.245 123.956 122.820 -0.181 0.000 1.872 139 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 139 A C 2.133 179.567 177.584 -0.249 0.000 1.187 139 A CA 1.746 53.679 52.037 -0.174 0.000 0.614 139 A CB -0.317 18.604 19.000 -0.132 0.000 0.826 139 A HN 0.053 nan 8.150 nan 0.000 0.442 140 K N 0.629 120.774 120.400 -0.426 0.000 2.034 140 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 140 K C 1.588 178.025 176.600 -0.271 0.000 1.051 140 K CA 2.187 58.206 56.287 -0.447 0.000 0.931 140 K CB -0.470 31.560 32.500 -0.782 0.000 0.715 140 K HN 0.448 nan 8.250 nan 0.000 0.446 141 N N 0.740 119.295 118.700 -0.243 0.000 2.348 141 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 141 N C 0.441 175.879 175.510 -0.120 0.000 1.019 141 N CA 0.958 53.913 53.050 -0.158 0.000 0.880 141 N CB -0.161 38.245 38.487 -0.135 0.000 0.965 141 N HN 0.334 nan 8.380 nan 0.000 0.437 142 N N 0.649 119.276 118.700 -0.123 0.000 2.235 142 N HA 0.063 4.803 4.740 -0.000 0.000 0.209 142 N C -0.527 174.925 175.510 -0.097 0.000 1.122 142 N CA -0.045 52.946 53.050 -0.098 0.000 0.845 142 N CB 0.325 38.761 38.487 -0.086 0.000 1.004 142 N HN 0.048 nan 8.380 nan 0.000 0.499 143 N N 0.649 119.285 118.700 -0.105 0.000 2.747 143 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 143 N C -1.224 174.245 175.510 -0.068 0.000 1.107 143 N CA 0.624 53.625 53.050 -0.081 0.000 0.707 143 N CB -0.998 37.451 38.487 -0.063 0.000 1.054 143 N HN 0.198 nan 8.380 nan 0.000 0.555 144 L N 0.961 122.133 121.223 -0.085 0.000 2.334 144 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 144 L C 0.704 177.538 176.870 -0.061 0.000 1.014 144 L CA -0.460 54.343 54.840 -0.061 0.000 0.815 144 L CB 1.441 43.458 42.059 -0.070 0.000 1.268 144 L HN 0.015 nan 8.230 nan 0.000 0.428 145 E N 2.574 122.759 120.200 -0.025 0.000 2.200 145 E HA 0.279 4.628 4.350 -0.000 0.000 0.283 145 E C -0.806 175.773 176.600 -0.034 0.000 1.015 145 E CA -0.774 55.610 56.400 -0.026 0.000 0.819 145 E CB 1.950 31.644 29.700 -0.010 0.000 1.081 145 E HN 0.236 nan 8.360 nan 0.000 0.397 146 L N 4.787 126.006 121.223 -0.006 0.000 2.282 146 L HA 0.166 4.505 4.340 -0.000 0.000 0.287 146 L C -0.965 175.894 176.870 -0.018 0.000 1.075 146 L CA -0.468 54.380 54.840 0.013 0.000 0.839 146 L CB 0.796 42.905 42.059 0.084 0.000 1.219 146 L HN 0.254 nan 8.230 nan 0.000 0.434 147 V N 6.722 126.570 119.914 -0.111 0.000 2.508 147 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 147 V C 0.476 176.514 176.094 -0.094 0.000 1.041 147 V CA -0.240 61.926 62.300 -0.223 0.000 1.016 147 V CB 0.856 32.366 31.823 -0.522 0.000 0.984 147 V HN 0.583 nan 8.190 nan 0.000 0.478 148 L N 5.608 126.804 121.223 -0.045 0.000 2.322 148 L HA 0.519 4.859 4.340 -0.000 0.000 0.279 148 L C -0.065 176.844 176.870 0.064 0.000 1.036 148 L CA -0.606 54.243 54.840 0.014 0.000 0.807 148 L CB 1.542 43.610 42.059 0.015 0.000 1.226 148 L HN 0.411 nan 8.230 nan 0.000 0.433 149 L N 1.685 122.934 121.223 0.043 0.000 2.426 149 L HA 0.291 4.631 4.340 -0.000 0.000 0.271 149 L C 0.382 177.256 176.870 0.007 0.000 1.169 149 L CA 0.349 55.190 54.840 0.001 0.000 0.836 149 L CB 1.133 43.143 42.059 -0.081 0.000 1.112 149 L HN 0.609 nan 8.230 nan 0.000 0.465 150 T N 0.930 115.490 114.554 0.011 0.000 2.906 150 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 150 T C -0.480 174.231 174.700 0.019 0.000 1.075 150 T CA -0.343 61.767 62.100 0.016 0.000 1.005 150 T CB 1.797 70.686 68.868 0.034 0.000 1.136 150 T HN 0.833 nan 8.240 nan 0.000 0.498 151 T N 0.865 115.437 114.554 0.031 0.000 2.883 151 T HA 0.626 4.976 4.350 -0.000 0.000 0.296 151 T C -2.286 172.448 174.700 0.055 0.000 1.117 151 T CA -1.616 60.517 62.100 0.054 0.000 1.006 151 T CB 1.418 70.303 68.868 0.028 0.000 1.191 151 T HN 0.325 nan 8.240 nan 0.000 0.508 152 P HA 0.157 nan 4.420 nan 0.000 0.226 152 P C 1.333 178.639 177.300 0.010 0.000 1.153 152 P CA 0.703 63.822 63.100 0.032 0.000 0.777 152 P CB -0.252 31.451 31.700 0.005 0.000 0.794 153 A N -0.591 122.234 122.820 0.008 0.000 2.119 153 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 153 A C 1.187 178.773 177.584 0.002 0.000 1.153 153 A CA 0.360 52.399 52.037 0.003 0.000 0.692 153 A CB -0.936 18.067 19.000 0.006 0.000 0.799 153 A HN 0.138 nan 8.150 nan 0.000 0.458 154 I N 1.662 122.236 120.570 0.007 0.000 2.416 154 I HA 0.163 4.332 4.170 -0.000 0.000 0.288 154 I C -2.128 173.987 176.117 -0.003 0.000 1.051 154 I CA -1.973 59.328 61.300 0.001 0.000 1.375 154 I CB 0.962 38.966 38.000 0.006 0.000 1.407 154 I HN 0.069 nan 8.210 nan 0.000 0.516 155 P HA -0.022 nan 4.420 nan 0.000 0.268 155 P C 0.574 177.868 177.300 -0.010 0.000 1.208 155 P CA -0.089 63.003 63.100 -0.012 0.000 0.777 155 P CB 0.719 32.407 31.700 -0.019 0.000 0.875 156 E N 1.455 121.650 120.200 -0.009 0.000 2.065 156 E HA -0.288 4.062 4.350 -0.000 0.000 0.201 156 E C 1.123 177.717 176.600 -0.011 0.000 1.016 156 E CA 2.169 58.564 56.400 -0.008 0.000 0.818 156 E CB -0.607 29.088 29.700 -0.009 0.000 0.749 156 E HN 0.377 nan 8.360 nan 0.000 0.453 157 D N -0.538 119.853 120.400 -0.016 0.000 2.144 157 D HA -0.136 4.503 4.640 -0.000 0.000 0.199 157 D C 1.988 178.274 176.300 -0.022 0.000 0.984 157 D CA 0.860 54.849 54.000 -0.019 0.000 0.834 157 D CB -0.130 40.656 40.800 -0.023 0.000 0.955 157 D HN 0.172 nan 8.370 nan 0.000 0.465 158 R N 0.045 120.532 120.500 -0.023 0.000 2.093 158 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 158 R C 2.194 178.485 176.300 -0.016 0.000 1.101 158 R CA 0.208 56.293 56.100 -0.025 0.000 0.979 158 R CB -0.558 29.725 30.300 -0.029 0.000 0.877 158 R HN 0.261 nan 8.270 nan 0.000 0.441 159 M N 1.613 121.208 119.600 -0.008 0.000 2.106 159 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 159 M C 1.524 177.824 176.300 0.000 0.000 1.068 159 M CA 1.837 57.137 55.300 0.002 0.000 1.100 159 M CB -0.285 32.320 32.600 0.009 0.000 1.351 159 M HN 0.002 nan 8.290 nan 0.000 0.404 160 K N 0.004 120.401 120.400 -0.005 0.000 2.026 160 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 160 K C 1.819 178.410 176.600 -0.015 0.000 1.048 160 K CA 1.814 58.097 56.287 -0.007 0.000 0.929 160 K CB -0.263 32.230 32.500 -0.010 0.000 0.713 160 K HN 0.514 nan 8.250 nan 0.000 0.439 161 E N 0.806 120.992 120.200 -0.024 0.000 2.097 161 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 161 E C 2.047 178.623 176.600 -0.039 0.000 1.000 161 E CA 1.230 57.606 56.400 -0.039 0.000 0.804 161 E CB -0.215 29.458 29.700 -0.045 0.000 0.740 161 E HN 0.289 nan 8.360 nan 0.000 0.454 162 I N 1.164 121.721 120.570 -0.023 0.000 2.179 162 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 162 I C 2.906 179.019 176.117 -0.006 0.000 1.088 162 I CA 1.663 62.955 61.300 -0.014 0.000 1.357 162 I CB -0.716 37.284 38.000 0.001 0.000 1.051 162 I HN 0.255 nan 8.210 nan 0.000 0.409 163 T N -0.955 113.601 114.554 0.005 0.000 2.759 163 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 163 T C 1.832 176.537 174.700 0.008 0.000 1.042 163 T CA 1.249 63.359 62.100 0.017 0.000 1.140 163 T CB -0.392 68.490 68.868 0.024 0.000 0.864 163 T HN 0.304 nan 8.240 nan 0.000 0.455 164 K N 1.319 121.713 120.400 -0.010 0.000 2.097 164 K HA 0.156 4.475 4.320 -0.000 0.000 0.206 164 K C 2.724 179.302 176.600 -0.038 0.000 1.049 164 K CA 1.233 57.509 56.287 -0.020 0.000 0.933 164 K CB -0.362 32.117 32.500 -0.036 0.000 0.717 164 K HN 0.498 nan 8.250 nan 0.000 0.442 165 A N 0.853 123.631 122.820 -0.070 0.000 2.021 165 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 165 A C 1.285 178.860 177.584 -0.015 0.000 1.163 165 A CA 0.248 52.207 52.037 -0.129 0.000 0.676 165 A CB -0.006 18.883 19.000 -0.185 0.000 0.818 165 A HN 0.166 nan 8.150 nan 0.000 0.453 166 S N 0.568 116.276 115.700 0.013 0.000 2.579 166 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 166 S C -0.266 174.371 174.600 0.061 0.000 1.345 166 S CA -0.230 57.992 58.200 0.036 0.000 1.031 166 S CB 0.183 63.392 63.200 0.016 0.000 0.892 166 S HN 0.471 nan 8.310 nan 0.000 0.529 167 E N 1.066 121.293 120.200 0.044 0.000 2.336 167 E HA 0.525 4.875 4.350 -0.000 0.000 0.267 167 E C 0.881 177.450 176.600 -0.052 0.000 0.906 167 E CA -0.223 56.199 56.400 0.036 0.000 0.781 167 E CB 1.301 31.043 29.700 0.070 0.000 1.261 167 E HN 0.852 nan 8.360 nan 0.000 0.436 168 G N 1.538 110.330 108.800 -0.013 0.000 4.655 168 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 168 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 168 G C -0.010 174.965 174.900 0.126 0.000 1.403 168 G CA 0.711 45.809 45.100 -0.003 0.000 0.931 168 G HN 0.579 nan 8.290 nan 0.000 0.654 169 F N -1.788 118.159 119.950 -0.005 0.000 2.711 169 F HA 0.778 5.306 4.527 0.000 0.000 0.313 169 F C -0.334 175.482 175.800 0.028 0.000 1.141 169 F CA -1.518 56.481 58.000 -0.002 0.000 0.941 169 F CB 1.274 40.252 39.000 -0.037 0.000 1.349 169 F HN 0.296 nan 8.300 nan 0.000 0.464 170 V N 2.028 122.106 119.914 0.274 0.000 2.461 170 V HA 0.140 4.260 4.120 -0.000 0.000 0.275 170 V C -1.059 175.278 176.094 0.406 0.000 1.047 170 V CA -0.404 62.026 62.300 0.216 0.000 0.955 170 V CB 0.766 32.675 31.823 0.143 0.000 0.988 170 V HN 0.649 nan 8.190 nan 0.000 0.471 171 Y N 6.430 126.835 120.300 0.176 0.000 2.504 171 Y HA 0.508 5.058 4.550 -0.001 0.000 0.339 171 Y C -0.422 175.526 175.900 0.079 0.000 0.974 171 Y CA -2.004 56.227 58.100 0.220 0.000 1.232 171 Y CB 1.346 39.924 38.460 0.196 0.000 1.108 171 Y HN 0.577 nan 8.280 nan 0.000 0.509 172 L N 8.655 129.986 121.223 0.180 0.000 2.283 172 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 172 L C -0.648 176.113 176.870 -0.181 0.000 1.073 172 L CA -0.262 54.559 54.840 -0.032 0.000 0.822 172 L CB 0.143 42.157 42.059 -0.075 0.000 1.186 172 L HN 0.355 nan 8.230 nan 0.000 0.436 173 V N 1.926 121.781 119.914 -0.098 0.000 3.155 173 V HA 0.932 5.052 4.120 -0.000 0.000 0.313 173 V C -0.440 175.817 176.094 0.271 0.000 1.162 173 V CA -0.461 61.835 62.300 -0.007 0.000 1.048 173 V CB 1.705 33.337 31.823 -0.319 0.000 1.092 173 V HN 0.840 nan 8.190 nan 0.000 0.447 174 S N -1.051 114.797 115.700 0.246 0.000 2.541 174 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 174 S C 0.156 174.770 174.600 0.023 0.000 1.133 174 S CA 0.042 58.285 58.200 0.071 0.000 0.876 174 S CB 1.820 64.966 63.200 -0.090 0.000 1.105 174 S HN 2.086 nan 8.310 nan 0.000 0.470 175 V N 1.150 121.066 119.914 0.004 0.000 3.406 175 V HA 0.415 4.534 4.120 -0.000 0.000 0.263 175 V C 0.302 176.394 176.094 -0.002 0.000 1.172 175 V CA 0.243 62.551 62.300 0.013 0.000 1.140 175 V CB -0.663 31.183 31.823 0.037 0.000 0.784 175 V HN 0.648 nan 8.190 nan 0.000 0.467 176 N N 2.337 121.017 118.700 -0.033 0.000 2.479 176 N HA 0.458 5.197 4.740 -0.000 0.000 0.285 176 N C 0.425 175.888 175.510 -0.079 0.000 1.075 176 N CA 0.567 53.585 53.050 -0.053 0.000 0.967 176 N CB 1.688 40.133 38.487 -0.070 0.000 1.137 176 N HN 0.469 nan 8.380 nan 0.000 0.472 177 G N -0.151 108.617 108.800 -0.053 0.000 2.491 177 G HA2 0.274 4.234 3.960 -0.000 0.000 0.242 177 G HA3 0.274 4.234 3.960 -0.000 0.000 0.242 177 G C 0.964 175.806 174.900 -0.097 0.000 1.266 177 G CA -0.420 44.650 45.100 -0.051 0.000 0.844 177 G HN 0.440 nan 8.290 nan 0.000 0.571 178 V N -0.519 119.330 119.914 -0.109 0.000 3.253 178 V HA 0.383 4.503 4.120 -0.000 0.000 0.320 178 V C 0.662 176.713 176.094 -0.072 0.000 1.442 178 V CA 0.517 62.733 62.300 -0.139 0.000 1.097 178 V CB -0.530 31.134 31.823 -0.266 0.000 1.008 178 V HN 0.854 nan 8.190 nan 0.000 0.463 179 T N -1.854 112.673 114.554 -0.045 0.000 2.912 179 T HA 0.825 5.175 4.350 -0.000 0.000 0.288 179 T C 0.301 174.987 174.700 -0.023 0.000 1.030 179 T CA 0.050 62.123 62.100 -0.044 0.000 1.020 179 T CB 1.783 70.629 68.868 -0.037 0.000 1.056 179 T HN 0.586 nan 8.240 nan 0.000 0.480 180 G N 0.869 109.659 108.800 -0.017 0.000 2.552 180 G HA2 0.590 4.550 3.960 -0.000 0.000 0.318 180 G HA3 0.590 4.550 3.960 -0.000 0.000 0.318 180 G C -1.403 173.504 174.900 0.011 0.000 1.240 180 G CA -1.730 43.367 45.100 -0.004 0.000 1.002 180 G HN 0.596 nan 8.290 nan 0.000 0.493 181 P HA -0.001 nan 4.420 nan 0.000 0.222 181 P C 0.984 178.300 177.300 0.027 0.000 1.153 181 P CA 0.568 63.679 63.100 0.018 0.000 0.798 181 P CB 0.302 32.010 31.700 0.013 0.000 0.796 182 R N 0.181 120.698 120.500 0.029 0.000 2.547 182 R HA 0.459 4.799 4.340 -0.000 0.000 0.258 182 R C 0.769 177.106 176.300 0.061 0.000 1.115 182 R CA 0.373 56.496 56.100 0.038 0.000 1.152 182 R CB -0.525 29.795 30.300 0.034 0.000 1.221 182 R HN -0.018 nan 8.270 nan 0.000 0.539 183 A N 0.832 123.693 122.820 0.069 0.000 2.832 183 A HA -0.202 4.118 4.320 -0.000 0.000 0.280 183 A C -0.460 177.224 177.584 0.167 0.000 1.464 183 A CA 0.641 52.751 52.037 0.123 0.000 0.804 183 A CB -1.719 17.364 19.000 0.138 0.000 1.020 183 A HN 0.478 nan 8.150 nan 0.000 0.563 184 N N -0.684 118.048 118.700 0.053 0.000 2.492 184 N HA 0.519 5.258 4.740 -0.000 0.000 0.289 184 N C 0.152 175.557 175.510 -0.175 0.000 1.133 184 N CA -0.228 52.804 53.050 -0.030 0.000 0.961 184 N CB 1.431 39.938 38.487 0.034 0.000 1.186 184 N HN 0.207 nan 8.380 nan 0.000 0.493 185 V N 1.857 121.598 119.914 -0.288 0.000 2.715 185 V HA 0.016 4.136 4.120 -0.000 0.000 0.299 185 V C 0.909 177.023 176.094 0.032 0.000 1.054 185 V CA -0.566 61.655 62.300 -0.132 0.000 1.077 185 V CB 0.395 32.192 31.823 -0.044 0.000 0.972 185 V HN 0.590 nan 8.190 nan 0.000 0.484 186 N N 6.026 124.737 118.700 0.020 0.000 2.483 186 N HA 0.140 4.880 4.740 -0.000 0.000 0.264 186 N C -1.544 173.984 175.510 0.030 0.000 1.197 186 N CA -1.719 51.335 53.050 0.007 0.000 0.927 186 N CB 1.547 40.008 38.487 -0.043 0.000 1.065 186 N HN 0.281 nan 8.380 nan 0.000 0.461 187 P HA -0.142 nan 4.420 nan 0.000 0.219 187 P C 0.907 178.077 177.300 -0.218 0.000 1.146 187 P CA 1.280 64.332 63.100 -0.081 0.000 0.808 187 P CB 0.089 31.766 31.700 -0.038 0.000 0.779 188 R N 0.133 120.546 120.500 -0.144 0.000 2.152 188 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 188 R C 1.992 178.190 176.300 -0.170 0.000 1.117 188 R CA 1.354 57.365 56.100 -0.148 0.000 0.981 188 R CB -1.861 28.376 30.300 -0.106 0.000 0.870 188 R HN 0.178 nan 8.270 nan 0.000 0.451 189 V N 0.963 120.784 119.914 -0.154 0.000 2.469 189 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 189 V C 2.120 178.115 176.094 -0.165 0.000 1.064 189 V CA 2.302 64.572 62.300 -0.050 0.000 1.066 189 V CB -0.352 31.565 31.823 0.157 0.000 0.667 189 V HN 0.578 nan 8.190 nan 0.000 0.461 190 E N -0.084 119.712 120.200 -0.673 0.000 2.110 190 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 190 E C 2.268 178.616 176.600 -0.420 0.000 0.988 190 E CA 1.529 57.335 56.400 -0.989 0.000 0.804 190 E CB -0.159 28.484 29.700 -1.761 0.000 0.745 190 E HN 0.708 nan 8.360 nan 0.000 0.458 191 S N 0.241 115.764 115.700 -0.294 0.000 2.377 191 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 191 S C 1.905 176.463 174.600 -0.069 0.000 1.030 191 S CA 0.425 58.532 58.200 -0.155 0.000 0.970 191 S CB -0.060 63.062 63.200 -0.130 0.000 0.830 191 S HN 0.252 nan 8.310 nan 0.000 0.473 192 L N 0.887 122.090 121.223 -0.033 0.000 2.012 192 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 192 L C 2.141 179.063 176.870 0.087 0.000 1.073 192 L CA 1.286 56.163 54.840 0.061 0.000 0.748 192 L CB -0.571 41.577 42.059 0.148 0.000 0.891 192 L HN 0.313 nan 8.230 nan 0.000 0.431 193 I N -0.778 119.844 120.570 0.088 0.000 2.202 193 I HA -0.282 3.887 4.170 -0.000 0.000 0.242 193 I C 2.637 178.775 176.117 0.035 0.000 1.091 193 I CA 1.023 62.365 61.300 0.070 0.000 1.368 193 I CB -0.160 37.901 38.000 0.102 0.000 1.058 193 I HN 0.250 nan 8.210 nan 0.000 0.410 194 Q N 1.006 120.808 119.800 0.003 0.000 2.224 194 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 194 Q C 1.893 177.895 176.000 0.002 0.000 0.970 194 Q CA 1.501 57.303 55.803 -0.002 0.000 0.865 194 Q CB -0.090 28.626 28.738 -0.035 0.000 0.922 194 Q HN 0.440 nan 8.270 nan 0.000 0.445 195 E N -1.303 118.898 120.200 0.001 0.000 2.153 195 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 195 E C 1.713 178.322 176.600 0.015 0.000 0.988 195 E CA 1.314 57.717 56.400 0.004 0.000 0.811 195 E CB 0.189 29.891 29.700 0.004 0.000 0.746 195 E HN 0.203 nan 8.360 nan 0.000 0.466 196 V N 1.162 121.091 119.914 0.026 0.000 2.379 196 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 196 V C 2.056 178.167 176.094 0.030 0.000 1.035 196 V CA 1.117 63.436 62.300 0.032 0.000 1.035 196 V CB -0.289 31.559 31.823 0.043 0.000 0.673 196 V HN 0.098 nan 8.190 nan 0.000 0.457 197 K N 0.712 121.130 120.400 0.030 0.000 2.160 197 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 197 K C 2.079 178.693 176.600 0.023 0.000 1.047 197 K CA 1.431 57.736 56.287 0.029 0.000 0.930 197 K CB -0.371 32.148 32.500 0.032 0.000 0.720 197 K HN 0.395 nan 8.250 nan 0.000 0.450 198 K N 1.184 121.594 120.400 0.017 0.000 2.147 198 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 198 K C 1.743 178.349 176.600 0.011 0.000 1.049 198 K CA 1.302 57.596 56.287 0.012 0.000 0.936 198 K CB 0.198 32.702 32.500 0.006 0.000 0.722 198 K HN 0.116 nan 8.250 nan 0.000 0.446 199 V N -3.076 116.846 119.914 0.013 0.000 3.621 199 V HA 0.202 4.322 4.120 -0.000 0.000 0.285 199 V C 0.386 176.489 176.094 0.015 0.000 1.346 199 V CA 0.042 62.349 62.300 0.011 0.000 1.104 199 V CB 0.613 32.441 31.823 0.008 0.000 0.913 199 V HN 0.125 nan 8.190 nan 0.000 0.432 200 T N -0.038 114.528 114.554 0.020 0.000 2.883 200 T HA 0.447 4.797 4.350 -0.000 0.000 0.301 200 T C -0.149 174.567 174.700 0.027 0.000 1.158 200 T CA -0.398 61.716 62.100 0.024 0.000 1.007 200 T CB 1.944 70.830 68.868 0.030 0.000 1.186 200 T HN 0.180 nan 8.240 nan 0.000 0.499 201 N N 1.554 120.271 118.700 0.028 0.000 2.236 201 N HA 0.184 4.924 4.740 -0.000 0.000 0.196 201 N C 0.039 175.571 175.510 0.036 0.000 1.114 201 N CA 0.024 53.092 53.050 0.029 0.000 0.859 201 N CB 0.411 38.913 38.487 0.025 0.000 0.982 201 N HN 0.485 nan 8.380 nan 0.000 0.493 202 K N 1.572 121.998 120.400 0.044 0.000 2.219 202 K HA 0.213 4.533 4.320 -0.000 0.000 0.258 202 K C -2.391 174.248 176.600 0.065 0.000 1.008 202 K CA -1.409 54.913 56.287 0.058 0.000 0.928 202 K CB 0.135 32.675 32.500 0.067 0.000 0.983 202 K HN -0.092 nan 8.250 nan 0.000 0.484 203 P HA 0.023 nan 4.420 nan 0.000 0.267 203 P C -0.865 176.495 177.300 0.101 0.000 1.209 203 P CA -0.133 63.009 63.100 0.070 0.000 0.763 203 P CB 0.516 32.257 31.700 0.068 0.000 0.816 204 V N 3.666 123.616 119.914 0.060 0.000 2.347 204 V HA 0.536 4.656 4.120 -0.000 0.000 0.280 204 V C 0.494 176.591 176.094 0.005 0.000 1.021 204 V CA -0.613 61.731 62.300 0.072 0.000 0.847 204 V CB 0.886 32.741 31.823 0.053 0.000 0.990 204 V HN 0.639 nan 8.190 nan 0.000 0.444 205 A N 5.201 128.014 122.820 -0.011 0.000 2.305 205 A HA 0.828 5.148 4.320 -0.000 0.000 0.322 205 A C -0.619 176.967 177.584 0.004 0.000 1.187 205 A CA -0.488 51.457 52.037 -0.154 0.000 0.825 205 A CB 1.337 19.947 19.000 -0.650 0.000 1.164 205 A HN 0.630 nan 8.150 nan 0.000 0.498 206 V N 1.848 121.723 119.914 -0.066 0.000 2.409 206 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 206 V C 0.715 176.746 176.094 -0.106 0.000 1.020 206 V CA 0.049 62.220 62.300 -0.214 0.000 0.848 206 V CB 1.791 33.430 31.823 -0.307 0.000 0.990 206 V HN 1.143 nan 8.190 nan 0.000 0.430 207 G N 3.290 112.042 108.800 -0.081 0.000 4.190 207 G HA2 0.419 4.379 3.960 -0.000 0.000 0.328 207 G HA3 0.419 4.379 3.960 -0.000 0.000 0.328 207 G C 0.030 175.004 174.900 0.124 0.000 1.364 207 G CA -0.131 45.037 45.100 0.113 0.000 1.259 207 G HN 0.705 nan 8.290 nan 0.000 0.525 208 F N 0.714 120.717 119.950 0.087 0.000 2.641 208 F HA 0.247 4.774 4.527 -0.001 0.000 0.302 208 F C 1.760 177.594 175.800 0.056 0.000 1.098 208 F CA -0.049 57.984 58.000 0.056 0.000 1.318 208 F CB 1.030 40.070 39.000 0.066 0.000 1.035 208 F HN 0.524 nan 8.300 nan 0.000 0.551 209 G N 1.604 110.542 108.800 0.230 0.000 2.142 209 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 209 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 209 G C -0.229 174.771 174.900 0.167 0.000 1.015 209 G CA -0.512 44.685 45.100 0.162 0.000 0.716 209 G HN 0.130 nan 8.290 nan 0.000 0.508 210 I N 1.336 122.021 120.570 0.193 0.000 2.336 210 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 210 I C 1.132 177.370 176.117 0.202 0.000 0.991 210 I CA 0.076 61.491 61.300 0.192 0.000 1.227 210 I CB 1.422 39.540 38.000 0.196 0.000 1.366 210 I HN 0.139 nan 8.210 nan 0.000 0.466 211 S N 4.141 119.968 115.700 0.212 0.000 2.593 211 S HA 0.211 4.681 4.470 -0.000 0.000 0.235 211 S C 0.569 175.311 174.600 0.236 0.000 1.059 211 S CA -0.400 57.951 58.200 0.253 0.000 0.953 211 S CB 0.430 63.766 63.200 0.225 0.000 0.897 211 S HN 0.426 nan 8.310 nan 0.000 0.507 212 K N 2.873 123.370 120.400 0.163 0.000 2.322 212 K HA 0.323 4.643 4.320 -0.000 0.000 0.283 212 K C -2.079 174.521 176.600 -0.001 0.000 1.042 212 K CA -2.578 53.737 56.287 0.047 0.000 0.958 212 K CB 0.218 32.645 32.500 -0.122 0.000 0.984 212 K HN -0.067 nan 8.250 nan 0.000 0.473 213 P HA -0.217 nan 4.420 nan 0.000 0.215 213 P C 1.151 178.397 177.300 -0.090 0.000 1.157 213 P CA 1.271 64.326 63.100 -0.075 0.000 0.874 213 P CB 0.331 31.980 31.700 -0.086 0.000 0.790 214 E N -1.274 118.847 120.200 -0.131 0.000 2.110 214 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 214 E C 1.885 178.451 176.600 -0.055 0.000 0.988 214 E CA 1.094 57.419 56.400 -0.125 0.000 0.804 214 E CB -0.325 29.271 29.700 -0.173 0.000 0.745 214 E HN 0.436 nan 8.360 nan 0.000 0.458 215 H N -0.938 118.098 119.070 -0.056 0.000 2.326 215 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 215 H C 2.283 177.570 175.328 -0.069 0.000 1.081 215 H CA 1.104 57.118 56.048 -0.057 0.000 1.334 215 H CB 0.274 30.039 29.762 0.004 0.000 1.385 215 H HN 0.045 nan 8.280 nan 0.000 0.504 216 V N 1.272 121.229 119.914 0.071 0.000 2.407 216 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 216 V C 2.032 178.100 176.094 -0.043 0.000 1.055 216 V CA 1.741 64.052 62.300 0.018 0.000 1.049 216 V CB -0.315 31.503 31.823 -0.009 0.000 0.662 216 V HN 0.376 nan 8.190 nan 0.000 0.455 217 K N -0.301 120.055 120.400 -0.074 0.000 2.057 217 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 217 K C 2.270 178.769 176.600 -0.170 0.000 1.049 217 K CA 1.597 57.820 56.287 -0.108 0.000 0.931 217 K CB -0.199 32.236 32.500 -0.108 0.000 0.714 217 K HN 0.333 nan 8.250 nan 0.000 0.440 218 Q N 0.966 120.624 119.800 -0.237 0.000 2.119 218 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 218 Q C 1.822 177.467 176.000 -0.592 0.000 0.972 218 Q CA 1.257 56.740 55.803 -0.533 0.000 0.847 218 Q CB 0.026 28.372 28.738 -0.653 0.000 0.903 218 Q HN 0.141 nan 8.270 nan 0.000 0.433 219 I N 0.404 120.828 120.570 -0.243 0.000 2.179 219 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 219 I C 2.141 178.285 176.117 0.045 0.000 1.088 219 I CA 1.407 62.727 61.300 0.034 0.000 1.357 219 I CB -1.763 36.294 38.000 0.095 0.000 1.051 219 I HN 0.306 nan 8.210 nan 0.000 0.409 220 A N 0.159 122.965 122.820 -0.024 0.000 1.873 220 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 220 A C 2.236 179.816 177.584 -0.008 0.000 1.193 220 A CA 1.868 53.897 52.037 -0.014 0.000 0.629 220 A CB -0.823 18.153 19.000 -0.040 0.000 0.826 220 A HN 0.539 nan 8.150 nan 0.000 0.447 221 Q N -1.827 117.924 119.800 -0.082 0.000 2.170 221 Q HA -0.178 4.161 4.340 -0.000 0.000 0.203 221 Q C 1.498 177.536 176.000 0.065 0.000 0.976 221 Q CA 1.143 56.906 55.803 -0.066 0.000 0.858 221 Q CB -0.158 28.482 28.738 -0.165 0.000 0.907 221 Q HN 0.888 nan 8.270 nan 0.000 0.433 222 W N -0.285 121.029 121.300 0.023 0.000 3.077 222 W HA 0.172 4.832 4.660 -0.000 0.000 0.245 222 W C 1.027 177.558 176.519 0.020 0.000 1.316 222 W CA 1.186 58.547 57.345 0.026 0.000 1.537 222 W CB -0.147 29.336 29.460 0.039 0.000 1.131 222 W HN 0.336 nan 8.180 nan 0.000 0.695 223 G N -0.995 107.933 108.800 0.212 0.000 2.168 223 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.197 223 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.197 223 G C 0.459 175.410 174.900 0.085 0.000 0.997 223 G CA -0.375 44.798 45.100 0.122 0.000 0.658 223 G HN 0.394 nan 8.290 nan 0.000 0.513 224 A N 0.346 123.218 122.820 0.087 0.000 2.498 224 A HA 0.506 4.826 4.320 -0.000 0.000 0.239 224 A C 1.135 178.722 177.584 0.005 0.000 1.068 224 A CA 0.872 52.929 52.037 0.034 0.000 0.766 224 A CB 0.287 19.300 19.000 0.021 0.000 1.003 224 A HN 0.227 nan 8.150 nan 0.000 0.497 225 D N 1.200 121.589 120.400 -0.018 0.000 2.348 225 D HA 0.179 4.818 4.640 -0.000 0.000 0.211 225 D C 0.772 177.025 176.300 -0.078 0.000 0.998 225 D CA 1.471 55.450 54.000 -0.036 0.000 0.873 225 D CB 0.439 41.223 40.800 -0.028 0.000 0.925 225 D HN 0.707 nan 8.370 nan 0.000 0.524 226 G N -0.147 108.586 108.800 -0.110 0.000 2.742 226 G HA2 0.446 4.405 3.960 -0.000 0.000 0.296 226 G HA3 0.446 4.405 3.960 -0.000 0.000 0.296 226 G C -1.544 173.288 174.900 -0.114 0.000 1.436 226 G CA -0.421 44.587 45.100 -0.154 0.000 0.928 226 G HN -0.072 nan 8.290 nan 0.000 0.520 227 V N 1.987 121.867 119.914 -0.057 0.000 2.407 227 V HA 0.384 4.503 4.120 -0.000 0.000 0.291 227 V C -0.485 175.630 176.094 0.034 0.000 1.018 227 V CA -0.663 61.638 62.300 0.002 0.000 0.842 227 V CB 1.302 33.150 31.823 0.042 0.000 0.996 227 V HN 0.627 nan 8.190 nan 0.000 0.426 228 I N 6.278 126.873 120.570 0.042 0.000 2.379 228 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 228 I C 0.034 176.253 176.117 0.170 0.000 1.063 228 I CA 0.243 61.601 61.300 0.096 0.000 1.351 228 I CB 0.731 38.833 38.000 0.170 0.000 1.410 228 I HN 0.342 nan 8.210 nan 0.000 0.505 229 I N 6.715 127.409 120.570 0.207 0.000 2.330 229 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 229 I C 0.967 177.255 176.117 0.284 0.000 1.025 229 I CA 0.047 61.503 61.300 0.260 0.000 1.197 229 I CB 0.628 38.823 38.000 0.326 0.000 1.358 229 I HN 0.714 nan 8.210 nan 0.000 0.467 230 G N 4.110 113.066 108.800 0.261 0.000 2.710 230 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 230 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 230 G C 1.371 176.421 174.900 0.250 0.000 1.345 230 G CA 0.792 46.068 45.100 0.292 0.000 0.812 230 G HN 0.527 nan 8.290 nan 0.000 0.606 231 S N 1.605 117.398 115.700 0.155 0.000 2.365 231 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 231 S C 2.542 177.202 174.600 0.100 0.000 1.039 231 S CA 2.065 60.333 58.200 0.112 0.000 1.033 231 S CB -0.668 62.580 63.200 0.080 0.000 0.887 231 S HN 0.711 nan 8.310 nan 0.000 0.447 232 A N 1.541 124.427 122.820 0.111 0.000 1.968 232 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 232 A C 2.333 179.909 177.584 -0.013 0.000 1.169 232 A CA 1.352 53.378 52.037 -0.018 0.000 0.638 232 A CB -0.542 18.431 19.000 -0.045 0.000 0.812 232 A HN 0.493 nan 8.150 nan 0.000 0.446 233 M N -0.519 119.207 119.600 0.210 0.000 2.132 233 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 233 M C 2.170 178.555 176.300 0.141 0.000 1.065 233 M CA 1.198 56.644 55.300 0.244 0.000 1.122 233 M CB -1.149 31.614 32.600 0.272 0.000 1.365 233 M HN 0.232 nan 8.290 nan 0.000 0.411 234 V N 0.249 120.254 119.914 0.152 0.000 2.427 234 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 234 V C 2.579 178.717 176.094 0.073 0.000 1.051 234 V CA 1.782 64.161 62.300 0.131 0.000 1.048 234 V CB -0.811 31.126 31.823 0.190 0.000 0.666 234 V HN 0.467 nan 8.190 nan 0.000 0.456 235 R N -0.194 120.333 120.500 0.044 0.000 2.083 235 R HA -0.212 4.127 4.340 -0.000 0.000 0.237 235 R C 2.383 178.675 176.300 -0.014 0.000 1.137 235 R CA 1.780 57.882 56.100 0.002 0.000 0.951 235 R CB -0.265 30.019 30.300 -0.027 0.000 0.851 235 R HN 0.410 nan 8.270 nan 0.000 0.434 236 Q N 0.555 120.334 119.800 -0.036 0.000 2.061 236 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 236 Q C 2.122 178.132 176.000 0.016 0.000 0.984 236 Q CA 1.318 57.105 55.803 -0.028 0.000 0.846 236 Q CB -0.451 28.271 28.738 -0.028 0.000 0.902 236 Q HN 0.334 nan 8.270 nan 0.000 0.421 237 L N -0.503 120.742 121.223 0.037 0.000 2.044 237 L HA 0.053 4.392 4.340 -0.000 0.000 0.205 237 L C 1.822 178.710 176.870 0.029 0.000 1.075 237 L CA 2.309 57.172 54.840 0.039 0.000 0.747 237 L CB -0.656 41.430 42.059 0.046 0.000 0.903 237 L HN 0.223 nan 8.230 nan 0.000 0.435 238 G N -2.084 106.735 108.800 0.032 0.000 2.939 238 G HA2 0.035 3.995 3.960 -0.000 0.000 0.216 238 G HA3 0.035 3.995 3.960 -0.000 0.000 0.216 238 G C 0.955 175.870 174.900 0.024 0.000 1.125 238 G CA -0.017 45.101 45.100 0.030 0.000 0.766 238 G HN 0.451 nan 8.290 nan 0.000 0.541 239 E N 0.544 120.755 120.200 0.018 0.000 2.444 239 E HA 0.414 4.764 4.350 -0.000 0.000 0.191 239 E C 1.182 177.786 176.600 0.007 0.000 1.041 239 E CA -0.363 56.044 56.400 0.011 0.000 0.883 239 E CB 0.804 30.508 29.700 0.007 0.000 1.024 239 E HN 0.359 nan 8.360 nan 0.000 0.470 240 A N 0.928 123.753 122.820 0.009 0.000 2.249 240 A HA 0.530 4.850 4.320 -0.000 0.000 0.281 240 A C 1.393 178.982 177.584 0.008 0.000 1.127 240 A CA 0.260 52.302 52.037 0.007 0.000 0.833 240 A CB 0.375 19.381 19.000 0.011 0.000 1.140 240 A HN 0.221 nan 8.150 nan 0.000 0.502 241 A N -0.595 122.230 122.820 0.007 0.000 2.066 241 A HA 0.380 4.700 4.320 -0.000 0.000 0.218 241 A C 1.027 178.615 177.584 0.008 0.000 1.157 241 A CA 1.615 53.656 52.037 0.007 0.000 0.670 241 A CB -0.676 18.328 19.000 0.006 0.000 0.804 241 A HN 1.947 nan 8.150 nan 0.000 0.453 242 S N -4.077 111.629 115.700 0.009 0.000 2.587 242 S HA 0.498 4.968 4.470 -0.000 0.000 0.269 242 S C -2.781 171.826 174.600 0.011 0.000 1.154 242 S CA -0.761 57.444 58.200 0.009 0.000 0.824 242 S CB 1.036 64.241 63.200 0.009 0.000 1.118 242 S HN -0.117 nan 8.310 nan 0.000 0.462 243 P HA -0.087 nan 4.420 nan 0.000 0.215 243 P C 1.419 178.727 177.300 0.013 0.000 1.153 243 P CA 1.299 64.406 63.100 0.012 0.000 0.853 243 P CB 0.101 31.807 31.700 0.009 0.000 0.788 244 K N 0.129 120.536 120.400 0.012 0.000 2.026 244 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 244 K C 2.280 178.890 176.600 0.015 0.000 1.048 244 K CA 1.460 57.755 56.287 0.012 0.000 0.929 244 K CB -0.386 32.120 32.500 0.010 0.000 0.713 244 K HN 0.048 nan 8.250 nan 0.000 0.439 245 Q N -0.160 119.648 119.800 0.014 0.000 2.079 245 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 245 Q C 1.992 178.003 176.000 0.020 0.000 0.974 245 Q CA 1.650 57.463 55.803 0.015 0.000 0.840 245 Q CB -0.285 28.460 28.738 0.012 0.000 0.898 245 Q HN 0.520 nan 8.270 nan 0.000 0.430 246 G N 1.358 110.170 108.800 0.019 0.000 2.491 246 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 246 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 246 G C 1.393 176.313 174.900 0.033 0.000 1.180 246 G CA 1.058 46.173 45.100 0.024 0.000 0.774 246 G HN 0.331 nan 8.290 nan 0.000 0.562 247 L N -0.172 121.068 121.223 0.029 0.000 2.046 247 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 247 L C 2.925 179.819 176.870 0.040 0.000 1.077 247 L CA 1.340 56.200 54.840 0.033 0.000 0.747 247 L CB -0.413 41.660 42.059 0.024 0.000 0.896 247 L HN 0.194 nan 8.230 nan 0.000 0.432 248 R N 0.536 121.056 120.500 0.034 0.000 2.081 248 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 248 R C 2.454 178.783 176.300 0.048 0.000 1.131 248 R CA 1.561 57.682 56.100 0.035 0.000 0.960 248 R CB -0.067 30.249 30.300 0.026 0.000 0.856 248 R HN 0.259 nan 8.270 nan 0.000 0.436 249 R N 0.360 120.889 120.500 0.047 0.000 2.090 249 R HA -0.056 4.283 4.340 -0.000 0.000 0.228 249 R C 2.421 178.782 176.300 0.102 0.000 1.110 249 R CA 1.200 57.335 56.100 0.059 0.000 0.973 249 R CB -0.345 29.976 30.300 0.035 0.000 0.869 249 R HN 0.298 nan 8.270 nan 0.000 0.440 250 L N 0.971 122.254 121.223 0.101 0.000 2.046 250 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 250 L C 2.342 179.304 176.870 0.154 0.000 1.077 250 L CA 1.739 56.666 54.840 0.145 0.000 0.747 250 L CB -0.224 41.900 42.059 0.108 0.000 0.896 250 L HN 0.245 nan 8.230 nan 0.000 0.432 251 E N -0.146 120.115 120.200 0.102 0.000 2.047 251 E HA -0.264 4.085 4.350 -0.000 0.000 0.191 251 E C 1.952 178.600 176.600 0.081 0.000 0.987 251 E CA 1.472 57.921 56.400 0.082 0.000 0.799 251 E CB -0.066 29.667 29.700 0.055 0.000 0.752 251 E HN 0.579 nan 8.360 nan 0.000 0.449 252 E N -0.394 119.858 120.200 0.087 0.000 2.058 252 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 252 E C 1.982 178.644 176.600 0.103 0.000 0.997 252 E CA 1.252 57.698 56.400 0.077 0.000 0.801 252 E CB -0.310 29.438 29.700 0.080 0.000 0.746 252 E HN 0.350 nan 8.360 nan 0.000 0.450 253 Y N 1.321 121.633 120.300 0.020 0.000 2.128 253 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 253 Y C 2.236 178.147 175.900 0.017 0.000 1.154 253 Y CA 1.450 59.561 58.100 0.020 0.000 1.149 253 Y CB -0.630 37.854 38.460 0.040 0.000 0.976 253 Y HN -0.006 nan 8.280 nan 0.000 0.505 254 A N 0.518 123.319 122.820 -0.032 0.000 1.877 254 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 254 A C 2.364 179.842 177.584 -0.176 0.000 1.186 254 A CA 1.773 53.781 52.037 -0.048 0.000 0.620 254 A CB -0.684 18.440 19.000 0.207 0.000 0.822 254 A HN 0.519 nan 8.150 nan 0.000 0.443 255 R N -0.984 119.466 120.500 -0.084 0.000 2.096 255 R HA -0.174 4.165 4.340 -0.000 0.000 0.240 255 R C 2.371 178.559 176.300 -0.187 0.000 1.139 255 R CA 1.413 57.451 56.100 -0.103 0.000 0.952 255 R CB -0.776 29.500 30.300 -0.041 0.000 0.854 255 R HN 0.557 nan 8.270 nan 0.000 0.436 256 G N 0.547 109.230 108.800 -0.196 0.000 2.422 256 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 256 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 256 G C 1.399 176.088 174.900 -0.352 0.000 1.146 256 G CA 0.466 45.440 45.100 -0.210 0.000 0.769 256 G HN 0.087 nan 8.290 nan 0.000 0.547 257 M N 0.198 119.453 119.600 -0.575 0.000 2.254 257 M HA 0.110 4.590 4.480 -0.000 0.000 0.265 257 M C 2.284 178.108 176.300 -0.793 0.000 1.066 257 M CA 1.002 55.878 55.300 -0.708 0.000 1.123 257 M CB -0.478 31.575 32.600 -0.912 0.000 1.388 257 M HN 0.223 nan 8.290 nan 0.000 0.425 258 K N 1.125 121.029 120.400 -0.827 0.000 2.025 258 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 258 K C 1.655 178.073 176.600 -0.303 0.000 1.049 258 K CA 1.467 57.407 56.287 -0.580 0.000 0.933 258 K CB -0.176 32.135 32.500 -0.315 0.000 0.714 258 K HN 0.157 nan 8.250 nan 0.000 0.438 259 N N 0.695 119.250 118.700 -0.243 0.000 2.043 259 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 259 N C 1.703 177.116 175.510 -0.162 0.000 1.037 259 N CA 1.764 54.716 53.050 -0.163 0.000 0.851 259 N CB -0.761 37.646 38.487 -0.133 0.000 1.027 259 N HN 0.357 nan 8.380 nan 0.000 0.422 260 A N 0.905 123.608 122.820 -0.196 0.000 1.948 260 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 260 A C 2.321 179.817 177.584 -0.147 0.000 1.177 260 A CA 1.161 53.100 52.037 -0.163 0.000 0.636 260 A CB -0.702 18.189 19.000 -0.181 0.000 0.815 260 A HN 0.282 nan 8.150 nan 0.000 0.449 261 L N -1.364 119.751 121.223 -0.180 0.000 2.446 261 L HA 0.150 4.489 4.340 -0.000 0.000 0.219 261 L C 1.583 178.396 176.870 -0.094 0.000 1.116 261 L CA 0.081 54.842 54.840 -0.131 0.000 0.844 261 L CB -0.184 41.791 42.059 -0.140 0.000 0.970 261 L HN 0.471 nan 8.230 nan 0.000 0.457 262 G N 0.000 108.740 108.800 -0.101 0.000 5.446 262 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 262 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925