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 1wkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTEKLMKAG EIAKKVREKA IKLARPGMLL LELAESIEKM IMELGGKPAF DATA SEQUENCE PVNLSINEIA AHYTPYKGDT TVLKEGDYLK IDVGVHIDGF IADTAVTVRV DATA SEQUENCE GMEEDELMEA AKEALNAAIS VARAGVEIKE LGKAIENEIR KRGFKPIVNL DATA SEQUENCE SGHKIERYKL HAGISIPNIY RPHDNYVLKE GDVFAIEPFA TIGAGQVIEV DATA SEQUENCE PPTLIYMYVR DVPVRVAQAR FLLAKIKREY GTLPFAYRWL QNDMPEGQLK DATA SEQUENCE LALKTLEKAG AIYGYPVLKE IRNGIVAQFE HTIIVEKDSV IVTTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.129 176.300 -0.285 0.000 1.140 1 M CA 0.000 55.387 55.300 0.146 0.000 0.988 1 M CB 0.000 32.740 32.600 0.234 0.000 1.302 2 D N 0.463 120.404 120.400 -0.765 0.000 2.256 2 D HA 0.365 5.006 4.640 0.001 0.000 0.250 2 D C 1.058 177.042 176.300 -0.527 0.000 1.093 2 D CA 0.323 53.996 54.000 -0.544 0.000 0.882 2 D CB 1.706 42.226 40.800 -0.465 0.000 1.185 2 D HN 0.230 nan 8.370 nan 0.000 0.437 3 T N 2.114 116.512 114.554 -0.260 0.000 2.995 3 T HA -0.088 4.262 4.350 0.001 0.000 0.269 3 T C 1.492 176.104 174.700 -0.146 0.000 1.091 3 T CA 0.929 62.935 62.100 -0.158 0.000 1.128 3 T CB 0.198 69.014 68.868 -0.086 0.000 0.891 3 T HN 0.440 nan 8.240 nan 0.000 0.492 4 E N 1.219 121.317 120.200 -0.169 0.000 2.046 4 E HA -0.048 4.302 4.350 0.001 0.000 0.190 4 E C 2.299 178.821 176.600 -0.130 0.000 0.982 4 E CA 0.786 57.112 56.400 -0.123 0.000 0.800 4 E CB -0.010 29.625 29.700 -0.109 0.000 0.756 4 E HN 0.404 nan 8.360 nan 0.000 0.449 5 K N 0.795 121.063 120.400 -0.221 0.000 2.026 5 K HA -0.106 4.214 4.320 0.001 0.000 0.208 5 K C 2.296 178.848 176.600 -0.078 0.000 1.048 5 K CA 0.913 57.093 56.287 -0.178 0.000 0.929 5 K CB -0.191 32.090 32.500 -0.365 0.000 0.713 5 K HN 0.100 nan 8.250 nan 0.000 0.439 6 L N 0.539 121.683 121.223 -0.132 0.000 2.046 6 L HA -0.189 4.151 4.340 0.001 0.000 0.208 6 L C 2.591 179.467 176.870 0.011 0.000 1.077 6 L CA 0.922 55.769 54.840 0.012 0.000 0.747 6 L CB -0.266 41.796 42.059 0.005 0.000 0.896 6 L HN 0.235 nan 8.230 nan 0.000 0.432 7 M N -0.661 118.923 119.600 -0.027 0.000 2.156 7 M HA -0.166 4.315 4.480 0.001 0.000 0.264 7 M C 2.268 178.562 176.300 -0.009 0.000 1.067 7 M CA 1.450 56.740 55.300 -0.015 0.000 1.131 7 M CB -0.930 31.652 32.600 -0.030 0.000 1.368 7 M HN 0.039 nan 8.290 nan 0.000 0.416 8 K N 1.156 121.545 120.400 -0.019 0.000 2.032 8 K HA -0.029 4.291 4.320 0.001 0.000 0.209 8 K C 1.903 178.502 176.600 -0.001 0.000 1.048 8 K CA 2.048 58.326 56.287 -0.014 0.000 0.927 8 K CB -0.747 31.739 32.500 -0.022 0.000 0.712 8 K HN 0.204 nan 8.250 nan 0.000 0.441 9 A N 0.009 122.837 122.820 0.013 0.000 1.933 9 A HA -0.042 4.279 4.320 0.001 0.000 0.218 9 A C 2.429 180.031 177.584 0.029 0.000 1.175 9 A CA 2.024 54.075 52.037 0.024 0.000 0.628 9 A CB -1.387 17.651 19.000 0.062 0.000 0.814 9 A HN 0.495 nan 8.150 nan 0.000 0.444 10 G N 0.502 109.323 108.800 0.035 0.000 2.459 10 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 10 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 10 G C 1.449 176.371 174.900 0.036 0.000 1.183 10 G CA 1.300 46.426 45.100 0.044 0.000 0.776 10 G HN 0.817 nan 8.290 nan 0.000 0.552 11 E N 0.199 120.411 120.200 0.020 0.000 2.106 11 E HA -0.048 4.302 4.350 0.001 0.000 0.192 11 E C 2.380 178.989 176.600 0.015 0.000 0.984 11 E CA 0.823 57.232 56.400 0.016 0.000 0.806 11 E CB -0.400 29.303 29.700 0.005 0.000 0.750 11 E HN 0.477 nan 8.360 nan 0.000 0.458 12 I N 1.576 122.150 120.570 0.007 0.000 2.179 12 I HA -0.262 3.908 4.170 0.001 0.000 0.242 12 I C 2.752 178.872 176.117 0.005 0.000 1.088 12 I CA 1.097 62.397 61.300 -0.001 0.000 1.357 12 I CB -0.510 37.482 38.000 -0.014 0.000 1.051 12 I HN 0.291 nan 8.210 nan 0.000 0.409 13 A N 0.939 123.766 122.820 0.012 0.000 1.883 13 A HA -0.301 4.019 4.320 0.001 0.000 0.217 13 A C 2.404 180.008 177.584 0.034 0.000 1.186 13 A CA 2.227 54.276 52.037 0.019 0.000 0.624 13 A CB -0.651 18.373 19.000 0.039 0.000 0.822 13 A HN 0.386 nan 8.150 nan 0.000 0.444 14 K N -0.179 120.249 120.400 0.048 0.000 2.032 14 K HA -0.211 4.109 4.320 0.001 0.000 0.209 14 K C 2.091 178.714 176.600 0.039 0.000 1.048 14 K CA 1.841 58.163 56.287 0.058 0.000 0.927 14 K CB -0.229 32.308 32.500 0.062 0.000 0.712 14 K HN 0.453 nan 8.250 nan 0.000 0.441 15 K N 0.385 120.801 120.400 0.026 0.000 2.009 15 K HA -0.151 4.170 4.320 0.001 0.000 0.210 15 K C 2.113 178.722 176.600 0.015 0.000 1.049 15 K CA 1.870 58.168 56.287 0.018 0.000 0.929 15 K CB -0.321 32.185 32.500 0.010 0.000 0.714 15 K HN 0.269 nan 8.250 nan 0.000 0.440 16 V N -0.249 119.672 119.914 0.012 0.000 2.759 16 V HA -0.130 3.990 4.120 0.001 0.000 0.256 16 V C 2.209 178.312 176.094 0.015 0.000 1.080 16 V CA 1.417 63.723 62.300 0.010 0.000 1.101 16 V CB -0.491 31.334 31.823 0.003 0.000 0.698 16 V HN 0.252 nan 8.190 nan 0.000 0.477 17 R N -0.139 120.372 120.500 0.020 0.000 2.062 17 R HA -0.077 4.263 4.340 0.001 0.000 0.226 17 R C 2.356 178.667 176.300 0.019 0.000 1.125 17 R CA 1.528 57.640 56.100 0.020 0.000 0.966 17 R CB -0.248 30.069 30.300 0.028 0.000 0.861 17 R HN 0.531 nan 8.270 nan 0.000 0.433 18 E N 1.047 121.262 120.200 0.025 0.000 2.110 18 E HA -0.204 4.146 4.350 0.001 0.000 0.193 18 E C 1.822 178.431 176.600 0.016 0.000 0.988 18 E CA 1.249 57.663 56.400 0.024 0.000 0.804 18 E CB -0.055 29.661 29.700 0.028 0.000 0.745 18 E HN 0.204 nan 8.360 nan 0.000 0.458 19 K N 0.898 121.306 120.400 0.014 0.000 2.103 19 K HA 0.024 4.344 4.320 0.001 0.000 0.204 19 K C 1.934 178.539 176.600 0.008 0.000 1.052 19 K CA 1.209 57.502 56.287 0.010 0.000 0.945 19 K CB -0.231 32.275 32.500 0.010 0.000 0.722 19 K HN 0.034 nan 8.250 nan 0.000 0.443 20 A N 0.861 123.686 122.820 0.010 0.000 1.978 20 A HA -0.104 4.217 4.320 0.001 0.000 0.220 20 A C 2.139 179.723 177.584 0.001 0.000 1.170 20 A CA 1.580 53.622 52.037 0.008 0.000 0.636 20 A CB -0.660 18.347 19.000 0.011 0.000 0.810 20 A HN 0.381 nan 8.150 nan 0.000 0.448 21 I N -0.740 119.830 120.570 -0.000 0.000 2.315 21 I HA -0.238 3.933 4.170 0.001 0.000 0.248 21 I C 2.324 178.437 176.117 -0.006 0.000 1.117 21 I CA 1.388 62.685 61.300 -0.006 0.000 1.404 21 I CB -0.193 37.808 38.000 0.001 0.000 1.071 21 I HN 0.297 nan 8.210 nan 0.000 0.419 22 K N 0.512 120.911 120.400 -0.001 0.000 2.217 22 K HA -0.027 4.293 4.320 0.001 0.000 0.202 22 K C 1.945 178.543 176.600 -0.003 0.000 1.051 22 K CA 1.011 57.297 56.287 -0.002 0.000 0.952 22 K CB 0.045 32.547 32.500 0.002 0.000 0.736 22 K HN 0.309 nan 8.250 nan 0.000 0.453 23 L N 0.432 121.654 121.223 -0.002 0.000 2.375 23 L HA 0.084 4.424 4.340 0.001 0.000 0.215 23 L C 1.189 178.056 176.870 -0.005 0.000 1.108 23 L CA -0.218 54.621 54.840 -0.001 0.000 0.830 23 L CB -0.009 42.053 42.059 0.004 0.000 0.959 23 L HN -0.003 nan 8.230 nan 0.000 0.457 24 A N 1.259 124.073 122.820 -0.010 0.000 3.052 24 A HA 0.158 4.478 4.320 0.001 0.000 0.266 24 A C 0.129 177.700 177.584 -0.023 0.000 1.855 24 A CA 0.016 52.043 52.037 -0.017 0.000 1.473 24 A CB -0.734 18.251 19.000 -0.024 0.000 1.038 24 A HN 0.097 nan 8.150 nan 0.000 0.619 25 R N 0.864 121.353 120.500 -0.018 0.000 2.668 25 R HA 0.479 4.819 4.340 0.001 0.000 0.279 25 R C -3.048 173.241 176.300 -0.019 0.000 0.976 25 R CA -2.769 53.319 56.100 -0.019 0.000 0.978 25 R CB 0.302 30.595 30.300 -0.013 0.000 1.133 25 R HN 0.162 nan 8.270 nan 0.000 0.484 26 P HA 0.055 nan 4.420 nan 0.000 0.264 26 P C 0.648 177.940 177.300 -0.013 0.000 1.193 26 P CA 0.667 63.755 63.100 -0.020 0.000 0.763 26 P CB 0.440 32.128 31.700 -0.020 0.000 0.810 27 G N 1.672 110.464 108.800 -0.012 0.000 2.213 27 G HA2 -0.246 3.714 3.960 0.001 0.000 0.226 27 G HA3 -0.246 3.714 3.960 0.001 0.000 0.226 27 G C 0.050 174.946 174.900 -0.007 0.000 0.992 27 G CA 0.021 45.117 45.100 -0.008 0.000 0.632 27 G HN 0.594 nan 8.290 nan 0.000 0.511 28 M N 1.976 121.571 119.600 -0.009 0.000 2.217 28 M HA 0.672 5.152 4.480 0.001 0.000 0.352 28 M C 0.212 176.508 176.300 -0.007 0.000 1.376 28 M CA -1.180 54.116 55.300 -0.006 0.000 1.107 28 M CB 0.589 33.185 32.600 -0.006 0.000 1.723 28 M HN 0.188 nan 8.290 nan 0.000 0.461 29 L N 6.111 127.332 121.223 -0.003 0.000 2.418 29 L HA 0.117 4.457 4.340 0.001 0.000 0.274 29 L C 0.678 177.548 176.870 -0.000 0.000 1.135 29 L CA 0.292 55.130 54.840 -0.004 0.000 0.870 29 L CB 0.404 42.462 42.059 -0.000 0.000 1.154 29 L HN 0.940 nan 8.230 nan 0.000 0.462 30 L N 4.409 125.629 121.223 -0.006 0.000 2.043 30 L HA -0.229 4.111 4.340 0.001 0.000 0.212 30 L C 1.904 178.792 176.870 0.030 0.000 1.075 30 L CA 1.578 56.425 54.840 0.011 0.000 0.752 30 L CB -0.769 41.297 42.059 0.012 0.000 0.891 30 L HN 0.768 nan 8.230 nan 0.000 0.432 31 L N -0.336 120.893 121.223 0.010 0.000 2.012 31 L HA -0.249 4.091 4.340 0.001 0.000 0.210 31 L C 2.503 179.398 176.870 0.042 0.000 1.073 31 L CA 2.205 57.057 54.840 0.019 0.000 0.748 31 L CB -0.917 41.138 42.059 -0.008 0.000 0.891 31 L HN 0.528 nan 8.230 nan 0.000 0.431 32 E N -1.005 119.213 120.200 0.030 0.000 2.077 32 E HA -0.256 4.095 4.350 0.001 0.000 0.193 32 E C 2.215 178.837 176.600 0.037 0.000 0.989 32 E CA 1.337 57.757 56.400 0.033 0.000 0.800 32 E CB -0.258 29.455 29.700 0.022 0.000 0.746 32 E HN 0.423 nan 8.360 nan 0.000 0.452 33 L N 1.015 122.258 121.223 0.034 0.000 2.042 33 L HA -0.113 4.227 4.340 0.001 0.000 0.210 33 L C 2.238 179.139 176.870 0.052 0.000 1.076 33 L CA 2.306 57.167 54.840 0.034 0.000 0.749 33 L CB -0.947 41.129 42.059 0.027 0.000 0.893 33 L HN 0.192 nan 8.230 nan 0.000 0.432 34 A N -0.713 122.149 122.820 0.069 0.000 1.858 34 A HA -0.196 4.124 4.320 0.001 0.000 0.216 34 A C 2.125 179.774 177.584 0.109 0.000 1.190 34 A CA 1.731 53.827 52.037 0.098 0.000 0.617 34 A CB -0.675 18.396 19.000 0.117 0.000 0.827 34 A HN 0.611 nan 8.150 nan 0.000 0.443 35 E N -0.043 120.219 120.200 0.103 0.000 2.347 35 E HA -0.058 4.293 4.350 0.001 0.000 0.196 35 E C 2.020 178.659 176.600 0.066 0.000 1.008 35 E CA 0.849 57.309 56.400 0.100 0.000 0.852 35 E CB -0.074 29.680 29.700 0.092 0.000 0.783 35 E HN 0.549 nan 8.360 nan 0.000 0.505 36 S N 0.769 116.501 115.700 0.054 0.000 2.362 36 S HA -0.011 4.460 4.470 0.001 0.000 0.221 36 S C 2.013 176.632 174.600 0.033 0.000 1.032 36 S CA 0.385 58.606 58.200 0.036 0.000 0.973 36 S CB 0.040 63.257 63.200 0.029 0.000 0.849 36 S HN 0.175 nan 8.310 nan 0.000 0.465 37 I N 1.508 122.103 120.570 0.042 0.000 2.179 37 I HA -0.185 3.985 4.170 0.001 0.000 0.242 37 I C 2.497 178.636 176.117 0.036 0.000 1.088 37 I CA 1.319 62.641 61.300 0.037 0.000 1.357 37 I CB -0.304 37.724 38.000 0.047 0.000 1.051 37 I HN 0.298 nan 8.210 nan 0.000 0.409 38 E N 0.602 120.839 120.200 0.062 0.000 2.106 38 E HA -0.262 4.088 4.350 0.001 0.000 0.192 38 E C 2.149 178.759 176.600 0.016 0.000 0.984 38 E CA 1.025 57.463 56.400 0.063 0.000 0.806 38 E CB 0.010 29.794 29.700 0.140 0.000 0.750 38 E HN 0.291 nan 8.360 nan 0.000 0.458 39 K N 0.531 120.942 120.400 0.018 0.000 2.097 39 K HA -0.116 4.204 4.320 0.001 0.000 0.205 39 K C 2.092 178.687 176.600 -0.008 0.000 1.050 39 K CA 1.052 57.338 56.287 -0.001 0.000 0.938 39 K CB -0.017 32.488 32.500 0.008 0.000 0.718 39 K HN 0.105 nan 8.250 nan 0.000 0.442 40 M N 0.514 120.113 119.600 -0.001 0.000 2.394 40 M HA -0.060 4.420 4.480 0.001 0.000 0.264 40 M C 1.542 177.833 176.300 -0.014 0.000 1.073 40 M CA 1.119 56.416 55.300 -0.005 0.000 1.111 40 M CB 0.124 32.725 32.600 0.002 0.000 1.401 40 M HN 0.162 nan 8.290 nan 0.000 0.448 41 I N -0.133 120.425 120.570 -0.020 0.000 2.439 41 I HA -0.274 3.896 4.170 0.001 0.000 0.251 41 I C 2.124 178.212 176.117 -0.049 0.000 1.139 41 I CA 0.770 62.048 61.300 -0.035 0.000 1.438 41 I CB -0.110 37.864 38.000 -0.043 0.000 1.085 41 I HN 0.330 nan 8.210 nan 0.000 0.427 42 M N -0.517 119.054 119.600 -0.048 0.000 2.287 42 M HA -0.061 4.420 4.480 0.001 0.000 0.266 42 M C 1.952 178.228 176.300 -0.040 0.000 1.079 42 M CA 1.366 56.633 55.300 -0.055 0.000 1.146 42 M CB -0.958 31.607 32.600 -0.059 0.000 1.374 42 M HN 0.212 nan 8.290 nan 0.000 0.435 43 E N 0.815 120.997 120.200 -0.030 0.000 2.204 43 E HA -0.074 4.276 4.350 0.001 0.000 0.195 43 E C 1.961 178.548 176.600 -0.022 0.000 0.990 43 E CA 0.778 57.164 56.400 -0.023 0.000 0.821 43 E CB -0.048 29.643 29.700 -0.016 0.000 0.750 43 E HN 0.475 nan 8.360 nan 0.000 0.477 44 L N -0.715 120.493 121.223 -0.025 0.000 2.509 44 L HA 0.125 4.465 4.340 0.001 0.000 0.222 44 L C 1.178 178.030 176.870 -0.029 0.000 1.123 44 L CA 0.435 55.261 54.840 -0.023 0.000 0.856 44 L CB 0.203 42.249 42.059 -0.022 0.000 0.985 44 L HN 0.276 nan 8.230 nan 0.000 0.456 45 G N 0.285 109.063 108.800 -0.037 0.000 2.164 45 G HA2 -0.157 3.804 3.960 0.001 0.000 0.212 45 G HA3 -0.157 3.804 3.960 0.001 0.000 0.212 45 G C 0.223 175.086 174.900 -0.061 0.000 1.031 45 G CA -0.135 44.940 45.100 -0.042 0.000 0.730 45 G HN 0.504 nan 8.290 nan 0.000 0.501 46 G N -0.999 107.754 108.800 -0.079 0.000 2.788 46 G HA2 0.765 4.725 3.960 0.001 0.000 0.293 46 G HA3 0.765 4.725 3.960 0.001 0.000 0.293 46 G C -0.688 174.110 174.900 -0.169 0.000 1.305 46 G CA -0.843 44.182 45.100 -0.125 0.000 1.005 46 G HN 0.337 nan 8.290 nan 0.000 0.496 47 K N 0.601 120.833 120.400 -0.281 0.000 2.422 47 K HA 0.421 4.741 4.320 0.001 0.000 0.251 47 K C -2.754 173.761 176.600 -0.141 0.000 0.933 47 K CA -1.729 54.394 56.287 -0.274 0.000 0.798 47 K CB 3.046 35.247 32.500 -0.498 0.000 1.238 47 K HN 0.203 nan 8.250 nan 0.000 0.428 48 P HA -0.011 nan 4.420 nan 0.000 0.267 48 P C -0.191 177.242 177.300 0.222 0.000 1.209 48 P CA 0.174 63.315 63.100 0.069 0.000 0.763 48 P CB 0.972 32.801 31.700 0.215 0.000 0.816 49 A N 4.335 127.173 122.820 0.029 0.000 2.066 49 A HA 0.171 4.492 4.320 0.001 0.000 0.218 49 A C 0.545 178.297 177.584 0.280 0.000 1.157 49 A CA 1.077 53.213 52.037 0.165 0.000 0.670 49 A CB -0.911 18.126 19.000 0.062 0.000 0.804 49 A HN 0.647 nan 8.150 nan 0.000 0.453 50 F N -5.432 114.654 119.950 0.227 0.000 2.799 50 F HA 0.572 5.099 4.527 0.001 0.000 0.316 50 F C -3.436 172.434 175.800 0.116 0.000 1.155 50 F CA -2.840 55.231 58.000 0.119 0.000 0.916 50 F CB 0.417 39.401 39.000 -0.027 0.000 1.294 50 F HN -0.303 nan 8.300 nan 0.000 0.447 51 P HA 0.092 nan 4.420 nan 0.000 0.267 51 P C -0.176 177.237 177.300 0.187 0.000 1.205 51 P CA 0.078 63.173 63.100 -0.008 0.000 0.765 51 P CB 1.268 32.686 31.700 -0.469 0.000 0.828 52 V N 4.936 124.950 119.914 0.167 0.000 2.584 52 V HA -0.063 4.058 4.120 0.001 0.000 0.303 52 V C 0.376 176.584 176.094 0.190 0.000 1.035 52 V CA 0.327 62.731 62.300 0.173 0.000 1.172 52 V CB -0.767 31.127 31.823 0.119 0.000 0.896 52 V HN 0.469 nan 8.190 nan 0.000 0.486 53 N N 6.562 125.406 118.700 0.240 0.000 2.472 53 N HA 0.411 5.151 4.740 0.001 0.000 0.277 53 N C -0.941 174.666 175.510 0.163 0.000 1.081 53 N CA -0.452 52.715 53.050 0.195 0.000 0.973 53 N CB 1.320 39.922 38.487 0.191 0.000 1.105 53 N HN 0.593 nan 8.380 nan 0.000 0.470 54 L N 2.281 123.614 121.223 0.183 0.000 2.442 54 L HA 0.279 4.619 4.340 0.001 0.000 0.261 54 L C -0.687 176.221 176.870 0.063 0.000 1.000 54 L CA -0.434 54.473 54.840 0.112 0.000 0.882 54 L CB 1.259 43.382 42.059 0.107 0.000 1.207 54 L HN 0.387 nan 8.230 nan 0.000 0.443 55 S N 3.573 119.291 115.700 0.029 0.000 2.472 55 S HA 0.690 5.161 4.470 0.001 0.000 0.303 55 S C -0.288 174.280 174.600 -0.054 0.000 1.099 55 S CA -0.508 57.681 58.200 -0.019 0.000 1.077 55 S CB 2.163 65.396 63.200 0.056 0.000 1.031 55 S HN 0.330 nan 8.310 nan 0.000 0.487 56 I N 3.281 123.789 120.570 -0.104 0.000 2.433 56 I HA 0.337 4.508 4.170 0.001 0.000 0.292 56 I C 0.241 176.340 176.117 -0.030 0.000 1.001 56 I CA -0.521 60.741 61.300 -0.064 0.000 1.119 56 I CB 1.227 39.161 38.000 -0.108 0.000 1.289 56 I HN 0.640 nan 8.210 nan 0.000 0.438 57 N N 4.464 123.181 118.700 0.028 0.000 1.149 57 N HA -0.326 4.414 4.740 0.001 0.000 0.118 57 N C 1.415 176.906 175.510 -0.031 0.000 0.756 57 N CA 1.717 54.773 53.050 0.010 0.000 0.861 57 N CB -0.657 37.840 38.487 0.017 0.000 1.099 57 N HN 0.811 nan 8.380 nan 0.000 0.597 58 E N 1.651 121.826 120.200 -0.041 0.000 2.253 58 E HA -0.212 4.139 4.350 0.001 0.000 0.202 58 E C 0.640 177.224 176.600 -0.027 0.000 1.014 58 E CA 1.358 57.735 56.400 -0.038 0.000 0.823 58 E CB -0.535 29.146 29.700 -0.032 0.000 0.736 58 E HN 0.705 nan 8.360 nan 0.000 0.478 59 I N 2.039 122.594 120.570 -0.025 0.000 2.483 59 I HA 0.012 4.182 4.170 0.001 0.000 0.291 59 I C 1.549 177.671 176.117 0.008 0.000 1.112 59 I CA 0.060 61.352 61.300 -0.013 0.000 1.350 59 I CB 1.061 39.042 38.000 -0.032 0.000 1.419 59 I HN 0.087 nan 8.210 nan 0.000 0.523 60 A N 5.774 128.595 122.820 0.002 0.000 1.854 60 A HA 0.389 4.709 4.320 0.001 0.000 0.214 60 A C 1.096 178.745 177.584 0.109 0.000 1.192 60 A CA 1.505 53.571 52.037 0.048 0.000 0.611 60 A CB -0.001 18.945 19.000 -0.090 0.000 0.832 60 A HN 0.800 nan 8.150 nan 0.000 0.442 61 A N -4.540 118.284 122.820 0.006 0.000 2.483 61 A HA 0.555 4.875 4.320 0.001 0.000 0.294 61 A C -0.015 177.617 177.584 0.080 0.000 1.077 61 A CA 0.141 52.211 52.037 0.054 0.000 0.633 61 A CB -0.355 18.649 19.000 0.006 0.000 1.318 61 A HN 0.810 nan 8.150 nan 0.000 0.455 62 H N -2.304 116.767 119.070 0.002 0.000 2.931 62 H HA -0.193 4.364 4.556 0.001 0.000 0.290 62 H C -1.150 174.181 175.328 0.005 0.000 1.264 62 H CA 1.219 57.233 56.048 -0.057 0.000 1.140 62 H CB -1.217 28.484 29.762 -0.102 0.000 1.343 62 H HN 0.754 nan 8.280 nan 0.000 0.403 63 Y N 0.886 121.228 120.300 0.070 0.000 2.350 63 Y HA 0.490 5.041 4.550 0.001 0.000 0.338 63 Y C -0.459 175.463 175.900 0.037 0.000 0.961 63 Y CA -0.445 57.680 58.100 0.042 0.000 1.100 63 Y CB 2.101 40.586 38.460 0.041 0.000 1.179 63 Y HN 0.154 nan 8.280 nan 0.000 0.454 64 T N 8.666 123.147 114.554 -0.121 0.000 2.916 64 T HA 0.512 4.862 4.350 0.001 0.000 0.298 64 T C -2.898 171.760 174.700 -0.069 0.000 1.031 64 T CA -2.035 60.080 62.100 0.024 0.000 0.993 64 T CB 1.344 70.181 68.868 -0.052 0.000 1.045 64 T HN 0.412 nan 8.240 nan 0.000 0.454 65 P HA 0.260 nan 4.420 nan 0.000 0.271 65 P C -1.395 175.953 177.300 0.079 0.000 1.244 65 P CA 0.094 63.226 63.100 0.052 0.000 0.793 65 P CB 0.149 31.882 31.700 0.055 0.000 0.984 66 Y N -3.241 117.126 120.300 0.112 0.000 2.615 66 Y HA 0.538 5.089 4.550 0.001 0.000 0.341 66 Y C -0.497 175.498 175.900 0.159 0.000 1.089 66 Y CA -1.783 56.417 58.100 0.167 0.000 1.049 66 Y CB 0.599 39.206 38.460 0.247 0.000 1.296 66 Y HN -0.042 nan 8.280 nan 0.000 0.470 67 K N 1.725 122.357 120.400 0.388 0.000 2.430 67 K HA 0.333 4.653 4.320 0.001 0.000 0.280 67 K C 0.926 177.734 176.600 0.346 0.000 1.063 67 K CA 1.102 57.548 56.287 0.265 0.000 1.071 67 K CB -0.126 32.504 32.500 0.216 0.000 0.899 67 K HN 1.242 nan 8.250 nan 0.000 0.473 68 G N 2.377 111.280 108.800 0.172 0.000 2.179 68 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 68 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 68 G C -0.087 174.854 174.900 0.068 0.000 0.990 68 G CA -0.050 45.155 45.100 0.175 0.000 0.646 68 G HN 0.604 nan 8.290 nan 0.000 0.517 69 D N 1.606 121.829 120.400 -0.295 0.000 2.382 69 D HA 0.395 5.035 4.640 0.001 0.000 0.259 69 D C 1.916 178.108 176.300 -0.180 0.000 1.224 69 D CA 0.866 54.516 54.000 -0.584 0.000 0.894 69 D CB 0.943 41.136 40.800 -1.013 0.000 1.127 69 D HN 0.353 nan 8.370 nan 0.000 0.487 70 T N -0.148 114.365 114.554 -0.067 0.000 3.065 70 T HA 0.007 4.357 4.350 0.001 0.000 0.252 70 T C 0.880 175.569 174.700 -0.019 0.000 1.099 70 T CA -0.204 61.887 62.100 -0.016 0.000 1.063 70 T CB -0.377 68.504 68.868 0.022 0.000 0.948 70 T HN 0.300 nan 8.240 nan 0.000 0.506 71 T N 2.721 117.258 114.554 -0.029 0.000 2.765 71 T HA 0.254 4.605 4.350 0.001 0.000 0.275 71 T C -0.229 174.451 174.700 -0.033 0.000 1.007 71 T CA 0.093 62.176 62.100 -0.029 0.000 1.175 71 T CB 0.347 69.191 68.868 -0.041 0.000 0.993 71 T HN 0.322 nan 8.240 nan 0.000 0.510 72 V N 5.444 125.341 119.914 -0.029 0.000 2.823 72 V HA 0.568 4.689 4.120 0.001 0.000 0.312 72 V C -0.605 175.471 176.094 -0.030 0.000 1.072 72 V CA -1.190 61.096 62.300 -0.024 0.000 0.937 72 V CB 1.978 33.793 31.823 -0.013 0.000 1.013 72 V HN 0.677 nan 8.190 nan 0.000 0.430 73 L N 6.294 127.501 121.223 -0.028 0.000 2.416 73 L HA 0.468 4.808 4.340 0.001 0.000 0.272 73 L C 0.225 177.080 176.870 -0.025 0.000 1.161 73 L CA 0.626 55.448 54.840 -0.030 0.000 0.845 73 L CB 0.759 42.802 42.059 -0.027 0.000 1.119 73 L HN 0.824 nan 8.230 nan 0.000 0.464 74 K N 2.059 122.443 120.400 -0.027 0.000 2.482 74 K HA 0.473 4.794 4.320 0.001 0.000 0.257 74 K C -0.849 175.733 176.600 -0.030 0.000 0.969 74 K CA -0.943 55.331 56.287 -0.023 0.000 0.842 74 K CB 1.497 33.988 32.500 -0.015 0.000 1.359 74 K HN 0.416 nan 8.250 nan 0.000 0.441 75 E N 0.288 120.470 120.200 -0.029 0.000 2.465 75 E HA 0.114 4.464 4.350 0.001 0.000 0.260 75 E C 0.500 177.074 176.600 -0.043 0.000 0.980 75 E CA 1.473 57.850 56.400 -0.040 0.000 0.927 75 E CB -0.019 29.663 29.700 -0.030 0.000 0.934 75 E HN 0.844 nan 8.360 nan 0.000 0.459 76 G N 4.204 112.957 108.800 -0.080 0.000 2.232 76 G HA2 -0.222 3.738 3.960 0.001 0.000 0.226 76 G HA3 -0.222 3.738 3.960 0.001 0.000 0.226 76 G C -0.226 174.604 174.900 -0.116 0.000 0.996 76 G CA 0.003 45.044 45.100 -0.099 0.000 0.626 76 G HN 0.655 nan 8.290 nan 0.000 0.509 77 D N 0.803 121.165 120.400 -0.064 0.000 2.412 77 D HA 0.317 4.958 4.640 0.001 0.000 0.257 77 D C 0.082 176.351 176.300 -0.052 0.000 1.217 77 D CA 0.171 54.167 54.000 -0.006 0.000 0.897 77 D CB 0.062 40.850 40.800 -0.021 0.000 1.132 77 D HN 0.297 nan 8.370 nan 0.000 0.493 78 Y N 2.639 122.911 120.300 -0.046 0.000 2.573 78 Y HA 0.150 4.700 4.550 0.001 0.000 0.346 78 Y C 0.404 176.258 175.900 -0.078 0.000 1.198 78 Y CA -0.558 57.506 58.100 -0.059 0.000 1.627 78 Y CB 0.010 38.437 38.460 -0.054 0.000 1.457 78 Y HN 0.235 nan 8.280 nan 0.000 0.483 79 L N 4.444 125.666 121.223 -0.002 0.000 2.276 79 L HA 0.400 4.740 4.340 0.001 0.000 0.286 79 L C -0.672 176.154 176.870 -0.072 0.000 1.061 79 L CA -0.766 54.053 54.840 -0.035 0.000 0.807 79 L CB 0.609 42.637 42.059 -0.051 0.000 1.177 79 L HN 0.322 nan 8.230 nan 0.000 0.429 80 K N 6.625 126.985 120.400 -0.067 0.000 2.281 80 K HA 0.483 4.804 4.320 0.001 0.000 0.272 80 K C -0.944 175.621 176.600 -0.059 0.000 1.048 80 K CA -0.119 56.101 56.287 -0.112 0.000 0.898 80 K CB 1.025 33.472 32.500 -0.088 0.000 1.128 80 K HN 0.560 nan 8.250 nan 0.000 0.460 81 I N 2.659 123.180 120.570 -0.082 0.000 2.307 81 I HA 0.095 4.265 4.170 0.001 0.000 0.287 81 I C -0.295 175.825 176.117 0.004 0.000 1.054 81 I CA -0.454 60.834 61.300 -0.019 0.000 1.218 81 I CB 0.721 38.705 38.000 -0.027 0.000 1.398 81 I HN 0.473 nan 8.210 nan 0.000 0.475 82 D N 6.794 127.243 120.400 0.082 0.000 2.443 82 D HA 0.273 4.913 4.640 0.001 0.000 0.221 82 D C -0.618 175.854 176.300 0.287 0.000 1.097 82 D CA -0.174 53.929 54.000 0.171 0.000 0.865 82 D CB 1.525 42.445 40.800 0.201 0.000 1.034 82 D HN 0.082 nan 8.370 nan 0.000 0.511 83 V N 2.357 122.383 119.914 0.187 0.000 2.472 83 V HA 0.772 4.893 4.120 0.001 0.000 0.290 83 V C 0.871 176.944 176.094 -0.036 0.000 1.037 83 V CA -0.669 61.665 62.300 0.057 0.000 0.908 83 V CB 1.857 33.692 31.823 0.020 0.000 0.985 83 V HN 0.599 nan 8.190 nan 0.000 0.454 84 G N 3.054 111.518 108.800 -0.562 0.000 2.707 84 G HA2 0.642 4.602 3.960 0.001 0.000 0.299 84 G HA3 0.642 4.602 3.960 0.001 0.000 0.299 84 G C -1.581 173.037 174.900 -0.471 0.000 1.442 84 G CA -0.352 44.240 45.100 -0.846 0.000 1.009 84 G HN 0.545 nan 8.290 nan 0.000 0.515 85 V N 3.480 123.294 119.914 -0.167 0.000 2.876 85 V HA 0.701 4.821 4.120 0.001 0.000 0.312 85 V C -0.731 175.392 176.094 0.048 0.000 1.085 85 V CA -0.869 61.390 62.300 -0.068 0.000 0.945 85 V CB 2.221 34.012 31.823 -0.054 0.000 1.017 85 V HN 1.009 nan 8.190 nan 0.000 0.428 86 H N 3.931 122.990 119.070 -0.018 0.000 2.865 86 H HA 0.540 5.097 4.556 0.001 0.000 0.362 86 H C -2.150 173.184 175.328 0.010 0.000 1.114 86 H CA -1.048 54.996 56.048 -0.006 0.000 1.208 86 H CB 2.028 31.770 29.762 -0.035 0.000 1.727 86 H HN 0.435 nan 8.280 nan 0.000 0.534 87 I N 4.170 124.786 120.570 0.078 0.000 2.388 87 I HA 0.105 4.275 4.170 0.001 0.000 0.281 87 I C -0.158 176.090 176.117 0.219 0.000 1.046 87 I CA -0.082 61.257 61.300 0.066 0.000 1.187 87 I CB 0.312 38.355 38.000 0.071 0.000 1.351 87 I HN 0.788 nan 8.210 nan 0.000 0.472 88 D N 5.327 125.852 120.400 0.208 0.000 2.870 88 D HA -0.193 4.448 4.640 0.001 0.000 0.228 88 D C 1.219 177.402 176.300 -0.195 0.000 1.147 88 D CA 1.428 55.558 54.000 0.216 0.000 0.757 88 D CB -0.976 39.977 40.800 0.256 0.000 1.091 88 D HN 1.048 nan 8.370 nan 0.000 0.429 89 G N -1.166 107.344 108.800 -0.484 0.000 2.238 89 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 89 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 89 G C 0.167 174.565 174.900 -0.837 0.000 0.996 89 G CA -0.154 43.932 45.100 -1.691 0.000 0.632 89 G HN 0.296 nan 8.290 nan 0.000 0.503 90 F N 2.364 122.187 119.950 -0.211 0.000 2.462 90 F HA 0.576 5.103 4.527 0.001 0.000 0.360 90 F C 1.206 177.001 175.800 -0.007 0.000 1.134 90 F CA -0.427 57.520 58.000 -0.088 0.000 1.148 90 F CB 0.400 39.368 39.000 -0.054 0.000 1.147 90 F HN 0.016 nan 8.300 nan 0.000 0.550 91 I N 2.860 123.494 120.570 0.106 0.000 2.577 91 I HA 0.602 4.773 4.170 0.001 0.000 0.300 91 I C 0.087 176.281 176.117 0.128 0.000 0.990 91 I CA -0.813 60.560 61.300 0.122 0.000 1.283 91 I CB 1.415 39.471 38.000 0.094 0.000 1.411 91 I HN 0.582 nan 8.210 nan 0.000 0.515 92 A N 3.389 126.283 122.820 0.124 0.000 2.446 92 A HA 0.463 4.784 4.320 0.001 0.000 0.282 92 A C -1.381 176.290 177.584 0.146 0.000 1.102 92 A CA -0.444 51.662 52.037 0.115 0.000 0.737 92 A CB 0.887 19.936 19.000 0.083 0.000 1.212 92 A HN 0.641 nan 8.150 nan 0.000 0.434 93 D N 1.906 122.419 120.400 0.189 0.000 2.453 93 D HA 0.604 5.245 4.640 0.001 0.000 0.238 93 D C -0.436 175.985 176.300 0.202 0.000 1.088 93 D CA 0.355 54.524 54.000 0.281 0.000 0.854 93 D CB 1.380 42.369 40.800 0.314 0.000 1.076 93 D HN 0.407 nan 8.370 nan 0.000 0.533 94 T N 1.464 116.130 114.554 0.186 0.000 2.896 94 T HA 0.872 5.223 4.350 0.001 0.000 0.297 94 T C -1.704 173.033 174.700 0.061 0.000 1.108 94 T CA -0.358 61.802 62.100 0.099 0.000 1.004 94 T CB 1.256 70.186 68.868 0.103 0.000 1.159 94 T HN 0.485 nan 8.240 nan 0.000 0.499 95 A N 1.516 124.310 122.820 -0.044 0.000 2.608 95 A HA 0.811 5.131 4.320 0.001 0.000 0.292 95 A C -1.124 176.332 177.584 -0.213 0.000 1.066 95 A CA -0.339 51.641 52.037 -0.095 0.000 0.676 95 A CB 1.176 20.117 19.000 -0.099 0.000 1.277 95 A HN 1.760 nan 8.150 nan 0.000 0.413 96 V N -2.012 117.728 119.914 -0.289 0.000 3.049 96 V HA 0.926 5.046 4.120 0.001 0.000 0.309 96 V C -0.596 175.123 176.094 -0.626 0.000 1.148 96 V CA -0.556 61.427 62.300 -0.529 0.000 0.990 96 V CB 1.576 33.294 31.823 -0.175 0.000 1.039 96 V HN 0.965 nan 8.190 nan 0.000 0.430 97 T N 3.084 117.019 114.554 -1.032 0.000 2.770 97 T HA 0.685 5.035 4.350 0.001 0.000 0.283 97 T C -0.324 174.221 174.700 -0.258 0.000 0.988 97 T CA -0.305 61.449 62.100 -0.577 0.000 0.957 97 T CB 1.105 69.611 68.868 -0.604 0.000 0.930 97 T HN 1.469 nan 8.240 nan 0.000 0.443 98 V N 2.006 121.828 119.914 -0.154 0.000 2.540 98 V HA 0.656 4.776 4.120 0.001 0.000 0.302 98 V C -0.161 175.850 176.094 -0.138 0.000 1.035 98 V CA -1.312 60.930 62.300 -0.097 0.000 0.873 98 V CB 1.694 33.474 31.823 -0.072 0.000 0.992 98 V HN 0.813 nan 8.190 nan 0.000 0.428 99 R N 3.815 124.196 120.500 -0.199 0.000 2.235 99 R HA 0.498 4.838 4.340 0.001 0.000 0.338 99 R C -0.613 175.563 176.300 -0.206 0.000 1.087 99 R CA -0.476 55.419 56.100 -0.343 0.000 0.948 99 R CB 1.023 30.979 30.300 -0.572 0.000 1.099 99 R HN 0.829 nan 8.270 nan 0.000 0.483 100 V N 4.390 124.211 119.914 -0.155 0.000 2.678 100 V HA -0.102 4.019 4.120 0.001 0.000 0.304 100 V C 1.585 177.626 176.094 -0.089 0.000 1.086 100 V CA 1.716 63.957 62.300 -0.097 0.000 1.246 100 V CB 0.545 32.323 31.823 -0.074 0.000 0.861 100 V HN 1.166 nan 8.190 nan 0.000 0.491 101 G N 3.677 112.438 108.800 -0.064 0.000 2.175 101 G HA2 -0.301 3.660 3.960 0.001 0.000 0.265 101 G HA3 -0.301 3.660 3.960 0.001 0.000 0.265 101 G C -0.019 174.849 174.900 -0.053 0.000 0.979 101 G CA 0.995 46.066 45.100 -0.049 0.000 0.663 101 G HN 0.596 nan 8.290 nan 0.000 0.533 102 M N -1.303 118.253 119.600 -0.074 0.000 2.812 102 M HA 0.664 5.144 4.480 0.001 0.000 0.285 102 M C -0.233 176.028 176.300 -0.066 0.000 1.216 102 M CA -0.990 54.267 55.300 -0.072 0.000 0.749 102 M CB 1.227 33.767 32.600 -0.100 0.000 1.756 102 M HN 0.083 nan 8.290 nan 0.000 0.439 103 E N -0.049 120.119 120.200 -0.054 0.000 2.254 103 E HA 0.337 4.687 4.350 0.001 0.000 0.258 103 E C -1.157 175.420 176.600 -0.039 0.000 1.033 103 E CA -0.872 55.508 56.400 -0.034 0.000 0.893 103 E CB 0.651 30.341 29.700 -0.016 0.000 1.204 103 E HN 0.401 nan 8.360 nan 0.000 0.425 104 E N 1.370 121.566 120.200 -0.008 0.000 2.376 104 E HA -0.001 4.349 4.350 0.001 0.000 0.266 104 E C -0.703 175.912 176.600 0.025 0.000 1.009 104 E CA -0.316 56.094 56.400 0.017 0.000 0.902 104 E CB 0.446 30.166 29.700 0.033 0.000 0.972 104 E HN 0.486 nan 8.360 nan 0.000 0.439 105 D N 2.742 123.173 120.400 0.051 0.000 2.616 105 D HA 0.081 4.721 4.640 0.001 0.000 0.260 105 D C 0.497 176.846 176.300 0.081 0.000 1.158 105 D CA -0.393 53.656 54.000 0.081 0.000 1.085 105 D CB 0.309 41.187 40.800 0.130 0.000 1.222 105 D HN 0.310 nan 8.370 nan 0.000 0.626 106 E N -0.553 119.723 120.200 0.125 0.000 2.023 106 E HA -0.102 4.248 4.350 0.001 0.000 0.196 106 E C 1.772 178.322 176.600 -0.083 0.000 1.003 106 E CA 0.949 57.448 56.400 0.165 0.000 0.809 106 E CB -0.572 29.371 29.700 0.404 0.000 0.755 106 E HN 0.392 nan 8.360 nan 0.000 0.449 107 L N 0.317 121.326 121.223 -0.357 0.000 1.997 107 L HA -0.234 4.106 4.340 0.001 0.000 0.216 107 L C 2.128 178.750 176.870 -0.413 0.000 1.074 107 L CA 1.989 56.223 54.840 -1.010 0.000 0.763 107 L CB -0.501 41.211 42.059 -0.580 0.000 0.890 107 L HN 0.214 nan 8.230 nan 0.000 0.434 108 M N -1.083 118.475 119.600 -0.069 0.000 2.117 108 M HA -0.229 4.251 4.480 0.001 0.000 0.262 108 M C 2.253 178.583 176.300 0.050 0.000 1.065 108 M CA 2.082 57.477 55.300 0.157 0.000 1.114 108 M CB -0.549 32.196 32.600 0.242 0.000 1.361 108 M HN 0.387 nan 8.290 nan 0.000 0.408 109 E N 0.641 120.811 120.200 -0.048 0.000 2.110 109 E HA -0.203 4.148 4.350 0.001 0.000 0.193 109 E C 1.949 178.481 176.600 -0.114 0.000 0.988 109 E CA 1.316 57.654 56.400 -0.105 0.000 0.804 109 E CB 0.031 29.710 29.700 -0.035 0.000 0.745 109 E HN 0.483 nan 8.360 nan 0.000 0.458 110 A N 1.204 123.966 122.820 -0.096 0.000 1.877 110 A HA -0.137 4.183 4.320 0.001 0.000 0.216 110 A C 2.408 179.964 177.584 -0.047 0.000 1.186 110 A CA 1.968 53.976 52.037 -0.049 0.000 0.620 110 A CB -0.863 18.076 19.000 -0.101 0.000 0.822 110 A HN 0.425 nan 8.150 nan 0.000 0.443 111 A N -0.493 122.303 122.820 -0.040 0.000 1.873 111 A HA -0.134 4.186 4.320 0.001 0.000 0.215 111 A C 2.160 179.719 177.584 -0.041 0.000 1.186 111 A CA 1.942 54.010 52.037 0.053 0.000 0.616 111 A CB -0.462 18.682 19.000 0.240 0.000 0.823 111 A HN 0.544 nan 8.150 nan 0.000 0.442 112 K N -0.625 119.551 120.400 -0.373 0.000 2.002 112 K HA -0.183 4.137 4.320 0.001 0.000 0.209 112 K C 1.876 178.283 176.600 -0.321 0.000 1.048 112 K CA 1.580 57.399 56.287 -0.780 0.000 0.930 112 K CB -0.148 31.638 32.500 -1.190 0.000 0.714 112 K HN 0.297 nan 8.250 nan 0.000 0.438 113 E N 0.360 120.429 120.200 -0.219 0.000 2.153 113 E HA -0.150 4.200 4.350 0.001 0.000 0.194 113 E C 1.838 178.404 176.600 -0.058 0.000 0.988 113 E CA 1.084 57.417 56.400 -0.111 0.000 0.811 113 E CB -0.272 29.384 29.700 -0.072 0.000 0.746 113 E HN 0.432 nan 8.360 nan 0.000 0.466 114 A N 1.079 123.873 122.820 -0.043 0.000 1.902 114 A HA -0.174 4.146 4.320 0.001 0.000 0.217 114 A C 2.215 179.802 177.584 0.005 0.000 1.181 114 A CA 1.334 53.371 52.037 -0.001 0.000 0.623 114 A CB -0.564 18.449 19.000 0.022 0.000 0.818 114 A HN 0.262 nan 8.150 nan 0.000 0.443 115 L N 0.593 121.812 121.223 -0.006 0.000 1.994 115 L HA -0.159 4.181 4.340 0.001 0.000 0.208 115 L C 1.880 178.767 176.870 0.029 0.000 1.071 115 L CA 2.304 57.160 54.840 0.027 0.000 0.745 115 L CB -1.058 41.022 42.059 0.034 0.000 0.892 115 L HN 0.350 nan 8.230 nan 0.000 0.431 116 N N 0.275 118.974 118.700 -0.002 0.000 2.104 116 N HA -0.181 4.559 4.740 0.001 0.000 0.190 116 N C 1.816 177.324 175.510 -0.002 0.000 1.024 116 N CA 1.677 54.726 53.050 -0.002 0.000 0.853 116 N CB -0.552 37.916 38.487 -0.031 0.000 1.008 116 N HN 0.538 nan 8.380 nan 0.000 0.424 117 A N 1.032 123.849 122.820 -0.005 0.000 1.877 117 A HA 0.003 4.324 4.320 0.001 0.000 0.216 117 A C 2.407 179.994 177.584 0.004 0.000 1.186 117 A CA 2.112 54.148 52.037 -0.002 0.000 0.620 117 A CB -0.966 18.034 19.000 0.000 0.000 0.822 117 A HN 0.327 nan 8.150 nan 0.000 0.443 118 A N -0.213 122.614 122.820 0.012 0.000 1.902 118 A HA -0.102 4.219 4.320 0.001 0.000 0.217 118 A C 2.147 179.735 177.584 0.007 0.000 1.181 118 A CA 1.593 53.638 52.037 0.013 0.000 0.623 118 A CB -0.616 18.399 19.000 0.024 0.000 0.818 118 A HN 0.504 nan 8.150 nan 0.000 0.443 119 I N 0.584 121.163 120.570 0.014 0.000 2.315 119 I HA -0.237 3.933 4.170 0.001 0.000 0.248 119 I C 2.836 178.952 176.117 -0.003 0.000 1.117 119 I CA 1.577 62.883 61.300 0.009 0.000 1.404 119 I CB -0.206 37.802 38.000 0.013 0.000 1.071 119 I HN 0.532 nan 8.210 nan 0.000 0.419 120 S N 0.555 116.253 115.700 -0.004 0.000 2.447 120 S HA -0.096 4.374 4.470 0.001 0.000 0.233 120 S C 1.778 176.373 174.600 -0.008 0.000 1.006 120 S CA 1.111 59.306 58.200 -0.008 0.000 0.957 120 S CB -0.685 62.509 63.200 -0.009 0.000 0.773 120 S HN 0.393 nan 8.310 nan 0.000 0.507 121 V N -1.409 118.500 119.914 -0.008 0.000 3.307 121 V HA 0.552 4.672 4.120 0.001 0.000 0.253 121 V C 1.221 177.307 176.094 -0.014 0.000 1.149 121 V CA -0.155 62.140 62.300 -0.010 0.000 1.112 121 V CB -1.369 30.450 31.823 -0.007 0.000 0.777 121 V HN 0.574 nan 8.190 nan 0.000 0.464 122 A N 2.302 125.112 122.820 -0.016 0.000 2.515 122 A HA 0.568 4.888 4.320 0.001 0.000 0.263 122 A C 0.373 177.949 177.584 -0.013 0.000 1.096 122 A CA 0.339 52.362 52.037 -0.023 0.000 0.769 122 A CB -0.201 18.787 19.000 -0.019 0.000 1.040 122 A HN 0.505 nan 8.150 nan 0.000 0.505 123 R N 1.018 121.508 120.500 -0.016 0.000 2.604 123 R HA 0.451 4.791 4.340 0.001 0.000 0.261 123 R C -0.549 175.744 176.300 -0.012 0.000 1.080 123 R CA -0.177 55.918 56.100 -0.008 0.000 0.917 123 R CB 1.645 31.940 30.300 -0.009 0.000 1.252 123 R HN 0.991 nan 8.270 nan 0.000 0.456 124 A N 0.539 123.359 122.820 -0.001 0.000 2.566 124 A HA 0.395 4.715 4.320 0.001 0.000 0.245 124 A C 1.274 178.845 177.584 -0.023 0.000 1.056 124 A CA 1.554 53.587 52.037 -0.005 0.000 0.757 124 A CB -0.395 18.610 19.000 0.007 0.000 0.979 124 A HN 1.120 nan 8.150 nan 0.000 0.508 125 G N 1.073 109.847 108.800 -0.044 0.000 2.195 125 G HA2 -0.146 3.814 3.960 0.001 0.000 0.224 125 G HA3 -0.146 3.814 3.960 0.001 0.000 0.224 125 G C 0.163 175.031 174.900 -0.054 0.000 0.990 125 G CA 0.010 45.080 45.100 -0.051 0.000 0.639 125 G HN 1.413 nan 8.290 nan 0.000 0.514 126 V N 1.795 121.678 119.914 -0.052 0.000 2.465 126 V HA 0.407 4.527 4.120 0.001 0.000 0.279 126 V C 0.668 176.725 176.094 -0.061 0.000 1.045 126 V CA -0.537 61.737 62.300 -0.044 0.000 0.938 126 V CB 1.569 33.372 31.823 -0.034 0.000 0.986 126 V HN 0.381 nan 8.190 nan 0.000 0.467 127 E N 3.399 123.574 120.200 -0.041 0.000 2.360 127 E HA 0.206 4.556 4.350 0.001 0.000 0.269 127 E C 0.931 177.517 176.600 -0.024 0.000 1.022 127 E CA -0.260 56.118 56.400 -0.036 0.000 0.887 127 E CB 1.242 30.935 29.700 -0.013 0.000 0.990 127 E HN 0.543 nan 8.360 nan 0.000 0.426 128 I N 3.346 123.904 120.570 -0.020 0.000 2.248 128 I HA -0.361 3.810 4.170 0.001 0.000 0.248 128 I C 2.354 178.452 176.117 -0.031 0.000 1.107 128 I CA 1.508 62.781 61.300 -0.046 0.000 1.373 128 I CB -0.401 37.586 38.000 -0.022 0.000 1.055 128 I HN 0.567 nan 8.210 nan 0.000 0.418 129 K N 0.349 120.730 120.400 -0.033 0.000 2.281 129 K HA -0.193 4.128 4.320 0.001 0.000 0.203 129 K C 1.601 178.298 176.600 0.162 0.000 1.046 129 K CA 1.143 57.410 56.287 -0.034 0.000 0.938 129 K CB -0.222 32.162 32.500 -0.194 0.000 0.737 129 K HN 0.236 nan 8.250 nan 0.000 0.458 130 E N 1.312 121.581 120.200 0.115 0.000 2.077 130 E HA -0.118 4.232 4.350 0.001 0.000 0.193 130 E C 2.040 178.681 176.600 0.069 0.000 0.989 130 E CA 0.876 57.338 56.400 0.104 0.000 0.800 130 E CB -0.276 29.451 29.700 0.044 0.000 0.746 130 E HN 0.248 nan 8.360 nan 0.000 0.452 131 L N 0.421 121.664 121.223 0.033 0.000 2.046 131 L HA -0.097 4.243 4.340 0.001 0.000 0.208 131 L C 2.379 179.277 176.870 0.047 0.000 1.077 131 L CA 1.946 56.796 54.840 0.017 0.000 0.747 131 L CB -1.075 40.970 42.059 -0.024 0.000 0.896 131 L HN 0.193 nan 8.230 nan 0.000 0.432 132 G N -0.931 107.909 108.800 0.067 0.000 2.459 132 G HA2 -0.351 3.610 3.960 0.001 0.000 0.217 132 G HA3 -0.351 3.610 3.960 0.001 0.000 0.217 132 G C 1.708 176.691 174.900 0.138 0.000 1.183 132 G CA 1.042 46.199 45.100 0.093 0.000 0.776 132 G HN 0.355 nan 8.290 nan 0.000 0.552 133 K N 0.581 121.102 120.400 0.201 0.000 2.032 133 K HA -0.037 4.283 4.320 0.001 0.000 0.209 133 K C 2.821 179.445 176.600 0.039 0.000 1.048 133 K CA 1.460 57.813 56.287 0.111 0.000 0.927 133 K CB -0.400 32.091 32.500 -0.015 0.000 0.712 133 K HN 0.205 nan 8.250 nan 0.000 0.441 134 A N 1.306 124.147 122.820 0.035 0.000 1.908 134 A HA -0.172 4.148 4.320 0.001 0.000 0.218 134 A C 2.125 179.726 177.584 0.029 0.000 1.181 134 A CA 1.739 53.787 52.037 0.018 0.000 0.627 134 A CB -0.606 18.404 19.000 0.015 0.000 0.818 134 A HN 0.389 nan 8.150 nan 0.000 0.445 135 I N -1.042 119.555 120.570 0.045 0.000 2.163 135 I HA -0.231 3.939 4.170 0.001 0.000 0.240 135 I C 2.601 178.755 176.117 0.061 0.000 1.081 135 I CA 1.742 63.073 61.300 0.052 0.000 1.353 135 I CB -0.379 37.660 38.000 0.065 0.000 1.054 135 I HN 0.522 nan 8.210 nan 0.000 0.407 136 E N 1.184 121.426 120.200 0.070 0.000 2.085 136 E HA -0.253 4.097 4.350 0.001 0.000 0.194 136 E C 1.821 178.457 176.600 0.059 0.000 0.994 136 E CA 1.546 57.990 56.400 0.074 0.000 0.801 136 E CB 0.088 29.839 29.700 0.086 0.000 0.743 136 E HN 0.423 nan 8.360 nan 0.000 0.453 137 N N 0.599 119.322 118.700 0.039 0.000 2.270 137 N HA -0.110 4.630 4.740 0.001 0.000 0.181 137 N C 1.448 176.978 175.510 0.035 0.000 1.016 137 N CA 0.748 53.813 53.050 0.024 0.000 0.870 137 N CB -0.083 38.404 38.487 -0.000 0.000 0.979 137 N HN 0.208 nan 8.380 nan 0.000 0.431 138 E N 0.469 120.693 120.200 0.040 0.000 2.152 138 E HA 0.031 4.382 4.350 0.001 0.000 0.192 138 E C 1.964 178.612 176.600 0.079 0.000 0.983 138 E CA 0.366 56.792 56.400 0.044 0.000 0.818 138 E CB 0.115 29.832 29.700 0.027 0.000 0.758 138 E HN 0.435 nan 8.360 nan 0.000 0.467 139 I N 0.352 120.979 120.570 0.095 0.000 2.339 139 I HA -0.142 4.029 4.170 0.001 0.000 0.245 139 I C 2.493 178.724 176.117 0.191 0.000 1.096 139 I CA 0.535 61.927 61.300 0.153 0.000 1.408 139 I CB -0.075 38.003 38.000 0.129 0.000 1.092 139 I HN -0.042 nan 8.210 nan 0.000 0.423 140 R N 1.487 122.056 120.500 0.114 0.000 2.073 140 R HA -0.151 4.189 4.340 0.001 0.000 0.229 140 R C 2.214 178.539 176.300 0.041 0.000 1.120 140 R CA 1.324 57.468 56.100 0.074 0.000 0.967 140 R CB -0.472 29.857 30.300 0.048 0.000 0.862 140 R HN 0.371 nan 8.270 nan 0.000 0.436 141 K N 1.106 121.532 120.400 0.043 0.000 2.442 141 K HA -0.119 4.202 4.320 0.001 0.000 0.199 141 K C 1.519 178.132 176.600 0.023 0.000 1.044 141 K CA 1.364 57.664 56.287 0.022 0.000 0.941 141 K CB 0.022 32.535 32.500 0.023 0.000 0.759 141 K HN 0.055 nan 8.250 nan 0.000 0.472 142 R N -0.399 120.141 120.500 0.067 0.000 2.362 142 R HA 0.093 4.433 4.340 0.001 0.000 0.227 142 R C 0.466 176.644 176.300 -0.203 0.000 0.905 142 R CA 0.478 56.629 56.100 0.084 0.000 1.067 142 R CB 0.720 31.225 30.300 0.342 0.000 1.078 142 R HN 0.544 nan 8.270 nan 0.000 0.516 143 G N 0.741 109.420 108.800 -0.202 0.000 2.143 143 G HA2 -0.279 3.682 3.960 0.001 0.000 0.249 143 G HA3 -0.279 3.682 3.960 0.001 0.000 0.249 143 G C -0.009 174.605 174.900 -0.477 0.000 0.981 143 G CA -0.048 44.838 45.100 -0.356 0.000 0.665 143 G HN 0.208 nan 8.290 nan 0.000 0.528 144 F N -0.246 119.711 119.950 0.011 0.000 2.518 144 F HA 0.775 5.302 4.527 0.000 0.000 0.338 144 F C 0.592 176.402 175.800 0.017 0.000 1.065 144 F CA -1.024 56.983 58.000 0.012 0.000 1.012 144 F CB 1.277 40.288 39.000 0.018 0.000 1.297 144 F HN -0.165 nan 8.300 nan 0.000 0.489 145 K N 2.052 122.589 120.400 0.229 0.000 2.358 145 K HA 0.407 4.728 4.320 0.001 0.000 0.260 145 K C -2.767 173.907 176.600 0.124 0.000 0.956 145 K CA -1.970 54.396 56.287 0.131 0.000 0.834 145 K CB 1.152 33.703 32.500 0.085 0.000 1.102 145 K HN 0.073 nan 8.250 nan 0.000 0.431 146 P HA 0.091 nan 4.420 nan 0.000 0.271 146 P C -0.378 176.973 177.300 0.086 0.000 1.218 146 P CA -0.129 63.036 63.100 0.109 0.000 0.780 146 P CB 0.525 32.285 31.700 0.100 0.000 0.901 147 I N 2.590 123.218 120.570 0.096 0.000 2.337 147 I HA -0.002 4.168 4.170 0.001 0.000 0.291 147 I C 1.796 177.917 176.117 0.006 0.000 1.046 147 I CA -0.346 60.970 61.300 0.027 0.000 1.324 147 I CB 1.165 39.152 38.000 -0.021 0.000 1.409 147 I HN 0.199 nan 8.210 nan 0.000 0.494 148 V N 2.828 122.736 119.914 -0.010 0.000 2.951 148 V HA -0.041 4.079 4.120 0.001 0.000 0.255 148 V C 1.139 177.212 176.094 -0.035 0.000 1.088 148 V CA 0.973 63.270 62.300 -0.006 0.000 1.109 148 V CB -0.678 31.145 31.823 0.000 0.000 0.724 148 V HN 0.944 nan 8.190 nan 0.000 0.471 149 N N 0.676 119.328 118.700 -0.080 0.000 2.458 149 N HA 0.363 5.104 4.740 0.001 0.000 0.274 149 N C -0.631 174.774 175.510 -0.175 0.000 1.242 149 N CA -0.174 52.813 53.050 -0.105 0.000 0.904 149 N CB 0.611 39.034 38.487 -0.106 0.000 1.206 149 N HN 0.537 nan 8.380 nan 0.000 0.510 150 L N 0.406 121.521 121.223 -0.180 0.000 2.562 150 L HA 0.452 4.792 4.340 0.001 0.000 0.266 150 L C -1.091 175.742 176.870 -0.061 0.000 0.949 150 L CA -0.290 54.384 54.840 -0.277 0.000 0.879 150 L CB 2.001 43.623 42.059 -0.729 0.000 1.278 150 L HN 0.336 nan 8.230 nan 0.000 0.404 151 S N 1.109 116.846 115.700 0.062 0.000 2.643 151 S HA 0.734 5.204 4.470 0.001 0.000 0.270 151 S C -0.180 174.598 174.600 0.297 0.000 1.166 151 S CA -0.408 57.902 58.200 0.183 0.000 0.815 151 S CB 1.383 64.656 63.200 0.122 0.000 1.139 151 S HN 0.686 nan 8.310 nan 0.000 0.472 152 G N -0.106 108.847 108.800 0.255 0.000 2.716 152 G HA2 0.512 4.473 3.960 0.001 0.000 0.251 152 G HA3 0.512 4.473 3.960 0.001 0.000 0.251 152 G C -0.432 174.664 174.900 0.327 0.000 1.224 152 G CA 0.098 45.328 45.100 0.217 0.000 0.891 152 G HN 1.445 nan 8.290 nan 0.000 0.561 153 H N -3.047 116.181 119.070 0.263 0.000 3.094 153 H HA 0.497 5.053 4.556 0.001 0.000 0.335 153 H C -0.599 174.777 175.328 0.079 0.000 1.254 153 H CA -1.070 55.110 56.048 0.221 0.000 1.240 153 H CB 1.111 30.985 29.762 0.187 0.000 1.936 153 H HN 0.565 nan 8.280 nan 0.000 0.536 154 K N 1.813 122.122 120.400 -0.152 0.000 2.355 154 K HA 0.344 4.665 4.320 0.001 0.000 0.270 154 K C -0.813 175.585 176.600 -0.337 0.000 1.003 154 K CA -0.183 55.549 56.287 -0.924 0.000 0.957 154 K CB 0.470 32.393 32.500 -0.961 0.000 0.939 154 K HN 0.585 nan 8.250 nan 0.000 0.482 155 I N 3.024 123.387 120.570 -0.344 0.000 2.545 155 I HA 0.278 4.448 4.170 0.001 0.000 0.292 155 I C -0.563 175.485 176.117 -0.115 0.000 1.040 155 I CA -0.617 60.607 61.300 -0.127 0.000 1.068 155 I CB 2.148 40.114 38.000 -0.057 0.000 1.251 155 I HN 0.666 nan 8.210 nan 0.000 0.424 156 E N 3.523 123.676 120.200 -0.078 0.000 2.392 156 E HA 0.420 4.771 4.350 0.001 0.000 0.269 156 E C -0.884 175.640 176.600 -0.127 0.000 0.924 156 E CA -1.231 55.125 56.400 -0.074 0.000 0.784 156 E CB 2.222 31.890 29.700 -0.054 0.000 1.292 156 E HN 0.385 nan 8.360 nan 0.000 0.447 157 R N 1.401 121.766 120.500 -0.225 0.000 2.485 157 R HA -0.124 4.216 4.340 0.001 0.000 0.304 157 R C -0.727 175.455 176.300 -0.196 0.000 0.934 157 R CA 0.701 56.520 56.100 -0.470 0.000 1.102 157 R CB -0.237 29.722 30.300 -0.568 0.000 0.906 157 R HN 0.639 nan 8.270 nan 0.000 0.407 158 Y N 0.844 121.005 120.300 -0.232 0.000 4.079 158 Y HA -0.326 4.225 4.550 0.001 0.000 0.223 158 Y C -0.172 175.685 175.900 -0.073 0.000 1.155 158 Y CA 1.525 59.529 58.100 -0.161 0.000 1.805 158 Y CB -1.125 37.251 38.460 -0.140 0.000 1.571 158 Y HN 0.628 nan 8.280 nan 0.000 0.654 159 K N 0.223 120.647 120.400 0.040 0.000 2.764 159 K HA 0.309 4.630 4.320 0.001 0.000 0.239 159 K C 0.425 177.030 176.600 0.007 0.000 1.048 159 K CA -0.516 55.799 56.287 0.048 0.000 1.057 159 K CB 0.489 33.010 32.500 0.036 0.000 1.251 159 K HN 0.052 nan 8.250 nan 0.000 0.524 160 L N 2.672 123.895 121.223 -0.000 0.000 1.970 160 L HA -0.077 4.263 4.340 0.001 0.000 0.212 160 L C 0.021 176.724 176.870 -0.278 0.000 1.071 160 L CA 2.075 56.834 54.840 -0.136 0.000 0.751 160 L CB -0.302 41.612 42.059 -0.242 0.000 0.889 160 L HN 0.598 nan 8.230 nan 0.000 0.432 161 H N -1.212 117.832 119.070 -0.043 0.000 2.685 161 H HA 0.484 5.041 4.556 0.001 0.000 0.286 161 H C 0.882 176.205 175.328 -0.007 0.000 1.102 161 H CA 0.284 56.292 56.048 -0.066 0.000 1.254 161 H CB 1.148 30.820 29.762 -0.150 0.000 1.397 161 H HN 0.267 nan 8.280 nan 0.000 0.473 162 A N 2.909 125.766 122.820 0.061 0.000 2.169 162 A HA 0.277 4.598 4.320 0.001 0.000 0.212 162 A C 2.006 179.591 177.584 0.000 0.000 1.153 162 A CA 0.822 52.856 52.037 -0.005 0.000 0.756 162 A CB -0.185 18.751 19.000 -0.106 0.000 0.813 162 A HN 0.953 nan 8.150 nan 0.000 0.471 163 G N -1.516 107.306 108.800 0.036 0.000 2.192 163 G HA2 -0.131 3.829 3.960 0.001 0.000 0.193 163 G HA3 -0.131 3.829 3.960 0.001 0.000 0.193 163 G C -0.024 174.883 174.900 0.011 0.000 0.999 163 G CA 0.012 45.127 45.100 0.025 0.000 0.659 163 G HN 0.416 nan 8.290 nan 0.000 0.503 164 I N 2.110 122.685 120.570 0.009 0.000 2.410 164 I HA 0.446 4.616 4.170 0.001 0.000 0.286 164 I C 0.045 176.278 176.117 0.193 0.000 1.009 164 I CA -0.606 60.711 61.300 0.028 0.000 1.111 164 I CB 1.865 39.788 38.000 -0.128 0.000 1.262 164 I HN 0.042 nan 8.210 nan 0.000 0.443 165 S N 6.463 122.259 115.700 0.159 0.000 2.687 165 S HA 0.606 5.077 4.470 0.001 0.000 0.283 165 S C 0.027 174.716 174.600 0.147 0.000 1.170 165 S CA -0.532 57.781 58.200 0.188 0.000 1.008 165 S CB 1.804 65.075 63.200 0.119 0.000 1.026 165 S HN 0.424 nan 8.310 nan 0.000 0.541 166 I N 3.052 123.708 120.570 0.143 0.000 2.750 166 I HA 0.254 4.424 4.170 0.001 0.000 0.279 166 I C -2.463 173.697 176.117 0.072 0.000 1.206 166 I CA -2.174 59.165 61.300 0.065 0.000 1.101 166 I CB 1.051 39.081 38.000 0.049 0.000 1.431 166 I HN 0.286 nan 8.210 nan 0.000 0.551 167 P HA 0.040 nan 4.420 nan 0.000 0.269 167 P C -0.138 177.198 177.300 0.061 0.000 1.217 167 P CA 0.197 63.324 63.100 0.044 0.000 0.783 167 P CB 0.677 32.378 31.700 0.002 0.000 0.898 168 N N -0.209 118.538 118.700 0.079 0.000 2.314 168 N HA 0.151 4.891 4.740 0.001 0.000 0.200 168 N C 0.256 175.817 175.510 0.086 0.000 1.135 168 N CA -0.129 52.979 53.050 0.097 0.000 0.835 168 N CB -0.376 38.190 38.487 0.132 0.000 0.989 168 N HN 0.453 nan 8.380 nan 0.000 0.478 169 I N -4.296 116.318 120.570 0.072 0.000 2.969 169 I HA 0.410 4.581 4.170 0.001 0.000 0.307 169 I C -1.129 175.046 176.117 0.096 0.000 1.149 169 I CA -1.438 59.916 61.300 0.089 0.000 1.008 169 I CB 1.304 39.347 38.000 0.072 0.000 1.232 169 I HN -0.188 nan 8.210 nan 0.000 0.435 170 Y N 3.206 123.507 120.300 0.003 0.000 2.359 170 Y HA 0.553 5.103 4.550 0.001 0.000 0.334 170 Y C -0.400 175.490 175.900 -0.016 0.000 1.058 170 Y CA 0.017 58.110 58.100 -0.011 0.000 1.244 170 Y CB 0.698 39.157 38.460 -0.002 0.000 1.187 170 Y HN 0.518 nan 8.280 nan 0.000 0.510 171 R N 7.316 127.415 120.500 -0.669 0.000 2.532 171 R HA 0.235 4.575 4.340 0.001 0.000 0.297 171 R C -2.196 173.647 176.300 -0.761 0.000 0.984 171 R CA -1.932 53.834 56.100 -0.556 0.000 0.884 171 R CB 1.678 31.695 30.300 -0.472 0.000 1.182 171 R HN 0.467 nan 8.270 nan 0.000 0.442 172 P HA -0.162 nan 4.420 nan 0.000 0.225 172 P C 0.539 177.770 177.300 -0.115 0.000 1.148 172 P CA 1.283 64.234 63.100 -0.250 0.000 0.779 172 P CB 0.097 31.790 31.700 -0.012 0.000 0.780 173 H N -2.973 116.012 119.070 -0.142 0.000 2.586 173 H HA 0.202 4.759 4.556 0.001 0.000 0.273 173 H C -0.258 175.041 175.328 -0.049 0.000 0.997 173 H CA -0.168 55.839 56.048 -0.068 0.000 1.177 173 H CB -0.493 29.243 29.762 -0.043 0.000 1.471 173 H HN -0.004 nan 8.280 nan 0.000 0.538 174 D N 2.056 122.211 120.400 -0.408 0.000 2.608 174 D HA 0.056 4.697 4.640 0.001 0.000 0.224 174 D C -0.103 176.148 176.300 -0.082 0.000 1.123 174 D CA 0.056 53.915 54.000 -0.235 0.000 1.030 174 D CB -0.425 40.204 40.800 -0.286 0.000 1.093 174 D HN 0.552 nan 8.370 nan 0.000 0.497 175 N N 0.536 119.236 118.700 -0.000 0.000 2.251 175 N HA -0.029 4.711 4.740 0.001 0.000 0.217 175 N C 0.161 175.706 175.510 0.058 0.000 1.124 175 N CA -0.412 52.651 53.050 0.022 0.000 0.843 175 N CB 0.398 38.901 38.487 0.027 0.000 1.024 175 N HN 0.342 nan 8.380 nan 0.000 0.501 176 Y N 1.554 121.852 120.300 -0.005 0.000 2.511 176 Y HA 0.105 4.656 4.550 0.001 0.000 0.332 176 Y C -0.138 175.766 175.900 0.006 0.000 1.177 176 Y CA -0.276 57.839 58.100 0.024 0.000 1.422 176 Y CB 0.563 39.059 38.460 0.060 0.000 1.271 176 Y HN -0.251 nan 8.280 nan 0.000 0.550 177 V N 8.286 127.689 119.914 -0.852 0.000 2.370 177 V HA 0.172 4.292 4.120 0.001 0.000 0.279 177 V C 0.034 175.702 176.094 -0.711 0.000 1.029 177 V CA -1.014 60.939 62.300 -0.578 0.000 0.870 177 V CB 0.986 32.598 31.823 -0.352 0.000 0.984 177 V HN 0.682 nan 8.190 nan 0.000 0.451 178 L N 6.313 127.376 121.223 -0.268 0.000 2.540 178 L HA 0.243 4.583 4.340 0.001 0.000 0.276 178 L C 0.518 177.374 176.870 -0.025 0.000 1.212 178 L CA 0.455 55.282 54.840 -0.023 0.000 0.893 178 L CB 0.047 42.094 42.059 -0.019 0.000 1.138 178 L HN 0.759 nan 8.230 nan 0.000 0.491 179 K N 2.169 122.618 120.400 0.082 0.000 2.444 179 K HA 0.480 4.801 4.320 0.001 0.000 0.252 179 K C -0.967 175.694 176.600 0.103 0.000 0.993 179 K CA -1.036 55.286 56.287 0.059 0.000 0.847 179 K CB 1.633 34.159 32.500 0.043 0.000 1.340 179 K HN 0.339 nan 8.250 nan 0.000 0.446 180 E N 0.191 120.432 120.200 0.069 0.000 2.480 180 E HA 0.085 4.435 4.350 0.001 0.000 0.258 180 E C 0.566 177.216 176.600 0.084 0.000 0.984 180 E CA 1.302 57.743 56.400 0.068 0.000 0.930 180 E CB 0.253 29.980 29.700 0.045 0.000 0.936 180 E HN 0.926 nan 8.360 nan 0.000 0.466 181 G N 3.443 112.296 108.800 0.089 0.000 2.259 181 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 181 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 181 G C -0.080 174.886 174.900 0.110 0.000 1.001 181 G CA -0.275 44.879 45.100 0.089 0.000 0.627 181 G HN 0.561 nan 8.290 nan 0.000 0.501 182 D N 0.650 121.143 120.400 0.155 0.000 2.443 182 D HA 0.454 5.094 4.640 0.001 0.000 0.239 182 D C 0.336 176.737 176.300 0.168 0.000 1.136 182 D CA 0.447 54.562 54.000 0.191 0.000 0.879 182 D CB 1.738 42.788 40.800 0.417 0.000 1.195 182 D HN 0.264 nan 8.370 nan 0.000 0.443 183 V N 3.537 123.468 119.914 0.028 0.000 2.444 183 V HA 0.440 4.560 4.120 0.001 0.000 0.294 183 V C -0.493 175.509 176.094 -0.153 0.000 1.022 183 V CA -0.709 61.604 62.300 0.022 0.000 0.850 183 V CB 0.771 32.602 31.823 0.013 0.000 0.992 183 V HN 0.334 nan 8.190 nan 0.000 0.426 184 F N 2.147 122.107 119.950 0.018 0.000 2.588 184 F HA 0.817 5.344 4.527 0.001 0.000 0.314 184 F C 0.297 176.052 175.800 -0.076 0.000 1.069 184 F CA -0.693 57.288 58.000 -0.032 0.000 0.931 184 F CB 2.205 41.206 39.000 0.000 0.000 1.260 184 F HN 0.510 nan 8.300 nan 0.000 0.465 185 A N 3.944 126.759 122.820 -0.009 0.000 2.273 185 A HA 0.758 5.078 4.320 0.001 0.000 0.315 185 A C -0.881 176.669 177.584 -0.056 0.000 1.256 185 A CA -0.476 51.482 52.037 -0.131 0.000 0.851 185 A CB 0.081 18.791 19.000 -0.483 0.000 1.172 185 A HN 0.677 nan 8.150 nan 0.000 0.508 186 I N 2.920 123.520 120.570 0.050 0.000 2.312 186 I HA 0.271 4.441 4.170 0.001 0.000 0.290 186 I C -0.002 176.160 176.117 0.075 0.000 1.008 186 I CA -0.091 61.254 61.300 0.074 0.000 1.226 186 I CB 1.303 39.352 38.000 0.081 0.000 1.371 186 I HN 0.808 nan 8.210 nan 0.000 0.468 187 E N 7.039 127.299 120.200 0.099 0.000 3.374 187 E HA 0.349 4.699 4.350 0.001 0.000 0.223 187 E C -2.818 173.822 176.600 0.067 0.000 1.210 187 E CA -1.998 54.435 56.400 0.054 0.000 0.987 187 E CB 0.590 30.368 29.700 0.129 0.000 1.322 187 E HN 0.214 nan 8.360 nan 0.000 0.404 188 P HA 0.042 nan 4.420 nan 0.000 0.267 188 P C -1.021 176.263 177.300 -0.028 0.000 1.205 188 P CA 0.238 63.390 63.100 0.087 0.000 0.765 188 P CB 0.162 31.901 31.700 0.066 0.000 0.828 189 F N 1.971 121.945 119.950 0.040 0.000 2.467 189 F HA 0.608 5.136 4.527 0.001 0.000 0.336 189 F C 0.498 176.305 175.800 0.012 0.000 1.123 189 F CA -0.491 57.518 58.000 0.015 0.000 0.964 189 F CB 1.703 40.699 39.000 -0.008 0.000 1.136 189 F HN 0.262 nan 8.300 nan 0.000 0.447 190 A N 2.325 125.225 122.820 0.132 0.000 2.374 190 A HA 0.859 5.179 4.320 0.001 0.000 0.317 190 A C -0.638 176.963 177.584 0.030 0.000 1.094 190 A CA -0.600 51.477 52.037 0.068 0.000 0.765 190 A CB 1.979 20.964 19.000 -0.025 0.000 1.268 190 A HN 0.634 nan 8.150 nan 0.000 0.438 191 T N 0.105 114.695 114.554 0.060 0.000 2.821 191 T HA 0.477 4.827 4.350 0.001 0.000 0.306 191 T C 0.196 174.978 174.700 0.136 0.000 1.313 191 T CA 0.044 62.169 62.100 0.041 0.000 1.012 191 T CB 0.886 69.774 68.868 0.034 0.000 1.298 191 T HN 1.061 nan 8.240 nan 0.000 0.502 192 I N 0.110 120.741 120.570 0.101 0.000 3.875 192 I HA 0.520 4.690 4.170 0.001 0.000 0.329 192 I C 0.955 177.108 176.117 0.059 0.000 1.295 192 I CA -0.536 60.849 61.300 0.141 0.000 1.129 192 I CB -0.413 37.654 38.000 0.112 0.000 1.008 192 I HN 0.473 nan 8.210 nan 0.000 0.413 193 G N 0.825 109.648 108.800 0.038 0.000 2.630 193 G HA2 0.500 4.461 3.960 0.001 0.000 0.223 193 G HA3 0.500 4.461 3.960 0.001 0.000 0.223 193 G C 0.975 175.887 174.900 0.020 0.000 1.434 193 G CA 0.092 45.201 45.100 0.015 0.000 1.057 193 G HN 0.211 nan 8.290 nan 0.000 0.570 194 A N -2.033 120.792 122.820 0.008 0.000 1.968 194 A HA 0.419 4.740 4.320 0.001 0.000 0.217 194 A C 1.783 179.374 177.584 0.013 0.000 1.169 194 A CA 1.832 53.872 52.037 0.006 0.000 0.638 194 A CB -0.654 18.344 19.000 -0.004 0.000 0.812 194 A HN 2.403 nan 8.150 nan 0.000 0.446 195 G N -1.281 107.526 108.800 0.012 0.000 2.356 195 G HA2 -0.082 3.879 3.960 0.001 0.000 0.233 195 G HA3 -0.082 3.879 3.960 0.001 0.000 0.233 195 G C -0.306 174.589 174.900 -0.009 0.000 1.105 195 G CA 0.285 45.395 45.100 0.017 0.000 0.861 195 G HN 0.933 nan 8.290 nan 0.000 0.493 196 Q N -0.669 119.114 119.800 -0.030 0.000 2.320 196 Q HA 0.626 4.966 4.340 0.001 0.000 0.272 196 Q C -1.372 174.583 176.000 -0.075 0.000 1.023 196 Q CA -0.790 54.980 55.803 -0.055 0.000 0.855 196 Q CB 2.755 31.468 28.738 -0.041 0.000 1.367 196 Q HN 0.517 nan 8.270 nan 0.000 0.406 197 V N 4.814 124.661 119.914 -0.113 0.000 2.732 197 V HA 0.712 4.832 4.120 0.001 0.000 0.310 197 V C -0.547 175.479 176.094 -0.114 0.000 1.053 197 V CA -0.577 61.644 62.300 -0.131 0.000 0.957 197 V CB 1.786 33.482 31.823 -0.212 0.000 1.018 197 V HN 0.813 nan 8.190 nan 0.000 0.452 198 I N 2.419 122.929 120.570 -0.099 0.000 2.969 198 I HA 0.516 4.686 4.170 0.001 0.000 0.307 198 I C -0.426 175.643 176.117 -0.079 0.000 1.149 198 I CA -0.686 60.565 61.300 -0.083 0.000 1.008 198 I CB 2.402 40.365 38.000 -0.061 0.000 1.232 198 I HN 0.633 nan 8.210 nan 0.000 0.435 199 E N 4.667 124.824 120.200 -0.073 0.000 2.289 199 E HA 0.457 4.807 4.350 0.001 0.000 0.278 199 E C -1.199 175.371 176.600 -0.049 0.000 1.032 199 E CA -0.347 56.014 56.400 -0.064 0.000 0.854 199 E CB 1.784 31.442 29.700 -0.070 0.000 1.046 199 E HN 0.407 nan 8.360 nan 0.000 0.409 200 V N 0.479 120.369 119.914 -0.040 0.000 3.012 200 V HA 0.524 4.645 4.120 0.001 0.000 0.307 200 V C -2.797 173.281 176.094 -0.027 0.000 1.166 200 V CA -2.738 59.545 62.300 -0.028 0.000 0.974 200 V CB 1.623 33.438 31.823 -0.013 0.000 1.040 200 V HN 0.438 nan 8.190 nan 0.000 0.428 201 P HA 0.368 nan 4.420 nan 0.000 0.270 201 P C -2.629 174.662 177.300 -0.016 0.000 1.227 201 P CA -0.464 62.612 63.100 -0.041 0.000 0.788 201 P CB -0.559 31.117 31.700 -0.041 0.000 0.926 202 P HA 0.287 nan 4.420 nan 0.000 0.297 202 P C -0.789 176.412 177.300 -0.165 0.000 1.307 202 P CA -0.319 62.706 63.100 -0.124 0.000 0.773 202 P CB 0.373 31.966 31.700 -0.178 0.000 1.265 203 T N 1.069 115.493 114.554 -0.216 0.000 2.801 203 T HA 0.362 4.712 4.350 0.001 0.000 0.306 203 T C 0.767 175.252 174.700 -0.358 0.000 1.020 203 T CA -0.198 61.721 62.100 -0.301 0.000 0.948 203 T CB -0.302 68.385 68.868 -0.302 0.000 0.962 203 T HN 0.212 nan 8.240 nan 0.000 0.465 204 L N 3.061 124.073 121.223 -0.352 0.000 2.664 204 L HA 0.494 4.835 4.340 0.001 0.000 0.233 204 L C 0.129 176.865 176.870 -0.224 0.000 1.113 204 L CA 0.268 54.961 54.840 -0.244 0.000 0.896 204 L CB 0.287 42.177 42.059 -0.282 0.000 1.163 204 L HN 0.481 nan 8.230 nan 0.000 0.497 205 I N -1.119 119.198 120.570 -0.422 0.000 2.582 205 I HA 0.381 4.551 4.170 0.001 0.000 0.292 205 I C -1.129 174.631 176.117 -0.595 0.000 1.066 205 I CA -0.631 60.422 61.300 -0.411 0.000 1.053 205 I CB 2.048 39.835 38.000 -0.355 0.000 1.241 205 I HN -0.171 nan 8.210 nan 0.000 0.421 206 Y N 4.692 124.678 120.300 -0.524 0.000 2.665 206 Y HA 0.744 5.294 4.550 0.001 0.000 0.336 206 Y C -0.278 175.163 175.900 -0.766 0.000 1.085 206 Y CA -0.949 56.783 58.100 -0.613 0.000 1.096 206 Y CB 2.295 40.311 38.460 -0.739 0.000 1.301 206 Y HN 0.400 nan 8.280 nan 0.000 0.493 207 M N 1.352 120.935 119.600 -0.028 0.000 2.325 207 M HA 0.286 4.766 4.480 0.001 0.000 0.285 207 M C -2.047 174.511 176.300 0.430 0.000 1.119 207 M CA -0.685 54.823 55.300 0.348 0.000 0.959 207 M CB 1.536 34.398 32.600 0.436 0.000 1.737 207 M HN 0.761 nan 8.290 nan 0.000 0.486 208 Y N 4.380 124.955 120.300 0.458 0.000 2.497 208 Y HA 0.355 4.905 4.550 0.001 0.000 0.334 208 Y C 0.179 176.085 175.900 0.010 0.000 1.199 208 Y CA 1.358 59.579 58.100 0.201 0.000 1.425 208 Y CB 1.029 39.586 38.460 0.162 0.000 1.291 208 Y HN 0.478 nan 8.280 nan 0.000 0.562 209 V N 3.324 122.697 119.914 -0.902 0.000 3.161 209 V HA 0.482 4.602 4.120 0.001 0.000 0.228 209 V C -0.240 175.336 176.094 -0.864 0.000 1.415 209 V CA 0.188 62.016 62.300 -0.786 0.000 1.285 209 V CB 0.274 31.553 31.823 -0.907 0.000 1.100 209 V HN 0.718 nan 8.190 nan 0.000 0.478 210 R N 0.381 120.294 120.500 -0.978 0.000 2.604 210 R HA 0.410 4.750 4.340 0.001 0.000 0.270 210 R C -2.015 174.066 176.300 -0.365 0.000 1.052 210 R CA -0.415 55.352 56.100 -0.555 0.000 0.902 210 R CB 1.951 32.067 30.300 -0.307 0.000 1.233 210 R HN 0.347 nan 8.270 nan 0.000 0.455 211 D N 3.326 123.687 120.400 -0.065 0.000 2.396 211 D HA 0.336 4.976 4.640 0.001 0.000 0.225 211 D C -1.055 175.257 176.300 0.018 0.000 1.121 211 D CA -0.074 53.984 54.000 0.097 0.000 0.853 211 D CB 1.340 42.243 40.800 0.173 0.000 1.043 211 D HN 0.210 nan 8.370 nan 0.000 0.500 212 V N 4.936 124.856 119.914 0.010 0.000 2.914 212 V HA 0.448 4.569 4.120 0.001 0.000 0.314 212 V C -2.061 174.037 176.094 0.007 0.000 1.084 212 V CA -1.688 60.609 62.300 -0.005 0.000 0.963 212 V CB 2.042 33.851 31.823 -0.024 0.000 1.025 212 V HN 0.487 nan 8.190 nan 0.000 0.432 213 P HA 0.255 nan 4.420 nan 0.000 0.268 213 P C -1.058 176.247 177.300 0.008 0.000 1.204 213 P CA 0.067 63.171 63.100 0.007 0.000 0.768 213 P CB 0.640 32.342 31.700 0.003 0.000 0.842 214 V N 4.955 124.877 119.914 0.013 0.000 2.524 214 V HA 0.220 4.341 4.120 0.001 0.000 0.297 214 V C 1.400 177.504 176.094 0.017 0.000 1.035 214 V CA -0.507 61.803 62.300 0.016 0.000 0.867 214 V CB 1.638 33.474 31.823 0.022 0.000 1.004 214 V HN 0.421 nan 8.190 nan 0.000 0.426 215 R N 2.738 123.247 120.500 0.014 0.000 2.096 215 R HA -0.043 4.298 4.340 0.001 0.000 0.229 215 R C 0.685 176.995 176.300 0.016 0.000 1.134 215 R CA 1.255 57.363 56.100 0.012 0.000 0.917 215 R CB -0.171 30.134 30.300 0.009 0.000 0.832 215 R HN 0.568 nan 8.270 nan 0.000 0.430 216 V N 1.479 121.403 119.914 0.017 0.000 2.752 216 V HA -0.158 3.962 4.120 0.001 0.000 0.306 216 V C 1.425 177.537 176.094 0.030 0.000 1.099 216 V CA 0.637 62.949 62.300 0.020 0.000 1.240 216 V CB 0.982 32.817 31.823 0.021 0.000 0.887 216 V HN 0.533 nan 8.190 nan 0.000 0.499 217 A N 3.563 126.399 122.820 0.027 0.000 1.855 217 A HA -0.187 4.133 4.320 0.001 0.000 0.215 217 A C 2.093 179.719 177.584 0.071 0.000 1.191 217 A CA 1.769 53.828 52.037 0.037 0.000 0.613 217 A CB -0.550 18.456 19.000 0.009 0.000 0.829 217 A HN 0.930 nan 8.150 nan 0.000 0.442 218 Q N -0.551 119.278 119.800 0.049 0.000 2.096 218 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 218 Q C 2.162 178.247 176.000 0.142 0.000 0.982 218 Q CA 1.916 57.766 55.803 0.078 0.000 0.850 218 Q CB -0.369 28.391 28.738 0.035 0.000 0.901 218 Q HN 0.615 nan 8.270 nan 0.000 0.422 219 A N 0.880 123.752 122.820 0.088 0.000 1.877 219 A HA -0.221 4.099 4.320 0.001 0.000 0.216 219 A C 2.090 179.718 177.584 0.072 0.000 1.186 219 A CA 1.593 53.672 52.037 0.071 0.000 0.620 219 A CB -0.696 18.331 19.000 0.044 0.000 0.822 219 A HN 0.433 nan 8.150 nan 0.000 0.443 220 R N -1.603 118.943 120.500 0.077 0.000 2.091 220 R HA -0.181 4.159 4.340 0.001 0.000 0.238 220 R C 1.977 178.318 176.300 0.068 0.000 1.136 220 R CA 1.975 58.113 56.100 0.062 0.000 0.959 220 R CB -0.462 29.875 30.300 0.062 0.000 0.856 220 R HN 0.544 nan 8.270 nan 0.000 0.437 221 F N 0.777 120.711 119.950 -0.026 0.000 2.146 221 F HA -0.177 4.351 4.527 0.001 0.000 0.298 221 F C 1.818 177.586 175.800 -0.054 0.000 1.096 221 F CA 1.173 59.148 58.000 -0.040 0.000 1.275 221 F CB -0.337 38.641 39.000 -0.036 0.000 1.008 221 F HN 0.090 nan 8.300 nan 0.000 0.480 222 L N 0.236 121.442 121.223 -0.029 0.000 2.017 222 L HA -0.127 4.213 4.340 0.001 0.000 0.208 222 L C 2.238 178.982 176.870 -0.210 0.000 1.073 222 L CA 1.626 56.383 54.840 -0.139 0.000 0.745 222 L CB -1.285 40.789 42.059 0.025 0.000 0.894 222 L HN 0.323 nan 8.230 nan 0.000 0.432 223 L N 0.199 121.358 121.223 -0.106 0.000 2.013 223 L HA -0.192 4.148 4.340 0.001 0.000 0.212 223 L C 2.511 179.279 176.870 -0.171 0.000 1.073 223 L CA 2.249 57.050 54.840 -0.064 0.000 0.753 223 L CB -1.248 40.818 42.059 0.011 0.000 0.890 223 L HN 0.328 nan 8.230 nan 0.000 0.432 224 A N -0.956 121.723 122.820 -0.235 0.000 1.972 224 A HA -0.267 4.053 4.320 0.001 0.000 0.219 224 A C 2.461 179.801 177.584 -0.408 0.000 1.169 224 A CA 1.998 53.856 52.037 -0.297 0.000 0.635 224 A CB -0.578 18.247 19.000 -0.292 0.000 0.810 224 A HN 0.553 nan 8.150 nan 0.000 0.446 225 K N -0.325 119.770 120.400 -0.508 0.000 2.031 225 K HA 0.001 4.322 4.320 0.001 0.000 0.205 225 K C 1.841 178.116 176.600 -0.542 0.000 1.049 225 K CA 1.199 57.161 56.287 -0.541 0.000 0.939 225 K CB -0.290 31.866 32.500 -0.574 0.000 0.717 225 K HN 0.446 nan 8.250 nan 0.000 0.438 226 I N 1.579 121.867 120.570 -0.470 0.000 2.118 226 I HA -0.343 3.827 4.170 0.001 0.000 0.241 226 I C 2.631 178.476 176.117 -0.452 0.000 1.070 226 I CA 1.543 62.560 61.300 -0.472 0.000 1.327 226 I CB -0.290 37.530 38.000 -0.300 0.000 1.034 226 I HN 0.281 nan 8.210 nan 0.000 0.405 227 K N 1.006 121.088 120.400 -0.530 0.000 2.032 227 K HA -0.256 4.064 4.320 0.001 0.000 0.209 227 K C 2.384 178.671 176.600 -0.521 0.000 1.048 227 K CA 1.696 57.500 56.287 -0.805 0.000 0.927 227 K CB -0.113 31.907 32.500 -0.800 0.000 0.712 227 K HN 0.159 nan 8.250 nan 0.000 0.441 228 R N 0.406 120.648 120.500 -0.431 0.000 2.073 228 R HA -0.081 4.260 4.340 0.001 0.000 0.229 228 R C 1.455 177.558 176.300 -0.327 0.000 1.120 228 R CA 1.740 57.637 56.100 -0.339 0.000 0.967 228 R CB 0.106 30.218 30.300 -0.313 0.000 0.862 228 R HN 0.280 nan 8.270 nan 0.000 0.436 229 E N -1.399 118.530 120.200 -0.452 0.000 2.364 229 E HA -0.036 4.314 4.350 0.001 0.000 0.196 229 E C 0.562 176.949 176.600 -0.355 0.000 0.990 229 E CA 0.365 56.468 56.400 -0.495 0.000 0.886 229 E CB 0.476 29.703 29.700 -0.788 0.000 0.866 229 E HN 0.378 nan 8.360 nan 0.000 0.493 230 Y N -0.235 119.990 120.300 -0.126 0.000 2.453 230 Y HA 0.296 4.847 4.550 0.001 0.000 0.247 230 Y C 1.514 177.435 175.900 0.035 0.000 1.124 230 Y CA 0.006 58.117 58.100 0.019 0.000 1.243 230 Y CB 0.234 38.691 38.460 -0.005 0.000 1.213 230 Y HN 0.036 nan 8.280 nan 0.000 0.523 231 G N 1.340 110.142 108.800 0.004 0.000 2.684 231 G HA2 -0.424 3.536 3.960 0.001 0.000 0.332 231 G HA3 -0.424 3.536 3.960 0.001 0.000 0.332 231 G C 1.033 176.011 174.900 0.130 0.000 1.306 231 G CA 1.657 46.716 45.100 -0.069 0.000 1.002 231 G HN 0.485 nan 8.290 nan 0.000 0.545 232 T N -1.038 113.596 114.554 0.133 0.000 3.258 232 T HA 0.673 5.024 4.350 0.001 0.000 0.263 232 T C 0.364 175.211 174.700 0.245 0.000 0.983 232 T CA -0.009 62.227 62.100 0.226 0.000 0.907 232 T CB -0.224 68.731 68.868 0.145 0.000 1.096 232 T HN 0.532 nan 8.240 nan 0.000 0.556 233 L N 1.545 122.945 121.223 0.295 0.000 2.362 233 L HA 0.563 4.903 4.340 0.001 0.000 0.271 233 L C -2.490 174.606 176.870 0.378 0.000 1.002 233 L CA -3.016 52.004 54.840 0.300 0.000 0.818 233 L CB 2.423 44.644 42.059 0.269 0.000 1.298 233 L HN -0.060 nan 8.230 nan 0.000 0.420 234 P HA 0.091 nan 4.420 nan 0.000 0.267 234 P C -1.155 176.233 177.300 0.147 0.000 1.200 234 P CA 0.222 63.415 63.100 0.155 0.000 0.772 234 P CB 0.221 31.888 31.700 -0.056 0.000 0.855 235 F N -0.390 119.498 119.950 -0.103 0.000 2.620 235 F HA 0.860 5.387 4.527 0.001 0.000 0.320 235 F C -0.727 174.728 175.800 -0.576 0.000 1.069 235 F CA -1.811 55.873 58.000 -0.526 0.000 0.953 235 F CB 0.915 39.495 39.000 -0.700 0.000 1.322 235 F HN 0.342 nan 8.300 nan 0.000 0.479 236 A N 1.032 123.276 122.820 -0.960 0.000 2.295 236 A HA 0.389 4.709 4.320 0.001 0.000 0.318 236 A C -0.056 177.491 177.584 -0.062 0.000 1.134 236 A CA -0.595 51.066 52.037 -0.626 0.000 0.827 236 A CB 0.281 18.682 19.000 -0.997 0.000 1.136 236 A HN 1.058 nan 8.150 nan 0.000 0.493 237 Y N 1.485 121.786 120.300 0.002 0.000 2.274 237 Y HA -0.192 4.359 4.550 0.001 0.000 0.290 237 Y C 2.285 178.287 175.900 0.169 0.000 1.145 237 Y CA 2.395 60.597 58.100 0.170 0.000 1.203 237 Y CB -0.081 38.471 38.460 0.153 0.000 0.984 237 Y HN 0.789 nan 8.280 nan 0.000 0.533 238 R N -0.662 119.916 120.500 0.130 0.000 2.081 238 R HA -0.201 4.140 4.340 0.001 0.000 0.235 238 R C 1.688 178.127 176.300 0.231 0.000 1.131 238 R CA 1.900 58.092 56.100 0.152 0.000 0.960 238 R CB -0.655 29.774 30.300 0.215 0.000 0.856 238 R HN 0.441 nan 8.270 nan 0.000 0.436 239 W N 0.448 121.803 121.300 0.091 0.000 2.468 239 W HA -0.042 4.618 4.660 0.000 0.000 0.262 239 W C 1.328 177.918 176.519 0.120 0.000 1.241 239 W CA 0.653 58.071 57.345 0.122 0.000 1.232 239 W CB -0.218 29.330 29.460 0.148 0.000 1.124 239 W HN 0.185 nan 8.180 nan 0.000 0.597 240 L N -0.820 120.546 121.223 0.238 0.000 2.766 240 L HA 0.128 4.468 4.340 0.001 0.000 0.242 240 L C 1.995 178.842 176.870 -0.039 0.000 1.136 240 L CA 0.072 54.977 54.840 0.110 0.000 0.933 240 L CB -0.398 41.713 42.059 0.086 0.000 1.241 240 L HN -0.165 nan 8.230 nan 0.000 0.522 241 Q N 0.358 120.093 119.800 -0.109 0.000 2.437 241 Q HA -0.081 4.260 4.340 0.001 0.000 0.210 241 Q C 1.070 177.063 176.000 -0.012 0.000 0.972 241 Q CA 0.735 56.457 55.803 -0.135 0.000 0.903 241 Q CB 0.144 28.819 28.738 -0.104 0.000 0.967 241 Q HN 0.437 nan 8.270 nan 0.000 0.486 242 N N -0.039 118.676 118.700 0.026 0.000 2.280 242 N HA -0.030 4.710 4.740 0.001 0.000 0.192 242 N C 0.301 175.832 175.510 0.035 0.000 1.109 242 N CA 0.424 53.496 53.050 0.038 0.000 0.855 242 N CB 0.487 39.003 38.487 0.048 0.000 0.974 242 N HN 0.174 nan 8.380 nan 0.000 0.482 243 D N 0.279 120.702 120.400 0.038 0.000 2.149 243 D HA 0.056 4.696 4.640 0.001 0.000 0.206 243 D C 1.048 177.375 176.300 0.044 0.000 0.967 243 D CA 0.939 54.973 54.000 0.055 0.000 0.848 243 D CB 0.401 41.248 40.800 0.079 0.000 0.998 243 D HN 0.344 nan 8.370 nan 0.000 0.474 244 M N -1.667 117.952 119.600 0.032 0.000 2.721 244 M HA 0.555 5.035 4.480 0.001 0.000 0.271 244 M C -2.909 173.406 176.300 0.024 0.000 1.259 244 M CA -1.830 53.485 55.300 0.024 0.000 0.835 244 M CB 1.966 34.585 32.600 0.032 0.000 1.689 244 M HN -0.410 nan 8.290 nan 0.000 0.470 245 P HA 0.069 nan 4.420 nan 0.000 0.269 245 P C 0.049 177.381 177.300 0.053 0.000 1.217 245 P CA 0.128 63.250 63.100 0.036 0.000 0.783 245 P CB 0.503 32.221 31.700 0.029 0.000 0.898 246 E N 1.253 121.496 120.200 0.072 0.000 2.033 246 E HA -0.214 4.136 4.350 0.001 0.000 0.199 246 E C 2.090 178.751 176.600 0.102 0.000 1.011 246 E CA 1.938 58.406 56.400 0.113 0.000 0.815 246 E CB -0.994 28.773 29.700 0.111 0.000 0.755 246 E HN 0.618 nan 8.360 nan 0.000 0.451 247 G N 0.275 109.115 108.800 0.067 0.000 2.491 247 G HA2 -0.356 3.604 3.960 0.001 0.000 0.218 247 G HA3 -0.356 3.604 3.960 0.001 0.000 0.218 247 G C 1.514 176.444 174.900 0.051 0.000 1.180 247 G CA 1.193 46.323 45.100 0.050 0.000 0.774 247 G HN 0.353 nan 8.290 nan 0.000 0.562 248 Q N -0.692 119.136 119.800 0.047 0.000 2.079 248 Q HA -0.017 4.323 4.340 0.001 0.000 0.200 248 Q C 2.532 178.565 176.000 0.056 0.000 0.974 248 Q CA 1.003 56.831 55.803 0.042 0.000 0.840 248 Q CB -0.269 28.487 28.738 0.030 0.000 0.898 248 Q HN 0.406 nan 8.270 nan 0.000 0.430 249 L N 1.407 122.674 121.223 0.072 0.000 2.012 249 L HA -0.211 4.129 4.340 0.001 0.000 0.210 249 L C 1.886 178.828 176.870 0.120 0.000 1.073 249 L CA 1.915 56.809 54.840 0.089 0.000 0.748 249 L CB -0.316 41.794 42.059 0.084 0.000 0.891 249 L HN 0.004 nan 8.230 nan 0.000 0.431 250 K N -0.802 119.687 120.400 0.148 0.000 2.057 250 K HA -0.180 4.140 4.320 0.001 0.000 0.207 250 K C 2.181 178.816 176.600 0.059 0.000 1.049 250 K CA 1.639 57.996 56.287 0.118 0.000 0.931 250 K CB -0.375 32.171 32.500 0.077 0.000 0.714 250 K HN 0.375 nan 8.250 nan 0.000 0.440 251 L N 0.636 121.888 121.223 0.049 0.000 1.994 251 L HA -0.220 4.121 4.340 0.001 0.000 0.208 251 L C 2.453 179.340 176.870 0.028 0.000 1.071 251 L CA 1.377 56.237 54.840 0.033 0.000 0.745 251 L CB -0.483 41.594 42.059 0.029 0.000 0.892 251 L HN 0.198 nan 8.230 nan 0.000 0.431 252 A N 0.187 123.028 122.820 0.034 0.000 1.859 252 A HA -0.278 4.043 4.320 0.001 0.000 0.217 252 A C 2.157 179.745 177.584 0.006 0.000 1.198 252 A CA 2.085 54.140 52.037 0.030 0.000 0.629 252 A CB -1.046 17.981 19.000 0.045 0.000 0.830 252 A HN 0.480 nan 8.150 nan 0.000 0.446 253 L N -0.811 120.401 121.223 -0.019 0.000 2.012 253 L HA -0.257 4.083 4.340 0.001 0.000 0.210 253 L C 2.719 179.555 176.870 -0.057 0.000 1.073 253 L CA 2.162 56.930 54.840 -0.121 0.000 0.748 253 L CB -0.462 41.458 42.059 -0.231 0.000 0.891 253 L HN 0.513 nan 8.230 nan 0.000 0.431 254 K N -0.631 119.770 120.400 0.001 0.000 2.063 254 K HA -0.184 4.136 4.320 0.001 0.000 0.208 254 K C 2.042 178.657 176.600 0.024 0.000 1.048 254 K CA 1.915 58.221 56.287 0.031 0.000 0.928 254 K CB -0.046 32.471 32.500 0.028 0.000 0.713 254 K HN 0.217 nan 8.250 nan 0.000 0.442 255 T N 1.749 116.313 114.554 0.017 0.000 2.643 255 T HA -0.103 4.248 4.350 0.001 0.000 0.264 255 T C 1.766 176.476 174.700 0.017 0.000 1.045 255 T CA 1.453 63.562 62.100 0.017 0.000 1.155 255 T CB -0.182 68.697 68.868 0.018 0.000 0.863 255 T HN 0.162 nan 8.240 nan 0.000 0.420 256 L N 0.735 121.968 121.223 0.016 0.000 2.081 256 L HA -0.154 4.186 4.340 0.001 0.000 0.212 256 L C 2.718 179.602 176.870 0.023 0.000 1.080 256 L CA 1.539 56.391 54.840 0.020 0.000 0.754 256 L CB -0.531 41.544 42.059 0.028 0.000 0.893 256 L HN 0.390 nan 8.230 nan 0.000 0.433 257 E N 0.335 120.557 120.200 0.037 0.000 2.106 257 E HA -0.262 4.088 4.350 0.001 0.000 0.192 257 E C 2.143 178.764 176.600 0.035 0.000 0.984 257 E CA 1.018 57.456 56.400 0.062 0.000 0.806 257 E CB 0.193 29.957 29.700 0.108 0.000 0.750 257 E HN 0.127 nan 8.360 nan 0.000 0.458 258 K N 0.918 121.334 120.400 0.025 0.000 2.001 258 K HA -0.030 4.290 4.320 0.001 0.000 0.208 258 K C 1.749 178.353 176.600 0.005 0.000 1.048 258 K CA 1.639 57.934 56.287 0.014 0.000 0.932 258 K CB -0.702 31.806 32.500 0.012 0.000 0.715 258 K HN 0.126 nan 8.250 nan 0.000 0.437 259 A N -0.315 122.507 122.820 0.003 0.000 2.178 259 A HA 0.109 4.430 4.320 0.001 0.000 0.218 259 A C 1.359 178.933 177.584 -0.018 0.000 1.157 259 A CA 1.404 53.438 52.037 -0.005 0.000 0.689 259 A CB -0.995 18.004 19.000 -0.002 0.000 0.787 259 A HN 0.677 nan 8.150 nan 0.000 0.465 260 G N -2.429 106.360 108.800 -0.019 0.000 2.212 260 G HA2 0.015 3.975 3.960 0.001 0.000 0.255 260 G HA3 0.015 3.975 3.960 0.001 0.000 0.255 260 G C 0.811 175.650 174.900 -0.102 0.000 1.062 260 G CA 0.784 45.859 45.100 -0.042 0.000 0.815 260 G HN 1.412 nan 8.290 nan 0.000 0.497 261 A N -0.766 122.005 122.820 -0.081 0.000 2.030 261 A HA 0.682 5.002 4.320 0.001 0.000 0.215 261 A C 1.219 178.697 177.584 -0.176 0.000 1.164 261 A CA 1.544 53.511 52.037 -0.116 0.000 0.697 261 A CB -0.009 18.980 19.000 -0.018 0.000 0.827 261 A HN 1.726 nan 8.150 nan 0.000 0.457 262 I N -6.213 114.302 120.570 -0.091 0.000 3.006 262 I HA 0.638 4.808 4.170 0.001 0.000 0.306 262 I C -1.476 174.646 176.117 0.008 0.000 1.250 262 I CA -1.310 59.968 61.300 -0.037 0.000 0.996 262 I CB 1.370 39.484 38.000 0.189 0.000 1.261 262 I HN -0.084 nan 8.210 nan 0.000 0.442 263 Y N 1.836 122.111 120.300 -0.041 0.000 2.310 263 Y HA 0.710 5.261 4.550 0.001 0.000 0.326 263 Y C 0.761 176.470 175.900 -0.318 0.000 1.151 263 Y CA -1.104 56.842 58.100 -0.257 0.000 1.195 263 Y CB 1.949 40.124 38.460 -0.474 0.000 1.210 263 Y HN 0.761 nan 8.280 nan 0.000 0.483 264 G N 2.405 111.059 108.800 -0.242 0.000 2.368 264 G HA2 0.416 4.376 3.960 0.001 0.000 0.320 264 G HA3 0.416 4.376 3.960 0.001 0.000 0.320 264 G C -1.801 172.696 174.900 -0.672 0.000 1.158 264 G CA -0.398 44.420 45.100 -0.471 0.000 0.912 264 G HN 0.504 nan 8.290 nan 0.000 0.456 265 Y N 3.314 123.322 120.300 -0.487 0.000 2.931 265 Y HA 0.297 4.847 4.550 0.001 0.000 0.330 265 Y C -1.822 173.909 175.900 -0.280 0.000 1.115 265 Y CA -2.473 55.420 58.100 -0.345 0.000 1.283 265 Y CB 1.208 39.397 38.460 -0.452 0.000 1.215 265 Y HN 0.364 nan 8.280 nan 0.000 0.534 266 P HA -0.022 nan 4.420 nan 0.000 0.269 266 P C 0.050 177.348 177.300 -0.004 0.000 1.215 266 P CA -0.058 62.988 63.100 -0.090 0.000 0.780 266 P CB 0.979 32.624 31.700 -0.091 0.000 0.898 267 V N 3.224 123.132 119.914 -0.011 0.000 2.694 267 V HA -0.061 4.060 4.120 0.001 0.000 0.306 267 V C 0.771 176.870 176.094 0.007 0.000 1.054 267 V CA 0.516 62.847 62.300 0.051 0.000 1.161 267 V CB -0.485 31.402 31.823 0.108 0.000 0.916 267 V HN 0.288 nan 8.190 nan 0.000 0.490 268 L N 5.651 126.859 121.223 -0.025 0.000 2.296 268 L HA 0.574 4.915 4.340 0.001 0.000 0.286 268 L C -0.030 176.798 176.870 -0.071 0.000 1.023 268 L CA -0.335 54.442 54.840 -0.105 0.000 0.812 268 L CB 1.303 43.209 42.059 -0.255 0.000 1.223 268 L HN 0.595 nan 8.230 nan 0.000 0.421 269 K N 2.235 122.596 120.400 -0.065 0.000 2.316 269 K HA 0.258 4.578 4.320 0.001 0.000 0.251 269 K C -0.457 176.107 176.600 -0.060 0.000 0.934 269 K CA -0.790 55.469 56.287 -0.047 0.000 0.802 269 K CB 1.936 34.420 32.500 -0.026 0.000 1.171 269 K HN 0.396 nan 8.250 nan 0.000 0.426 270 E N 3.339 123.509 120.200 -0.051 0.000 2.452 270 E HA -0.085 4.266 4.350 0.001 0.000 0.261 270 E C 0.780 177.356 176.600 -0.040 0.000 0.987 270 E CA 0.372 56.743 56.400 -0.048 0.000 0.926 270 E CB 0.748 30.427 29.700 -0.035 0.000 0.934 270 E HN 0.657 nan 8.360 nan 0.000 0.452 271 I N 4.064 124.610 120.570 -0.040 0.000 2.700 271 I HA -0.221 3.950 4.170 0.001 0.000 0.261 271 I C 1.609 177.711 176.117 -0.025 0.000 1.219 271 I CA 1.124 62.404 61.300 -0.034 0.000 1.463 271 I CB 0.168 38.148 38.000 -0.034 0.000 1.092 271 I HN 0.332 nan 8.210 nan 0.000 0.452 272 R N 0.178 120.665 120.500 -0.021 0.000 2.565 272 R HA 0.157 4.497 4.340 0.001 0.000 0.347 272 R C 0.052 176.341 176.300 -0.017 0.000 1.010 272 R CA -0.083 56.007 56.100 -0.016 0.000 1.126 272 R CB 0.398 30.691 30.300 -0.012 0.000 1.331 272 R HN 0.212 nan 8.270 nan 0.000 0.552 273 N N 0.184 118.871 118.700 -0.022 0.000 2.741 273 N HA -0.129 4.611 4.740 0.001 0.000 0.251 273 N C -0.078 175.413 175.510 -0.030 0.000 1.112 273 N CA 1.338 54.374 53.050 -0.024 0.000 0.750 273 N CB -1.255 37.221 38.487 -0.018 0.000 1.119 273 N HN 0.438 nan 8.380 nan 0.000 0.561 274 G N 0.376 109.158 108.800 -0.030 0.000 2.378 274 G HA2 0.408 4.368 3.960 0.001 0.000 0.255 274 G HA3 0.408 4.368 3.960 0.001 0.000 0.255 274 G C 0.828 175.686 174.900 -0.069 0.000 1.270 274 G CA -0.463 44.615 45.100 -0.038 0.000 0.876 274 G HN 0.240 nan 8.290 nan 0.000 0.521 275 I N 1.255 121.749 120.570 -0.127 0.000 2.948 275 I HA -0.069 4.101 4.170 0.001 0.000 0.303 275 I C 0.508 176.512 176.117 -0.188 0.000 1.224 275 I CA 0.470 61.629 61.300 -0.235 0.000 1.442 275 I CB 0.433 38.124 38.000 -0.514 0.000 1.328 275 I HN -0.011 nan 8.210 nan 0.000 0.578 276 V N 5.189 125.015 119.914 -0.147 0.000 2.656 276 V HA 0.748 4.869 4.120 0.001 0.000 0.307 276 V C 0.144 176.206 176.094 -0.052 0.000 1.051 276 V CA -0.764 61.505 62.300 -0.051 0.000 0.893 276 V CB 1.805 33.655 31.823 0.045 0.000 0.999 276 V HN 0.935 nan 8.190 nan 0.000 0.426 277 A N 3.901 126.691 122.820 -0.050 0.000 2.365 277 A HA 0.890 5.210 4.320 0.001 0.000 0.318 277 A C -0.815 176.666 177.584 -0.171 0.000 1.091 277 A CA -0.567 51.421 52.037 -0.081 0.000 0.763 277 A CB 1.875 20.853 19.000 -0.037 0.000 1.248 277 A HN 0.784 nan 8.150 nan 0.000 0.442 278 Q N 1.477 121.048 119.800 -0.382 0.000 2.309 278 Q HA 0.655 4.995 4.340 0.001 0.000 0.273 278 Q C -2.329 173.251 176.000 -0.700 0.000 1.040 278 Q CA -0.402 55.012 55.803 -0.648 0.000 0.834 278 Q CB 1.722 29.794 28.738 -1.110 0.000 1.345 278 Q HN 0.621 nan 8.270 nan 0.000 0.414 279 F N 1.475 121.206 119.950 -0.365 0.000 2.561 279 F HA 0.454 4.982 4.527 0.000 0.000 0.313 279 F C -0.379 175.267 175.800 -0.255 0.000 1.126 279 F CA -0.488 57.355 58.000 -0.262 0.000 0.918 279 F CB 2.313 41.197 39.000 -0.193 0.000 1.199 279 F HN 0.567 nan 8.300 nan 0.000 0.444 280 E N 2.684 122.825 120.200 -0.098 0.000 2.308 280 E HA 0.434 4.784 4.350 0.001 0.000 0.275 280 E C -1.861 174.662 176.600 -0.129 0.000 0.890 280 E CA -0.663 55.695 56.400 -0.071 0.000 0.754 280 E CB 1.535 31.213 29.700 -0.037 0.000 1.207 280 E HN 0.607 nan 8.360 nan 0.000 0.426 281 H N 1.160 120.268 119.070 0.063 0.000 2.895 281 H HA 0.411 4.967 4.556 0.001 0.000 0.373 281 H C -1.049 174.310 175.328 0.051 0.000 1.174 281 H CA -0.517 55.568 56.048 0.060 0.000 1.144 281 H CB 2.385 32.179 29.762 0.053 0.000 1.793 281 H HN 0.419 nan 8.280 nan 0.000 0.551 282 T N 3.799 118.484 114.554 0.219 0.000 2.794 282 T HA 0.549 4.899 4.350 0.001 0.000 0.280 282 T C 0.462 175.222 174.700 0.100 0.000 0.987 282 T CA -0.627 61.550 62.100 0.129 0.000 0.993 282 T CB 0.346 69.283 68.868 0.114 0.000 0.939 282 T HN 0.471 nan 8.240 nan 0.000 0.449 283 I N 0.344 120.977 120.570 0.105 0.000 2.785 283 I HA 0.717 4.888 4.170 0.001 0.000 0.302 283 I C -1.225 174.959 176.117 0.112 0.000 1.069 283 I CA -1.400 59.953 61.300 0.087 0.000 1.045 283 I CB 1.956 40.008 38.000 0.086 0.000 1.236 283 I HN 0.492 nan 8.210 nan 0.000 0.429 284 I N 4.712 125.332 120.570 0.084 0.000 2.406 284 I HA 0.382 4.552 4.170 0.001 0.000 0.290 284 I C -0.527 175.642 176.117 0.087 0.000 0.999 284 I CA -1.101 60.253 61.300 0.089 0.000 1.124 284 I CB 2.102 40.136 38.000 0.057 0.000 1.289 284 I HN 0.345 nan 8.210 nan 0.000 0.441 285 V N 6.762 126.746 119.914 0.117 0.000 2.406 285 V HA 0.267 4.387 4.120 0.001 0.000 0.272 285 V C 0.251 176.387 176.094 0.071 0.000 1.043 285 V CA -0.264 62.095 62.300 0.099 0.000 0.915 285 V CB 1.015 32.922 31.823 0.140 0.000 0.988 285 V HN 0.731 nan 8.190 nan 0.000 0.466 286 E N 3.052 123.279 120.200 0.046 0.000 2.334 286 E HA 0.349 4.699 4.350 0.001 0.000 0.256 286 E C 0.517 177.132 176.600 0.025 0.000 0.958 286 E CA -0.834 55.586 56.400 0.032 0.000 0.821 286 E CB 1.762 31.475 29.700 0.021 0.000 1.269 286 E HN 0.656 nan 8.360 nan 0.000 0.413 287 K N 0.204 120.615 120.400 0.019 0.000 2.032 287 K HA -0.157 4.163 4.320 0.001 0.000 0.209 287 K C 0.630 177.235 176.600 0.008 0.000 1.048 287 K CA 1.688 57.983 56.287 0.013 0.000 0.927 287 K CB 0.007 32.513 32.500 0.010 0.000 0.712 287 K HN 0.222 nan 8.250 nan 0.000 0.441 288 D N 0.184 120.588 120.400 0.007 0.000 2.366 288 D HA 0.065 4.705 4.640 0.001 0.000 0.205 288 D C 0.308 176.609 176.300 0.002 0.000 1.022 288 D CA 0.625 54.626 54.000 0.003 0.000 0.868 288 D CB 0.789 41.590 40.800 0.001 0.000 0.953 288 D HN 0.404 nan 8.370 nan 0.000 0.514 289 S N -1.378 114.325 115.700 0.005 0.000 2.669 289 S HA 0.454 4.924 4.470 0.001 0.000 0.266 289 S C -0.878 173.729 174.600 0.011 0.000 1.149 289 S CA -0.941 57.262 58.200 0.004 0.000 0.842 289 S CB 1.273 64.472 63.200 -0.001 0.000 1.160 289 S HN -0.028 nan 8.310 nan 0.000 0.487 290 V N -0.785 119.134 119.914 0.009 0.000 2.732 290 V HA 0.810 4.931 4.120 0.001 0.000 0.310 290 V C -0.878 175.219 176.094 0.004 0.000 1.053 290 V CA -0.912 61.399 62.300 0.017 0.000 0.957 290 V CB 1.168 33.003 31.823 0.020 0.000 1.018 290 V HN 0.838 nan 8.190 nan 0.000 0.452 291 I N 3.813 124.388 120.570 0.009 0.000 2.382 291 I HA 0.318 4.489 4.170 0.001 0.000 0.285 291 I C -0.056 176.052 176.117 -0.015 0.000 1.007 291 I CA -0.657 60.639 61.300 -0.007 0.000 1.142 291 I CB 1.576 39.575 38.000 -0.001 0.000 1.289 291 I HN 0.498 nan 8.210 nan 0.000 0.453 292 V N 6.449 126.330 119.914 -0.055 0.000 2.364 292 V HA 0.017 4.137 4.120 0.001 0.000 0.252 292 V C 1.814 177.857 176.094 -0.085 0.000 1.075 292 V CA 0.101 62.336 62.300 -0.108 0.000 1.033 292 V CB 0.146 31.820 31.823 -0.250 0.000 1.116 292 V HN 0.918 nan 8.190 nan 0.000 0.488 293 T N 0.356 114.896 114.554 -0.024 0.000 3.007 293 T HA -0.153 4.197 4.350 0.001 0.000 0.270 293 T C 1.390 176.101 174.700 0.018 0.000 1.107 293 T CA 1.506 63.608 62.100 0.003 0.000 1.118 293 T CB -0.265 68.621 68.868 0.032 0.000 0.889 293 T HN 0.720 nan 8.240 nan 0.000 0.506 294 T N -0.981 113.592 114.554 0.032 0.000 3.054 294 T HA 0.274 4.625 4.350 0.001 0.000 0.255 294 T C 0.470 175.242 174.700 0.121 0.000 1.035 294 T CA -0.473 61.701 62.100 0.123 0.000 0.941 294 T CB -0.063 68.970 68.868 0.276 0.000 1.026 294 T HN 0.823 nan 8.240 nan 0.000 0.533 295 E N 0.000 120.133 120.200 -0.111 0.000 2.725 295 E HA 0.000 4.350 4.350 0.001 0.000 0.291 295 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 295 E CB 0.000 29.504 29.700 -0.326 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440