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 1xgs_1_B 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 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.698 32.600 0.163 0.000 1.302 2 D N 2.803 123.034 120.400 -0.282 0.000 2.478 2 D HA 0.234 4.869 4.640 -0.008 0.000 0.240 2 D C 0.596 176.636 176.300 -0.432 0.000 1.364 2 D CA 0.304 54.096 54.000 -0.347 0.000 0.987 2 D CB 2.320 42.901 40.800 -0.365 0.000 1.328 2 D HN 0.300 nan 8.370 nan 0.000 0.584 3 T N -1.187 113.232 114.554 -0.225 0.000 2.962 3 T HA -0.157 4.188 4.350 -0.008 0.000 0.270 3 T C 1.326 175.928 174.700 -0.163 0.000 1.088 3 T CA 0.894 62.894 62.100 -0.166 0.000 1.127 3 T CB 0.304 69.123 68.868 -0.082 0.000 0.883 3 T HN 0.257 nan 8.240 nan 0.000 0.493 4 E N 1.568 121.666 120.200 -0.170 0.000 2.058 4 E HA -0.176 4.169 4.350 -0.008 0.000 0.194 4 E C 2.133 178.658 176.600 -0.124 0.000 0.997 4 E CA 1.274 57.601 56.400 -0.122 0.000 0.801 4 E CB -0.112 29.527 29.700 -0.101 0.000 0.746 4 E HN 0.634 nan 8.360 nan 0.000 0.450 5 K N 0.054 120.327 120.400 -0.211 0.000 2.155 5 K HA -0.040 4.275 4.320 -0.008 0.000 0.203 5 K C 2.388 178.962 176.600 -0.042 0.000 1.052 5 K CA 0.610 56.821 56.287 -0.127 0.000 0.948 5 K CB -0.035 32.374 32.500 -0.150 0.000 0.728 5 K HN 0.148 nan 8.250 nan 0.000 0.448 6 L N 0.474 121.636 121.223 -0.102 0.000 2.093 6 L HA -0.135 4.200 4.340 -0.008 0.000 0.208 6 L C 2.465 179.342 176.870 0.012 0.000 1.085 6 L CA 0.816 55.665 54.840 0.015 0.000 0.755 6 L CB -0.244 41.814 42.059 -0.001 0.000 0.904 6 L HN 0.236 nan 8.230 nan 0.000 0.435 7 M N -0.580 119.007 119.600 -0.023 0.000 2.200 7 M HA -0.152 4.323 4.480 -0.008 0.000 0.265 7 M C 2.257 178.556 176.300 -0.003 0.000 1.066 7 M CA 1.341 56.634 55.300 -0.012 0.000 1.127 7 M CB -0.726 31.859 32.600 -0.026 0.000 1.379 7 M HN 0.053 nan 8.290 nan 0.000 0.420 8 K N 1.162 121.558 120.400 -0.007 0.000 2.057 8 K HA 0.033 4.348 4.320 -0.008 0.000 0.206 8 K C 1.884 178.492 176.600 0.013 0.000 1.050 8 K CA 1.761 58.048 56.287 -0.000 0.000 0.935 8 K CB -0.561 31.937 32.500 -0.004 0.000 0.715 8 K HN 0.173 nan 8.250 nan 0.000 0.439 9 A N 0.070 122.908 122.820 0.030 0.000 1.902 9 A HA -0.029 4.286 4.320 -0.008 0.000 0.217 9 A C 2.419 180.028 177.584 0.041 0.000 1.181 9 A CA 1.930 53.992 52.037 0.042 0.000 0.623 9 A CB -1.350 17.699 19.000 0.082 0.000 0.818 9 A HN 0.479 nan 8.150 nan 0.000 0.443 10 G N -0.683 108.143 108.800 0.044 0.000 2.402 10 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.216 10 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.216 10 G C 1.491 176.415 174.900 0.039 0.000 1.162 10 G CA 1.025 46.154 45.100 0.049 0.000 0.777 10 G HN 0.652 nan 8.290 nan 0.000 0.539 11 E N 0.125 120.340 120.200 0.024 0.000 2.077 11 E HA -0.106 4.239 4.350 -0.008 0.000 0.193 11 E C 2.505 179.117 176.600 0.020 0.000 0.989 11 E CA 0.756 57.167 56.400 0.018 0.000 0.800 11 E CB -0.172 29.533 29.700 0.009 0.000 0.746 11 E HN 0.518 nan 8.360 nan 0.000 0.452 12 I N 0.934 121.514 120.570 0.016 0.000 2.202 12 I HA -0.246 3.919 4.170 -0.008 0.000 0.242 12 I C 2.658 178.785 176.117 0.017 0.000 1.091 12 I CA 0.980 62.286 61.300 0.010 0.000 1.368 12 I CB -0.397 37.602 38.000 -0.001 0.000 1.058 12 I HN 0.153 nan 8.210 nan 0.000 0.410 13 A N 0.744 123.580 122.820 0.026 0.000 1.908 13 A HA -0.279 4.036 4.320 -0.008 0.000 0.218 13 A C 2.417 180.032 177.584 0.050 0.000 1.181 13 A CA 1.981 54.040 52.037 0.036 0.000 0.627 13 A CB -0.571 18.461 19.000 0.054 0.000 0.818 13 A HN 0.361 nan 8.150 nan 0.000 0.445 14 K N -0.129 120.306 120.400 0.058 0.000 2.026 14 K HA -0.172 4.143 4.320 -0.008 0.000 0.208 14 K C 2.041 178.670 176.600 0.049 0.000 1.048 14 K CA 1.689 58.017 56.287 0.067 0.000 0.929 14 K CB -0.204 32.334 32.500 0.064 0.000 0.713 14 K HN 0.470 nan 8.250 nan 0.000 0.439 15 K N 0.454 120.875 120.400 0.035 0.000 2.002 15 K HA -0.138 4.177 4.320 -0.008 0.000 0.209 15 K C 2.139 178.754 176.600 0.025 0.000 1.048 15 K CA 1.794 58.096 56.287 0.026 0.000 0.930 15 K CB -0.275 32.236 32.500 0.018 0.000 0.714 15 K HN 0.200 nan 8.250 nan 0.000 0.438 16 V N -0.110 119.817 119.914 0.023 0.000 2.427 16 V HA -0.180 3.935 4.120 -0.008 0.000 0.248 16 V C 2.348 178.458 176.094 0.028 0.000 1.051 16 V CA 1.563 63.876 62.300 0.022 0.000 1.048 16 V CB -0.697 31.136 31.823 0.017 0.000 0.666 16 V HN 0.261 nan 8.190 nan 0.000 0.456 17 R N 0.292 120.812 120.500 0.034 0.000 2.081 17 R HA -0.164 4.171 4.340 -0.008 0.000 0.235 17 R C 2.293 178.613 176.300 0.033 0.000 1.131 17 R CA 2.056 58.177 56.100 0.035 0.000 0.960 17 R CB -0.383 29.944 30.300 0.045 0.000 0.856 17 R HN 0.619 nan 8.270 nan 0.000 0.436 18 E N 0.700 120.922 120.200 0.037 0.000 2.150 18 E HA -0.171 4.174 4.350 -0.008 0.000 0.193 18 E C 1.810 178.425 176.600 0.025 0.000 0.985 18 E CA 0.957 57.377 56.400 0.034 0.000 0.814 18 E CB -0.062 29.661 29.700 0.037 0.000 0.752 18 E HN 0.152 nan 8.360 nan 0.000 0.466 19 K N 1.308 121.721 120.400 0.023 0.000 2.116 19 K HA 0.059 4.374 4.320 -0.008 0.000 0.203 19 K C 1.904 178.515 176.600 0.019 0.000 1.052 19 K CA 1.222 57.520 56.287 0.019 0.000 0.952 19 K CB -0.424 32.087 32.500 0.018 0.000 0.729 19 K HN 0.017 nan 8.250 nan 0.000 0.446 20 A N 0.917 123.750 122.820 0.021 0.000 1.940 20 A HA -0.126 4.189 4.320 -0.008 0.000 0.219 20 A C 2.225 179.817 177.584 0.013 0.000 1.176 20 A CA 1.742 53.792 52.037 0.021 0.000 0.631 20 A CB -0.723 18.292 19.000 0.025 0.000 0.814 20 A HN 0.361 nan 8.150 nan 0.000 0.446 21 I N -0.644 119.933 120.570 0.012 0.000 2.226 21 I HA -0.273 3.892 4.170 -0.008 0.000 0.245 21 I C 2.400 178.520 176.117 0.005 0.000 1.100 21 I CA 1.573 62.877 61.300 0.006 0.000 1.374 21 I CB -0.261 37.747 38.000 0.014 0.000 1.057 21 I HN 0.307 nan 8.210 nan 0.000 0.413 22 K N 0.606 121.012 120.400 0.009 0.000 2.148 22 K HA -0.082 4.233 4.320 -0.008 0.000 0.204 22 K C 1.993 178.596 176.600 0.005 0.000 1.050 22 K CA 1.112 57.404 56.287 0.007 0.000 0.942 22 K CB -0.072 32.434 32.500 0.009 0.000 0.724 22 K HN 0.322 nan 8.250 nan 0.000 0.446 23 L N 0.535 121.763 121.223 0.007 0.000 2.313 23 L HA 0.022 4.357 4.340 -0.008 0.000 0.214 23 L C 1.152 178.024 176.870 0.004 0.000 1.119 23 L CA -0.171 54.673 54.840 0.008 0.000 0.809 23 L CB -0.138 41.930 42.059 0.013 0.000 0.933 23 L HN 0.008 nan 8.230 nan 0.000 0.449 24 A N 1.501 124.321 122.820 -0.000 0.000 3.026 24 A HA 0.251 4.566 4.320 -0.008 0.000 0.272 24 A C 0.218 177.793 177.584 -0.014 0.000 1.782 24 A CA -0.033 51.999 52.037 -0.008 0.000 1.451 24 A CB -0.666 18.326 19.000 -0.013 0.000 1.081 24 A HN 0.271 nan 8.150 nan 0.000 0.611 25 R N 1.149 121.643 120.500 -0.011 0.000 2.787 25 R HA 0.462 4.797 4.340 -0.008 0.000 0.271 25 R C -2.929 173.362 176.300 -0.015 0.000 0.993 25 R CA -2.241 53.851 56.100 -0.014 0.000 0.993 25 R CB 0.793 31.088 30.300 -0.008 0.000 1.155 25 R HN 0.182 nan 8.270 nan 0.000 0.486 26 P HA -0.016 nan 4.420 nan 0.000 0.264 26 P C 0.479 177.772 177.300 -0.011 0.000 1.193 26 P CA 1.083 64.173 63.100 -0.017 0.000 0.763 26 P CB 0.584 32.273 31.700 -0.018 0.000 0.810 27 G N 2.161 110.955 108.800 -0.011 0.000 2.213 27 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.236 27 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.236 27 G C 0.165 175.062 174.900 -0.004 0.000 0.991 27 G CA 0.008 45.105 45.100 -0.006 0.000 0.629 27 G HN 0.576 nan 8.290 nan 0.000 0.517 28 M N 1.756 121.353 119.600 -0.004 0.000 2.238 28 M HA 0.648 5.123 4.480 -0.008 0.000 0.350 28 M C 0.359 176.659 176.300 0.000 0.000 1.321 28 M CA -0.746 54.554 55.300 0.000 0.000 1.097 28 M CB 0.662 33.263 32.600 0.001 0.000 1.713 28 M HN 0.382 nan 8.290 nan 0.000 0.455 29 L N 6.212 127.438 121.223 0.004 0.000 2.367 29 L HA 0.164 4.499 4.340 -0.008 0.000 0.275 29 L C 0.532 177.408 176.870 0.011 0.000 1.129 29 L CA 0.452 55.294 54.840 0.003 0.000 0.839 29 L CB 0.407 42.470 42.059 0.005 0.000 1.133 29 L HN 0.953 nan 8.230 nan 0.000 0.453 30 L N 3.695 124.924 121.223 0.010 0.000 2.042 30 L HA -0.221 4.114 4.340 -0.008 0.000 0.210 30 L C 1.987 178.885 176.870 0.047 0.000 1.076 30 L CA 1.105 55.965 54.840 0.035 0.000 0.749 30 L CB -0.478 41.614 42.059 0.055 0.000 0.893 30 L HN 0.724 nan 8.230 nan 0.000 0.432 31 L N 0.306 121.544 121.223 0.025 0.000 2.042 31 L HA -0.259 4.076 4.340 -0.008 0.000 0.210 31 L C 2.430 179.329 176.870 0.048 0.000 1.076 31 L CA 1.926 56.784 54.840 0.030 0.000 0.749 31 L CB -0.599 41.459 42.059 -0.002 0.000 0.893 31 L HN 0.255 nan 8.230 nan 0.000 0.432 32 E N -1.052 119.170 120.200 0.036 0.000 2.077 32 E HA -0.254 4.091 4.350 -0.008 0.000 0.193 32 E C 2.178 178.804 176.600 0.044 0.000 0.989 32 E CA 1.313 57.736 56.400 0.037 0.000 0.800 32 E CB -0.213 29.503 29.700 0.026 0.000 0.746 32 E HN 0.441 nan 8.360 nan 0.000 0.452 33 L N 0.817 122.065 121.223 0.043 0.000 2.017 33 L HA -0.080 4.255 4.340 -0.008 0.000 0.208 33 L C 2.230 179.138 176.870 0.064 0.000 1.073 33 L CA 2.254 57.121 54.840 0.046 0.000 0.745 33 L CB -0.907 41.176 42.059 0.040 0.000 0.894 33 L HN 0.155 nan 8.230 nan 0.000 0.432 34 A N -0.624 122.244 122.820 0.081 0.000 1.883 34 A HA -0.206 4.109 4.320 -0.008 0.000 0.217 34 A C 2.110 179.766 177.584 0.120 0.000 1.186 34 A CA 1.832 53.934 52.037 0.109 0.000 0.624 34 A CB -0.657 18.417 19.000 0.122 0.000 0.822 34 A HN 0.622 nan 8.150 nan 0.000 0.444 35 E N 0.077 120.343 120.200 0.109 0.000 2.150 35 E HA -0.096 4.249 4.350 -0.008 0.000 0.193 35 E C 2.250 178.895 176.600 0.076 0.000 0.985 35 E CA 1.181 57.645 56.400 0.107 0.000 0.814 35 E CB -0.245 29.511 29.700 0.094 0.000 0.752 35 E HN 0.578 nan 8.360 nan 0.000 0.466 36 S N 1.210 116.947 115.700 0.061 0.000 2.355 36 S HA -0.090 4.375 4.470 -0.008 0.000 0.222 36 S C 2.144 176.770 174.600 0.044 0.000 1.031 36 S CA 0.721 58.947 58.200 0.044 0.000 0.993 36 S CB -0.166 63.055 63.200 0.036 0.000 0.859 36 S HN 0.178 nan 8.310 nan 0.000 0.453 37 I N 1.634 122.236 120.570 0.054 0.000 2.179 37 I HA -0.211 3.954 4.170 -0.008 0.000 0.242 37 I C 2.487 178.636 176.117 0.052 0.000 1.088 37 I CA 1.359 62.689 61.300 0.050 0.000 1.357 37 I CB -0.416 37.620 38.000 0.059 0.000 1.051 37 I HN 0.315 nan 8.210 nan 0.000 0.409 38 E N 0.629 120.878 120.200 0.081 0.000 2.153 38 E HA -0.218 4.127 4.350 -0.008 0.000 0.194 38 E C 2.151 178.769 176.600 0.031 0.000 0.988 38 E CA 0.962 57.411 56.400 0.083 0.000 0.811 38 E CB 0.008 29.808 29.700 0.166 0.000 0.746 38 E HN 0.404 nan 8.360 nan 0.000 0.466 39 K N 0.340 120.758 120.400 0.029 0.000 2.103 39 K HA -0.060 4.255 4.320 -0.008 0.000 0.204 39 K C 2.166 178.766 176.600 0.001 0.000 1.052 39 K CA 0.891 57.182 56.287 0.006 0.000 0.945 39 K CB -0.059 32.448 32.500 0.012 0.000 0.722 39 K HN 0.108 nan 8.250 nan 0.000 0.443 40 M N 0.931 120.536 119.600 0.010 0.000 2.159 40 M HA -0.164 4.311 4.480 -0.008 0.000 0.263 40 M C 1.842 178.140 176.300 -0.003 0.000 1.063 40 M CA 1.500 56.803 55.300 0.005 0.000 1.110 40 M CB -0.019 32.589 32.600 0.012 0.000 1.374 40 M HN 0.102 nan 8.290 nan 0.000 0.411 41 I N 0.130 120.698 120.570 -0.004 0.000 2.163 41 I HA -0.357 3.808 4.170 -0.008 0.000 0.243 41 I C 2.388 178.485 176.117 -0.033 0.000 1.085 41 I CA 1.139 62.428 61.300 -0.018 0.000 1.347 41 I CB -0.385 37.604 38.000 -0.019 0.000 1.044 41 I HN 0.381 nan 8.210 nan 0.000 0.408 42 M N 0.471 120.050 119.600 -0.036 0.000 2.065 42 M HA -0.231 4.244 4.480 -0.008 0.000 0.259 42 M C 2.286 178.565 176.300 -0.035 0.000 1.069 42 M CA 1.916 57.188 55.300 -0.047 0.000 1.110 42 M CB -1.540 31.030 32.600 -0.050 0.000 1.328 42 M HN 0.382 nan 8.290 nan 0.000 0.405 43 E N 0.457 120.643 120.200 -0.024 0.000 2.267 43 E HA -0.183 4.162 4.350 -0.008 0.000 0.197 43 E C 1.822 178.412 176.600 -0.017 0.000 0.998 43 E CA 1.124 57.513 56.400 -0.018 0.000 0.830 43 E CB -0.553 29.140 29.700 -0.011 0.000 0.751 43 E HN 0.512 nan 8.360 nan 0.000 0.491 44 L N -0.224 120.989 121.223 -0.018 0.000 2.558 44 L HA 0.223 4.558 4.340 -0.008 0.000 0.225 44 L C 1.460 178.317 176.870 -0.022 0.000 1.128 44 L CA 0.503 55.334 54.840 -0.016 0.000 0.868 44 L CB 0.176 42.228 42.059 -0.012 0.000 1.006 44 L HN 0.513 nan 8.230 nan 0.000 0.454 45 G N -0.415 108.367 108.800 -0.031 0.000 2.184 45 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.206 45 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.206 45 G C 0.329 175.196 174.900 -0.055 0.000 0.995 45 G CA -0.314 44.765 45.100 -0.035 0.000 0.651 45 G HN 0.491 nan 8.290 nan 0.000 0.511 46 G N -0.875 107.882 108.800 -0.072 0.000 2.932 46 G HA2 0.680 4.635 3.960 -0.008 0.000 0.283 46 G HA3 0.680 4.635 3.960 -0.008 0.000 0.283 46 G C -0.822 173.980 174.900 -0.163 0.000 1.336 46 G CA -0.625 44.401 45.100 -0.124 0.000 1.056 46 G HN 0.199 nan 8.290 nan 0.000 0.522 47 K N -0.019 120.209 120.400 -0.287 0.000 2.328 47 K HA 0.469 4.784 4.320 -0.008 0.000 0.246 47 K C -2.704 173.819 176.600 -0.128 0.000 0.955 47 K CA -1.761 54.380 56.287 -0.243 0.000 0.817 47 K CB 2.445 34.732 32.500 -0.356 0.000 1.208 47 K HN 0.142 nan 8.250 nan 0.000 0.432 48 P HA 0.109 nan 4.420 nan 0.000 0.271 48 P C -0.173 177.302 177.300 0.292 0.000 1.216 48 P CA 0.074 63.242 63.100 0.112 0.000 0.776 48 P CB 0.764 32.614 31.700 0.250 0.000 0.881 49 A N 3.512 126.415 122.820 0.138 0.000 2.123 49 A HA 0.255 4.570 4.320 -0.008 0.000 0.214 49 A C 0.349 178.162 177.584 0.381 0.000 1.152 49 A CA 0.983 53.189 52.037 0.281 0.000 0.728 49 A CB -0.855 18.253 19.000 0.180 0.000 0.814 49 A HN 0.629 nan 8.150 nan 0.000 0.464 50 F N -4.517 115.628 119.950 0.324 0.000 2.799 50 F HA 0.573 5.095 4.527 -0.008 0.000 0.316 50 F C -3.322 172.598 175.800 0.200 0.000 1.155 50 F CA -2.586 55.543 58.000 0.215 0.000 0.916 50 F CB 0.729 39.788 39.000 0.098 0.000 1.294 50 F HN -0.256 nan 8.300 nan 0.000 0.447 51 P HA 0.082 nan 4.420 nan 0.000 0.271 51 P C -0.256 177.186 177.300 0.237 0.000 1.216 51 P CA 0.070 63.191 63.100 0.035 0.000 0.771 51 P CB 1.858 33.263 31.700 -0.491 0.000 0.864 52 V N 4.722 124.759 119.914 0.205 0.000 2.557 52 V HA -0.049 4.066 4.120 -0.008 0.000 0.301 52 V C 0.360 176.578 176.094 0.208 0.000 1.026 52 V CA 0.293 62.715 62.300 0.204 0.000 1.137 52 V CB -0.923 30.986 31.823 0.143 0.000 0.917 52 V HN 0.485 nan 8.190 nan 0.000 0.484 53 N N 6.465 125.319 118.700 0.257 0.000 2.455 53 N HA 0.436 5.171 4.740 -0.008 0.000 0.280 53 N C -0.990 174.627 175.510 0.178 0.000 1.055 53 N CA -0.518 52.655 53.050 0.205 0.000 0.961 53 N CB 1.410 40.016 38.487 0.199 0.000 1.121 53 N HN 0.587 nan 8.380 nan 0.000 0.476 54 L N 2.244 123.587 121.223 0.201 0.000 2.417 54 L HA 0.279 4.614 4.340 -0.008 0.000 0.259 54 L C -0.642 176.306 176.870 0.130 0.000 1.023 54 L CA -0.395 54.531 54.840 0.144 0.000 0.901 54 L CB 1.239 43.381 42.059 0.138 0.000 1.227 54 L HN 0.386 nan 8.230 nan 0.000 0.454 55 S N 3.808 119.554 115.700 0.076 0.000 2.433 55 S HA 0.605 5.070 4.470 -0.008 0.000 0.310 55 S C -0.128 174.459 174.600 -0.022 0.000 1.097 55 S CA -0.429 57.791 58.200 0.033 0.000 1.103 55 S CB 1.367 64.616 63.200 0.082 0.000 0.992 55 S HN 0.326 nan 8.310 nan 0.000 0.469 56 I N 3.969 124.485 120.570 -0.090 0.000 2.331 56 I HA 0.276 4.441 4.170 -0.008 0.000 0.292 56 I C 0.673 176.769 176.117 -0.034 0.000 0.998 56 I CA -0.369 60.894 61.300 -0.062 0.000 1.267 56 I CB 0.683 38.617 38.000 -0.110 0.000 1.386 56 I HN 0.628 nan 8.210 nan 0.000 0.476 57 N N 4.298 123.011 118.700 0.021 0.000 1.911 57 N HA -0.307 4.428 4.740 -0.008 0.000 0.160 57 N C 1.314 176.793 175.510 -0.052 0.000 0.585 57 N CA 2.051 55.101 53.050 0.000 0.000 1.293 57 N CB -0.708 37.786 38.487 0.012 0.000 1.355 57 N HN 0.814 nan 8.380 nan 0.000 0.425 58 E N 2.070 122.238 120.200 -0.053 0.000 2.427 58 E HA -0.041 4.303 4.350 -0.008 0.000 0.196 58 E C 0.468 177.040 176.600 -0.047 0.000 1.028 58 E CA 0.584 56.950 56.400 -0.056 0.000 0.864 58 E CB -0.030 29.641 29.700 -0.049 0.000 0.813 58 E HN 0.534 nan 8.360 nan 0.000 0.514 59 I N 2.355 122.900 120.570 -0.041 0.000 2.379 59 I HA 0.063 4.228 4.170 -0.008 0.000 0.290 59 I C 1.298 177.407 176.117 -0.015 0.000 1.063 59 I CA -0.043 61.239 61.300 -0.031 0.000 1.351 59 I CB 0.702 38.681 38.000 -0.035 0.000 1.410 59 I HN 0.034 nan 8.210 nan 0.000 0.505 60 A N 5.902 128.698 122.820 -0.040 0.000 1.874 60 A HA 0.496 4.811 4.320 -0.008 0.000 0.214 60 A C 1.034 178.637 177.584 0.031 0.000 1.189 60 A CA 1.264 53.288 52.037 -0.021 0.000 0.615 60 A CB 0.140 19.026 19.000 -0.190 0.000 0.830 60 A HN 0.802 nan 8.150 nan 0.000 0.443 61 A N -4.172 118.605 122.820 -0.073 0.000 2.511 61 A HA 0.565 4.880 4.320 -0.008 0.000 0.293 61 A C 0.104 177.681 177.584 -0.012 0.000 1.098 61 A CA 0.169 52.176 52.037 -0.050 0.000 0.643 61 A CB -0.367 18.504 19.000 -0.214 0.000 1.302 61 A HN 0.783 nan 8.150 nan 0.000 0.446 62 H N -2.657 116.390 119.070 -0.037 0.000 2.992 62 H HA -0.211 4.340 4.556 -0.008 0.000 0.266 62 H C -0.870 174.446 175.328 -0.020 0.000 1.200 62 H CA 1.224 57.226 56.048 -0.076 0.000 1.135 62 H CB -1.316 28.367 29.762 -0.132 0.000 1.282 62 H HN 0.654 nan 8.280 nan 0.000 0.351 63 Y N 1.240 121.586 120.300 0.078 0.000 2.334 63 Y HA 0.445 4.990 4.550 -0.008 0.000 0.336 63 Y C -0.216 175.717 175.900 0.055 0.000 0.960 63 Y CA -0.292 57.841 58.100 0.056 0.000 1.164 63 Y CB 1.758 40.245 38.460 0.045 0.000 1.155 63 Y HN 0.131 nan 8.280 nan 0.000 0.478 64 T N 9.207 123.581 114.554 -0.300 0.000 2.928 64 T HA 0.442 4.787 4.350 -0.008 0.000 0.296 64 T C -2.887 171.678 174.700 -0.224 0.000 1.000 64 T CA -2.096 59.942 62.100 -0.104 0.000 0.989 64 T CB 1.077 69.898 68.868 -0.077 0.000 1.005 64 T HN 0.459 nan 8.240 nan 0.000 0.442 65 P HA 0.135 nan 4.420 nan 0.000 0.271 65 P C -1.253 176.069 177.300 0.036 0.000 1.233 65 P CA 0.118 63.192 63.100 -0.043 0.000 0.795 65 P CB 0.226 31.941 31.700 0.025 0.000 0.936 66 Y N -2.933 117.405 120.300 0.063 0.000 2.576 66 Y HA 0.541 5.085 4.550 -0.009 0.000 0.346 66 Y C -0.015 175.962 175.900 0.129 0.000 1.018 66 Y CA -1.853 56.323 58.100 0.126 0.000 1.050 66 Y CB 0.737 39.308 38.460 0.185 0.000 1.280 66 Y HN -0.014 nan 8.280 nan 0.000 0.474 67 K N 1.710 122.292 120.400 0.304 0.000 2.430 67 K HA 0.316 4.631 4.320 -0.008 0.000 0.280 67 K C 0.829 177.583 176.600 0.256 0.000 1.063 67 K CA 1.094 57.501 56.287 0.200 0.000 1.071 67 K CB -0.003 32.596 32.500 0.165 0.000 0.899 67 K HN 1.175 nan 8.250 nan 0.000 0.473 68 G N 2.563 111.438 108.800 0.125 0.000 2.192 68 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.193 68 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.193 68 G C -0.157 174.753 174.900 0.018 0.000 0.999 68 G CA -0.189 44.993 45.100 0.138 0.000 0.659 68 G HN 0.576 nan 8.290 nan 0.000 0.503 69 D N 1.604 121.831 120.400 -0.289 0.000 2.343 69 D HA 0.468 5.103 4.640 -0.008 0.000 0.255 69 D C 1.784 177.990 176.300 -0.157 0.000 1.187 69 D CA 0.766 54.476 54.000 -0.484 0.000 0.875 69 D CB 1.074 41.389 40.800 -0.809 0.000 1.136 69 D HN 0.287 nan 8.370 nan 0.000 0.469 70 T N -0.304 114.209 114.554 -0.069 0.000 3.086 70 T HA 0.076 4.421 4.350 -0.008 0.000 0.250 70 T C 0.697 175.385 174.700 -0.019 0.000 1.074 70 T CA -0.380 61.707 62.100 -0.022 0.000 0.988 70 T CB -0.330 68.544 68.868 0.009 0.000 0.988 70 T HN 0.241 nan 8.240 nan 0.000 0.530 71 T N 3.755 118.291 114.554 -0.030 0.000 2.871 71 T HA 0.393 4.737 4.350 -0.008 0.000 0.296 71 T C 0.322 175.006 174.700 -0.026 0.000 0.998 71 T CA -0.269 61.814 62.100 -0.028 0.000 1.162 71 T CB 0.548 69.389 68.868 -0.045 0.000 0.947 71 T HN 0.485 nan 8.240 nan 0.000 0.536 72 V N 2.218 122.118 119.914 -0.024 0.000 2.864 72 V HA 0.649 4.764 4.120 -0.008 0.000 0.314 72 V C -0.107 175.972 176.094 -0.025 0.000 1.073 72 V CA -1.441 60.848 62.300 -0.018 0.000 0.956 72 V CB 1.386 33.203 31.823 -0.011 0.000 1.023 72 V HN 0.733 nan 8.190 nan 0.000 0.435 73 L N 2.413 123.623 121.223 -0.022 0.000 2.439 73 L HA 0.490 4.825 4.340 -0.008 0.000 0.269 73 L C 0.333 177.189 176.870 -0.023 0.000 1.179 73 L CA 0.026 54.850 54.840 -0.026 0.000 0.828 73 L CB 0.724 42.769 42.059 -0.023 0.000 1.106 73 L HN 0.724 nan 8.230 nan 0.000 0.467 74 K N 1.666 122.051 120.400 -0.026 0.000 2.385 74 K HA 0.294 4.609 4.320 -0.008 0.000 0.248 74 K C -0.822 175.760 176.600 -0.029 0.000 0.955 74 K CA -0.894 55.380 56.287 -0.022 0.000 0.816 74 K CB 2.178 34.668 32.500 -0.016 0.000 1.250 74 K HN 0.462 nan 8.250 nan 0.000 0.434 75 E N 0.456 120.639 120.200 -0.028 0.000 2.465 75 E HA 0.004 4.349 4.350 -0.008 0.000 0.260 75 E C 0.494 177.066 176.600 -0.047 0.000 0.980 75 E CA 1.190 57.566 56.400 -0.040 0.000 0.927 75 E CB 0.227 29.909 29.700 -0.030 0.000 0.934 75 E HN 0.787 nan 8.360 nan 0.000 0.459 76 G N 4.041 112.790 108.800 -0.084 0.000 2.213 76 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.236 76 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.236 76 G C -0.147 174.681 174.900 -0.120 0.000 0.991 76 G CA 0.098 45.132 45.100 -0.109 0.000 0.629 76 G HN 0.644 nan 8.290 nan 0.000 0.517 77 D N 0.103 120.459 120.400 -0.073 0.000 2.424 77 D HA 0.418 5.053 4.640 -0.008 0.000 0.244 77 D C -0.074 176.199 176.300 -0.045 0.000 1.134 77 D CA 0.259 54.256 54.000 -0.005 0.000 0.881 77 D CB 0.242 41.032 40.800 -0.017 0.000 1.191 77 D HN 0.230 nan 8.370 nan 0.000 0.445 78 Y N 2.025 122.298 120.300 -0.046 0.000 2.676 78 Y HA 0.244 4.789 4.550 -0.009 0.000 0.338 78 Y C 0.168 176.027 175.900 -0.068 0.000 1.057 78 Y CA -0.853 57.214 58.100 -0.055 0.000 1.314 78 Y CB 0.460 38.888 38.460 -0.054 0.000 1.164 78 Y HN 0.189 nan 8.280 nan 0.000 0.509 79 L N 4.319 125.558 121.223 0.027 0.000 2.265 79 L HA 0.459 4.794 4.340 -0.008 0.000 0.288 79 L C -0.809 176.035 176.870 -0.044 0.000 1.058 79 L CA -0.699 54.135 54.840 -0.010 0.000 0.809 79 L CB 0.448 42.490 42.059 -0.029 0.000 1.179 79 L HN 0.259 nan 8.230 nan 0.000 0.429 80 K N 6.102 126.479 120.400 -0.038 0.000 2.253 80 K HA 0.510 4.824 4.320 -0.008 0.000 0.277 80 K C -0.880 175.697 176.600 -0.038 0.000 1.053 80 K CA 0.070 56.306 56.287 -0.085 0.000 0.892 80 K CB 0.931 33.397 32.500 -0.057 0.000 1.102 80 K HN 0.570 nan 8.250 nan 0.000 0.469 81 I N 2.545 123.078 120.570 -0.062 0.000 2.307 81 I HA 0.161 4.325 4.170 -0.008 0.000 0.289 81 I C -0.397 175.734 176.117 0.023 0.000 1.021 81 I CA -0.542 60.759 61.300 0.001 0.000 1.224 81 I CB 1.109 39.105 38.000 -0.008 0.000 1.376 81 I HN 0.455 nan 8.210 nan 0.000 0.470 82 D N 7.261 127.725 120.400 0.107 0.000 2.414 82 D HA 0.379 5.014 4.640 -0.008 0.000 0.232 82 D C -0.784 175.711 176.300 0.325 0.000 1.070 82 D CA -0.234 53.883 54.000 0.194 0.000 0.839 82 D CB 1.736 42.660 40.800 0.206 0.000 1.079 82 D HN 0.267 nan 8.370 nan 0.000 0.521 83 V N 1.294 121.344 119.914 0.227 0.000 2.581 83 V HA 1.026 5.141 4.120 -0.008 0.000 0.303 83 V C 0.274 176.319 176.094 -0.082 0.000 1.041 83 V CA -0.771 61.566 62.300 0.061 0.000 0.907 83 V CB 1.625 33.462 31.823 0.023 0.000 0.994 83 V HN 0.472 nan 8.190 nan 0.000 0.442 84 G N 2.434 110.829 108.800 -0.676 0.000 2.617 84 G HA2 0.681 4.636 3.960 -0.008 0.000 0.306 84 G HA3 0.681 4.636 3.960 -0.008 0.000 0.306 84 G C -1.466 173.216 174.900 -0.364 0.000 1.360 84 G CA -0.715 43.977 45.100 -0.681 0.000 0.983 84 G HN 1.006 nan 8.290 nan 0.000 0.496 85 V N 3.020 122.877 119.914 -0.096 0.000 2.876 85 V HA 0.675 4.790 4.120 -0.008 0.000 0.312 85 V C -0.737 175.410 176.094 0.088 0.000 1.085 85 V CA -0.922 61.365 62.300 -0.022 0.000 0.945 85 V CB 2.119 33.931 31.823 -0.019 0.000 1.017 85 V HN 1.038 nan 8.190 nan 0.000 0.428 86 H N 3.541 122.616 119.070 0.009 0.000 2.806 86 H HA 0.603 5.153 4.556 -0.009 0.000 0.367 86 H C -2.102 173.238 175.328 0.021 0.000 1.136 86 H CA -1.105 54.949 56.048 0.011 0.000 1.178 86 H CB 2.219 31.967 29.762 -0.024 0.000 1.718 86 H HN 0.434 nan 8.280 nan 0.000 0.540 87 I N 3.752 124.388 120.570 0.110 0.000 2.405 87 I HA 0.102 4.267 4.170 -0.008 0.000 0.280 87 I C -0.229 176.019 176.117 0.217 0.000 1.027 87 I CA -0.139 61.212 61.300 0.085 0.000 1.161 87 I CB 0.565 38.619 38.000 0.091 0.000 1.300 87 I HN 0.780 nan 8.210 nan 0.000 0.463 88 D N 5.408 125.922 120.400 0.189 0.000 2.837 88 D HA -0.193 4.442 4.640 -0.008 0.000 0.230 88 D C 1.253 177.357 176.300 -0.325 0.000 1.152 88 D CA 1.530 55.624 54.000 0.156 0.000 0.736 88 D CB -1.000 39.941 40.800 0.235 0.000 1.084 88 D HN 1.081 nan 8.370 nan 0.000 0.429 89 G N -1.425 107.049 108.800 -0.543 0.000 2.234 89 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.235 89 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.235 89 G C 0.181 174.536 174.900 -0.908 0.000 0.997 89 G CA -0.059 44.028 45.100 -1.689 0.000 0.623 89 G HN 0.329 nan 8.290 nan 0.000 0.514 90 F N 1.796 121.623 119.950 -0.204 0.000 2.444 90 F HA 0.641 5.163 4.527 -0.009 0.000 0.360 90 F C 1.048 176.849 175.800 0.000 0.000 1.106 90 F CA -0.594 57.356 58.000 -0.082 0.000 1.170 90 F CB 0.663 39.637 39.000 -0.044 0.000 1.113 90 F HN -0.005 nan 8.300 nan 0.000 0.521 91 I N 2.931 123.582 120.570 0.134 0.000 2.498 91 I HA 0.666 4.831 4.170 -0.008 0.000 0.301 91 I C -0.116 176.085 176.117 0.140 0.000 0.984 91 I CA -0.856 60.529 61.300 0.142 0.000 1.204 91 I CB 1.660 39.733 38.000 0.122 0.000 1.362 91 I HN 0.628 nan 8.210 nan 0.000 0.471 92 A N 3.563 126.463 122.820 0.134 0.000 2.343 92 A HA 0.616 4.930 4.320 -0.008 0.000 0.308 92 A C -1.414 176.261 177.584 0.151 0.000 1.092 92 A CA -0.412 51.698 52.037 0.122 0.000 0.751 92 A CB 1.194 20.250 19.000 0.093 0.000 1.203 92 A HN 0.647 nan 8.150 nan 0.000 0.452 93 D N 1.270 121.781 120.400 0.186 0.000 2.549 93 D HA 0.633 5.268 4.640 -0.008 0.000 0.251 93 D C -0.721 175.704 176.300 0.208 0.000 1.153 93 D CA 0.270 54.437 54.000 0.278 0.000 0.861 93 D CB 1.690 42.685 40.800 0.324 0.000 1.207 93 D HN 0.468 nan 8.370 nan 0.000 0.543 94 T N 1.356 116.028 114.554 0.197 0.000 2.883 94 T HA 0.869 5.214 4.350 -0.008 0.000 0.301 94 T C -1.766 172.980 174.700 0.076 0.000 1.158 94 T CA -0.328 61.842 62.100 0.118 0.000 1.007 94 T CB 1.265 70.212 68.868 0.131 0.000 1.186 94 T HN 0.501 nan 8.240 nan 0.000 0.499 95 A N 1.657 124.459 122.820 -0.029 0.000 2.606 95 A HA 0.866 5.181 4.320 -0.008 0.000 0.293 95 A C -1.481 175.975 177.584 -0.212 0.000 1.082 95 A CA -0.596 51.387 52.037 -0.090 0.000 0.685 95 A CB 1.741 20.675 19.000 -0.108 0.000 1.284 95 A HN 1.169 nan 8.150 nan 0.000 0.408 96 V N 0.182 119.909 119.914 -0.312 0.000 3.087 96 V HA 0.790 4.905 4.120 -0.008 0.000 0.306 96 V C -0.817 174.865 176.094 -0.686 0.000 1.187 96 V CA -0.192 61.763 62.300 -0.576 0.000 0.999 96 V CB 2.623 34.342 31.823 -0.173 0.000 1.049 96 V HN 1.107 nan 8.190 nan 0.000 0.431 97 T N 4.177 118.075 114.554 -1.093 0.000 2.797 97 T HA 0.694 5.039 4.350 -0.008 0.000 0.279 97 T C -0.809 173.762 174.700 -0.216 0.000 0.991 97 T CA -0.309 61.474 62.100 -0.528 0.000 0.979 97 T CB 1.429 70.033 68.868 -0.440 0.000 0.943 97 T HN 0.548 nan 8.240 nan 0.000 0.444 98 V N 3.486 123.329 119.914 -0.118 0.000 2.604 98 V HA 0.525 4.640 4.120 -0.008 0.000 0.305 98 V C 0.103 176.127 176.094 -0.116 0.000 1.043 98 V CA -1.054 61.203 62.300 -0.073 0.000 0.888 98 V CB 1.944 33.732 31.823 -0.059 0.000 0.995 98 V HN 0.719 nan 8.190 nan 0.000 0.429 99 R N 3.325 123.721 120.500 -0.174 0.000 2.233 99 R HA 0.476 4.811 4.340 -0.008 0.000 0.334 99 R C -0.860 175.321 176.300 -0.198 0.000 1.037 99 R CA -0.462 55.435 56.100 -0.339 0.000 0.920 99 R CB 1.066 31.075 30.300 -0.485 0.000 1.137 99 R HN 0.619 nan 8.270 nan 0.000 0.492 100 V N 4.708 124.530 119.914 -0.153 0.000 2.555 100 V HA -0.029 4.086 4.120 -0.008 0.000 0.299 100 V C 1.513 177.558 176.094 -0.083 0.000 1.012 100 V CA 1.656 63.900 62.300 -0.093 0.000 1.180 100 V CB 0.574 32.355 31.823 -0.069 0.000 0.887 100 V HN 1.166 nan 8.190 nan 0.000 0.476 101 G N 3.945 112.708 108.800 -0.061 0.000 2.168 101 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.263 101 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.263 101 G C -0.057 174.811 174.900 -0.053 0.000 0.977 101 G CA 0.876 45.948 45.100 -0.047 0.000 0.659 101 G HN 0.574 nan 8.290 nan 0.000 0.533 102 M N -0.737 118.818 119.600 -0.074 0.000 2.791 102 M HA 0.542 5.017 4.480 -0.008 0.000 0.286 102 M C 0.048 176.308 176.300 -0.067 0.000 1.238 102 M CA -0.928 54.328 55.300 -0.074 0.000 0.762 102 M CB 1.575 34.113 32.600 -0.103 0.000 1.758 102 M HN 0.308 nan 8.290 nan 0.000 0.447 103 E N 0.186 120.353 120.200 -0.055 0.000 2.250 103 E HA 0.345 4.690 4.350 -0.008 0.000 0.269 103 E C -1.115 175.462 176.600 -0.039 0.000 1.018 103 E CA -0.823 55.556 56.400 -0.035 0.000 0.873 103 E CB 1.065 30.755 29.700 -0.016 0.000 1.134 103 E HN 0.416 nan 8.360 nan 0.000 0.403 104 E N 1.590 121.785 120.200 -0.010 0.000 2.442 104 E HA -0.037 4.308 4.350 -0.008 0.000 0.262 104 E C -0.517 176.099 176.600 0.026 0.000 1.004 104 E CA 0.513 56.923 56.400 0.016 0.000 0.928 104 E CB 0.505 30.230 29.700 0.040 0.000 0.937 104 E HN 0.518 nan 8.360 nan 0.000 0.446 105 D N 1.150 121.584 120.400 0.057 0.000 2.621 105 D HA 0.092 4.727 4.640 -0.008 0.000 0.255 105 D C 0.362 176.709 176.300 0.078 0.000 1.122 105 D CA -0.572 53.476 54.000 0.079 0.000 1.096 105 D CB 0.284 41.154 40.800 0.117 0.000 1.282 105 D HN 0.173 nan 8.370 nan 0.000 0.619 106 E N -0.780 119.487 120.200 0.112 0.000 2.118 106 E HA -0.093 4.252 4.350 -0.008 0.000 0.195 106 E C 1.702 178.283 176.600 -0.032 0.000 0.992 106 E CA 0.828 57.319 56.400 0.152 0.000 0.804 106 E CB -0.255 29.633 29.700 0.314 0.000 0.741 106 E HN 0.393 nan 8.360 nan 0.000 0.458 107 L N -0.012 121.022 121.223 -0.315 0.000 2.046 107 L HA -0.116 4.219 4.340 -0.008 0.000 0.208 107 L C 1.949 178.608 176.870 -0.350 0.000 1.077 107 L CA 1.760 56.050 54.840 -0.916 0.000 0.747 107 L CB -0.243 41.394 42.059 -0.704 0.000 0.896 107 L HN 0.162 nan 8.230 nan 0.000 0.432 108 M N -0.866 118.707 119.600 -0.046 0.000 2.132 108 M HA -0.170 4.305 4.480 -0.008 0.000 0.263 108 M C 2.209 178.538 176.300 0.048 0.000 1.065 108 M CA 1.877 57.267 55.300 0.150 0.000 1.122 108 M CB -0.564 32.184 32.600 0.247 0.000 1.365 108 M HN 0.371 nan 8.290 nan 0.000 0.411 109 E N 1.001 121.186 120.200 -0.025 0.000 2.110 109 E HA -0.211 4.134 4.350 -0.008 0.000 0.193 109 E C 1.908 178.464 176.600 -0.074 0.000 0.988 109 E CA 1.441 57.795 56.400 -0.077 0.000 0.804 109 E CB 0.041 29.732 29.700 -0.015 0.000 0.745 109 E HN 0.477 nan 8.360 nan 0.000 0.458 110 A N 1.389 124.191 122.820 -0.029 0.000 1.902 110 A HA -0.073 4.242 4.320 -0.008 0.000 0.217 110 A C 2.434 180.014 177.584 -0.007 0.000 1.181 110 A CA 1.915 53.967 52.037 0.026 0.000 0.623 110 A CB -0.752 18.320 19.000 0.120 0.000 0.818 110 A HN 0.423 nan 8.150 nan 0.000 0.443 111 A N -0.379 122.435 122.820 -0.010 0.000 1.898 111 A HA -0.146 4.169 4.320 -0.008 0.000 0.216 111 A C 2.153 179.706 177.584 -0.051 0.000 1.181 111 A CA 1.945 54.012 52.037 0.050 0.000 0.620 111 A CB -0.431 18.689 19.000 0.200 0.000 0.819 111 A HN 0.545 nan 8.150 nan 0.000 0.442 112 K N -0.710 119.480 120.400 -0.352 0.000 2.057 112 K HA -0.150 4.165 4.320 -0.008 0.000 0.206 112 K C 1.866 178.298 176.600 -0.280 0.000 1.050 112 K CA 1.380 57.272 56.287 -0.659 0.000 0.935 112 K CB -0.095 31.735 32.500 -1.116 0.000 0.715 112 K HN 0.311 nan 8.250 nan 0.000 0.439 113 E N 0.368 120.460 120.200 -0.180 0.000 2.106 113 E HA -0.124 4.221 4.350 -0.008 0.000 0.192 113 E C 1.852 178.425 176.600 -0.045 0.000 0.984 113 E CA 1.030 57.376 56.400 -0.090 0.000 0.806 113 E CB -0.140 29.529 29.700 -0.053 0.000 0.750 113 E HN 0.412 nan 8.360 nan 0.000 0.458 114 A N 1.106 123.909 122.820 -0.028 0.000 1.933 114 A HA -0.174 4.141 4.320 -0.008 0.000 0.218 114 A C 2.232 179.820 177.584 0.006 0.000 1.175 114 A CA 1.309 53.349 52.037 0.005 0.000 0.628 114 A CB -0.552 18.465 19.000 0.028 0.000 0.814 114 A HN 0.266 nan 8.150 nan 0.000 0.444 115 L N 0.449 121.668 121.223 -0.007 0.000 2.017 115 L HA -0.152 4.183 4.340 -0.008 0.000 0.208 115 L C 1.854 178.740 176.870 0.026 0.000 1.073 115 L CA 2.277 57.128 54.840 0.018 0.000 0.745 115 L CB -0.825 41.245 42.059 0.018 0.000 0.894 115 L HN 0.330 nan 8.230 nan 0.000 0.432 116 N N 0.360 119.059 118.700 -0.001 0.000 2.120 116 N HA -0.154 4.581 4.740 -0.008 0.000 0.188 116 N C 1.846 177.358 175.510 0.003 0.000 1.024 116 N CA 1.651 54.703 53.050 0.003 0.000 0.852 116 N CB -0.552 37.922 38.487 -0.021 0.000 1.003 116 N HN 0.537 nan 8.380 nan 0.000 0.424 117 A N 0.896 123.715 122.820 -0.002 0.000 1.933 117 A HA 0.025 4.340 4.320 -0.008 0.000 0.218 117 A C 2.346 179.933 177.584 0.005 0.000 1.175 117 A CA 1.927 53.964 52.037 0.000 0.000 0.628 117 A CB -0.700 18.301 19.000 0.001 0.000 0.814 117 A HN 0.334 nan 8.150 nan 0.000 0.444 118 A N -0.279 122.548 122.820 0.012 0.000 1.929 118 A HA 0.030 4.345 4.320 -0.008 0.000 0.216 118 A C 2.079 179.666 177.584 0.005 0.000 1.176 118 A CA 1.279 53.322 52.037 0.010 0.000 0.628 118 A CB -0.511 18.499 19.000 0.016 0.000 0.816 118 A HN 0.478 nan 8.150 nan 0.000 0.444 119 I N -0.100 120.480 120.570 0.015 0.000 2.286 119 I HA -0.208 3.957 4.170 -0.008 0.000 0.248 119 I C 2.485 178.603 176.117 0.002 0.000 1.115 119 I CA 1.345 62.654 61.300 0.014 0.000 1.392 119 I CB -0.200 37.814 38.000 0.024 0.000 1.065 119 I HN 0.211 nan 8.210 nan 0.000 0.418 120 S N 0.399 116.099 115.700 0.000 0.000 2.399 120 S HA -0.123 4.342 4.470 -0.008 0.000 0.231 120 S C 1.925 176.522 174.600 -0.005 0.000 1.022 120 S CA 1.526 59.723 58.200 -0.004 0.000 0.983 120 S CB -0.209 62.988 63.200 -0.005 0.000 0.803 120 S HN 0.516 nan 8.310 nan 0.000 0.480 121 V N -1.092 118.819 119.914 -0.006 0.000 3.506 121 V HA 0.517 4.632 4.120 -0.008 0.000 0.263 121 V C 0.762 176.849 176.094 -0.011 0.000 1.203 121 V CA 0.067 62.363 62.300 -0.008 0.000 1.133 121 V CB -0.950 30.869 31.823 -0.007 0.000 0.802 121 V HN 0.325 nan 8.190 nan 0.000 0.459 122 A N 2.501 125.313 122.820 -0.013 0.000 2.450 122 A HA 0.720 5.035 4.320 -0.008 0.000 0.255 122 A C 0.452 178.032 177.584 -0.007 0.000 1.096 122 A CA 0.063 52.089 52.037 -0.018 0.000 0.778 122 A CB -0.016 18.970 19.000 -0.024 0.000 1.031 122 A HN 0.960 nan 8.150 nan 0.000 0.494 123 R N 0.646 121.143 120.500 -0.005 0.000 2.765 123 R HA 0.621 4.956 4.340 -0.008 0.000 0.277 123 R C -0.539 175.765 176.300 0.007 0.000 1.028 123 R CA -0.397 55.706 56.100 0.005 0.000 0.860 123 R CB 0.621 30.922 30.300 0.001 0.000 1.270 123 R HN 1.178 nan 8.270 nan 0.000 0.484 124 A N 0.526 123.355 122.820 0.015 0.000 2.540 124 A HA 0.454 4.769 4.320 -0.008 0.000 0.239 124 A C 1.414 178.995 177.584 -0.006 0.000 1.061 124 A CA 1.085 53.129 52.037 0.013 0.000 0.758 124 A CB -0.657 18.355 19.000 0.019 0.000 0.991 124 A HN 1.844 nan 8.150 nan 0.000 0.502 125 G N 0.862 109.649 108.800 -0.022 0.000 2.176 125 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.232 125 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.232 125 G C 0.159 175.041 174.900 -0.031 0.000 0.986 125 G CA 0.063 45.144 45.100 -0.032 0.000 0.643 125 G HN 1.352 nan 8.290 nan 0.000 0.522 126 V N 1.296 121.192 119.914 -0.029 0.000 2.567 126 V HA 0.443 4.558 4.120 -0.008 0.000 0.289 126 V C 0.659 176.737 176.094 -0.027 0.000 1.049 126 V CA -0.588 61.699 62.300 -0.022 0.000 0.969 126 V CB 1.687 33.498 31.823 -0.019 0.000 0.995 126 V HN 0.374 nan 8.190 nan 0.000 0.471 127 E N 2.964 123.160 120.200 -0.008 0.000 2.331 127 E HA 0.276 4.621 4.350 -0.008 0.000 0.272 127 E C 0.891 177.506 176.600 0.023 0.000 1.036 127 E CA -0.377 56.028 56.400 0.008 0.000 0.864 127 E CB 1.499 31.215 29.700 0.027 0.000 1.035 127 E HN 0.525 nan 8.360 nan 0.000 0.408 128 I N 2.950 123.548 120.570 0.047 0.000 2.315 128 I HA -0.353 3.811 4.170 -0.008 0.000 0.251 128 I C 2.464 178.602 176.117 0.035 0.000 1.125 128 I CA 1.413 62.727 61.300 0.024 0.000 1.392 128 I CB -0.416 37.621 38.000 0.063 0.000 1.065 128 I HN 0.569 nan 8.210 nan 0.000 0.424 129 K N 0.526 120.958 120.400 0.054 0.000 2.281 129 K HA -0.204 4.110 4.320 -0.008 0.000 0.203 129 K C 1.464 178.182 176.600 0.197 0.000 1.046 129 K CA 1.242 57.581 56.287 0.087 0.000 0.938 129 K CB -0.243 32.278 32.500 0.034 0.000 0.737 129 K HN 0.309 nan 8.250 nan 0.000 0.458 130 E N 1.113 121.383 120.200 0.117 0.000 2.107 130 E HA -0.085 4.260 4.350 -0.008 0.000 0.191 130 E C 2.078 178.713 176.600 0.058 0.000 0.982 130 E CA 0.761 57.211 56.400 0.084 0.000 0.809 130 E CB -0.174 29.549 29.700 0.038 0.000 0.756 130 E HN 0.246 nan 8.360 nan 0.000 0.459 131 L N 0.304 121.548 121.223 0.035 0.000 2.072 131 L HA -0.022 4.313 4.340 -0.008 0.000 0.205 131 L C 2.406 179.305 176.870 0.049 0.000 1.079 131 L CA 1.764 56.615 54.840 0.018 0.000 0.752 131 L CB -1.121 40.922 42.059 -0.026 0.000 0.906 131 L HN 0.155 nan 8.230 nan 0.000 0.436 132 G N -0.828 108.018 108.800 0.077 0.000 2.440 132 G HA2 -0.340 3.615 3.960 -0.008 0.000 0.218 132 G HA3 -0.340 3.615 3.960 -0.008 0.000 0.218 132 G C 1.760 176.744 174.900 0.140 0.000 1.154 132 G CA 1.021 46.184 45.100 0.105 0.000 0.767 132 G HN 0.248 nan 8.290 nan 0.000 0.552 133 K N 1.031 121.540 120.400 0.182 0.000 2.057 133 K HA 0.166 4.481 4.320 -0.008 0.000 0.206 133 K C 2.720 179.342 176.600 0.037 0.000 1.050 133 K CA 1.470 57.821 56.287 0.107 0.000 0.935 133 K CB -0.654 31.840 32.500 -0.010 0.000 0.715 133 K HN 0.173 nan 8.250 nan 0.000 0.439 134 A N 0.705 123.545 122.820 0.033 0.000 1.883 134 A HA -0.143 4.172 4.320 -0.008 0.000 0.217 134 A C 2.270 179.871 177.584 0.029 0.000 1.186 134 A CA 1.898 53.945 52.037 0.017 0.000 0.624 134 A CB -0.746 18.262 19.000 0.014 0.000 0.822 134 A HN 0.339 nan 8.150 nan 0.000 0.444 135 I N -0.798 119.798 120.570 0.044 0.000 2.179 135 I HA -0.258 3.906 4.170 -0.008 0.000 0.242 135 I C 2.617 178.770 176.117 0.061 0.000 1.088 135 I CA 1.862 63.193 61.300 0.052 0.000 1.357 135 I CB -0.352 37.686 38.000 0.063 0.000 1.051 135 I HN 0.549 nan 8.210 nan 0.000 0.409 136 E N 1.113 121.354 120.200 0.070 0.000 2.077 136 E HA -0.244 4.101 4.350 -0.008 0.000 0.193 136 E C 1.919 178.551 176.600 0.054 0.000 0.989 136 E CA 1.371 57.814 56.400 0.072 0.000 0.800 136 E CB 0.070 29.823 29.700 0.087 0.000 0.746 136 E HN 0.421 nan 8.360 nan 0.000 0.452 137 N N 0.750 119.470 118.700 0.034 0.000 2.166 137 N HA -0.144 4.591 4.740 -0.008 0.000 0.186 137 N C 1.620 177.146 175.510 0.026 0.000 1.019 137 N CA 0.962 54.022 53.050 0.016 0.000 0.856 137 N CB -0.213 38.270 38.487 -0.007 0.000 0.993 137 N HN 0.221 nan 8.380 nan 0.000 0.426 138 E N 0.854 121.074 120.200 0.033 0.000 2.077 138 E HA -0.040 4.305 4.350 -0.008 0.000 0.193 138 E C 2.205 178.849 176.600 0.073 0.000 0.989 138 E CA 0.431 56.856 56.400 0.040 0.000 0.800 138 E CB -0.192 29.526 29.700 0.030 0.000 0.746 138 E HN 0.431 nan 8.360 nan 0.000 0.452 139 I N 0.561 121.185 120.570 0.089 0.000 2.202 139 I HA -0.225 3.940 4.170 -0.008 0.000 0.242 139 I C 2.523 178.728 176.117 0.146 0.000 1.091 139 I CA 0.964 62.351 61.300 0.145 0.000 1.368 139 I CB -0.166 37.915 38.000 0.134 0.000 1.058 139 I HN -0.015 nan 8.210 nan 0.000 0.410 140 R N 1.249 121.799 120.500 0.082 0.000 2.115 140 R HA -0.149 4.186 4.340 -0.008 0.000 0.226 140 R C 2.217 178.518 176.300 0.001 0.000 1.100 140 R CA 1.203 57.326 56.100 0.038 0.000 0.980 140 R CB -0.307 30.009 30.300 0.027 0.000 0.875 140 R HN 0.443 nan 8.270 nan 0.000 0.445 141 K N 0.896 121.303 120.400 0.012 0.000 2.362 141 K HA -0.090 4.225 4.320 -0.008 0.000 0.200 141 K C 1.437 178.024 176.600 -0.020 0.000 1.046 141 K CA 1.152 57.434 56.287 -0.008 0.000 0.952 141 K CB 0.084 32.584 32.500 0.000 0.000 0.753 141 K HN 0.060 nan 8.250 nan 0.000 0.466 142 R N -0.088 120.412 120.500 0.001 0.000 2.334 142 R HA 0.104 4.439 4.340 -0.008 0.000 0.216 142 R C 0.504 176.607 176.300 -0.329 0.000 0.905 142 R CA 0.456 56.544 56.100 -0.020 0.000 1.064 142 R CB 0.611 31.035 30.300 0.207 0.000 1.046 142 R HN 0.538 nan 8.270 nan 0.000 0.508 143 G N 0.540 109.147 108.800 -0.322 0.000 2.141 143 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.242 143 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.242 143 G C -0.021 174.479 174.900 -0.666 0.000 0.982 143 G CA -0.243 44.562 45.100 -0.492 0.000 0.662 143 G HN 0.216 nan 8.290 nan 0.000 0.527 144 F N -0.085 119.871 119.950 0.009 0.000 2.572 144 F HA 0.744 5.266 4.527 -0.008 0.000 0.342 144 F C 0.776 176.584 175.800 0.013 0.000 1.064 144 F CA -0.979 57.026 58.000 0.009 0.000 1.008 144 F CB 1.352 40.361 39.000 0.015 0.000 1.303 144 F HN -0.196 nan 8.300 nan 0.000 0.492 145 K N 2.138 122.675 120.400 0.228 0.000 2.270 145 K HA 0.409 4.724 4.320 -0.008 0.000 0.255 145 K C -2.733 173.941 176.600 0.124 0.000 0.936 145 K CA -1.869 54.495 56.287 0.128 0.000 0.809 145 K CB 1.925 34.474 32.500 0.081 0.000 1.131 145 K HN 0.188 nan 8.250 nan 0.000 0.427 146 P HA 0.217 nan 4.420 nan 0.000 0.279 146 P C -0.481 176.866 177.300 0.078 0.000 1.252 146 P CA -0.334 62.828 63.100 0.104 0.000 0.811 146 P CB 0.923 32.680 31.700 0.096 0.000 1.035 147 I N 2.496 123.118 120.570 0.086 0.000 2.337 147 I HA 0.000 4.165 4.170 -0.008 0.000 0.291 147 I C 1.930 178.047 176.117 0.001 0.000 1.046 147 I CA -0.424 60.885 61.300 0.015 0.000 1.324 147 I CB 1.431 39.401 38.000 -0.049 0.000 1.409 147 I HN 0.184 nan 8.210 nan 0.000 0.494 148 V N 3.223 123.128 119.914 -0.015 0.000 2.809 148 V HA -0.104 4.011 4.120 -0.008 0.000 0.256 148 V C 1.337 177.409 176.094 -0.037 0.000 1.080 148 V CA 1.390 63.683 62.300 -0.012 0.000 1.102 148 V CB -0.666 31.152 31.823 -0.008 0.000 0.705 148 V HN 0.959 nan 8.190 nan 0.000 0.475 149 N N 0.156 118.807 118.700 -0.082 0.000 2.275 149 N HA 0.280 5.015 4.740 -0.008 0.000 0.236 149 N C -0.345 175.068 175.510 -0.162 0.000 1.154 149 N CA -0.147 52.840 53.050 -0.104 0.000 0.866 149 N CB 0.425 38.848 38.487 -0.107 0.000 1.093 149 N HN 0.542 nan 8.380 nan 0.000 0.515 150 L N 0.422 121.538 121.223 -0.178 0.000 2.438 150 L HA 0.495 4.830 4.340 -0.008 0.000 0.270 150 L C -0.879 175.979 176.870 -0.019 0.000 0.972 150 L CA -0.270 54.412 54.840 -0.263 0.000 0.831 150 L CB 1.980 43.591 42.059 -0.747 0.000 1.273 150 L HN 0.050 nan 8.230 nan 0.000 0.405 151 S N 0.646 116.410 115.700 0.106 0.000 2.705 151 S HA 0.661 5.126 4.470 -0.008 0.000 0.280 151 S C -0.093 174.701 174.600 0.323 0.000 1.174 151 S CA -0.587 57.742 58.200 0.215 0.000 0.823 151 S CB 1.600 64.888 63.200 0.146 0.000 1.162 151 S HN 0.669 nan 8.310 nan 0.000 0.487 152 G N -0.180 108.781 108.800 0.268 0.000 2.653 152 G HA2 0.557 4.512 3.960 -0.008 0.000 0.265 152 G HA3 0.557 4.512 3.960 -0.008 0.000 0.265 152 G C -0.715 174.386 174.900 0.336 0.000 1.237 152 G CA -0.177 45.070 45.100 0.245 0.000 0.946 152 G HN 1.008 nan 8.290 nan 0.000 0.522 153 H N -2.899 116.302 119.070 0.218 0.000 3.068 153 H HA 0.534 5.084 4.556 -0.009 0.000 0.342 153 H C -0.660 174.728 175.328 0.101 0.000 1.284 153 H CA -1.086 55.072 56.048 0.183 0.000 1.181 153 H CB 1.336 31.143 29.762 0.075 0.000 1.898 153 H HN 0.546 nan 8.280 nan 0.000 0.540 154 K N 1.900 122.266 120.400 -0.057 0.000 2.350 154 K HA 0.360 4.675 4.320 -0.008 0.000 0.279 154 K C -0.865 175.568 176.600 -0.279 0.000 1.027 154 K CA -0.318 55.554 56.287 -0.692 0.000 0.969 154 K CB 0.501 32.545 32.500 -0.760 0.000 0.954 154 K HN 0.588 nan 8.250 nan 0.000 0.474 155 I N 3.532 123.923 120.570 -0.300 0.000 2.406 155 I HA 0.252 4.417 4.170 -0.008 0.000 0.290 155 I C -0.262 175.800 176.117 -0.092 0.000 0.999 155 I CA -0.564 60.673 61.300 -0.104 0.000 1.124 155 I CB 1.956 39.929 38.000 -0.044 0.000 1.289 155 I HN 0.679 nan 8.210 nan 0.000 0.441 156 E N 4.131 124.304 120.200 -0.046 0.000 2.355 156 E HA 0.439 4.784 4.350 -0.008 0.000 0.261 156 E C -0.651 175.912 176.600 -0.063 0.000 0.943 156 E CA -1.201 55.179 56.400 -0.034 0.000 0.806 156 E CB 2.003 31.691 29.700 -0.021 0.000 1.286 156 E HN 0.389 nan 8.360 nan 0.000 0.424 157 R N 1.194 121.622 120.500 -0.120 0.000 2.502 157 R HA -0.076 4.259 4.340 -0.008 0.000 0.292 157 R C -0.689 175.524 176.300 -0.145 0.000 0.998 157 R CA 0.562 56.457 56.100 -0.342 0.000 1.056 157 R CB -0.127 29.899 30.300 -0.456 0.000 0.939 157 R HN 0.636 nan 8.270 nan 0.000 0.411 158 Y N 0.688 120.868 120.300 -0.201 0.000 4.079 158 Y HA -0.326 4.219 4.550 -0.009 0.000 0.223 158 Y C -0.161 175.714 175.900 -0.043 0.000 1.155 158 Y CA 1.541 59.558 58.100 -0.138 0.000 1.805 158 Y CB -1.135 37.249 38.460 -0.127 0.000 1.571 158 Y HN 0.607 nan 8.280 nan 0.000 0.654 159 K N 0.132 120.578 120.400 0.077 0.000 2.740 159 K HA 0.374 4.689 4.320 -0.008 0.000 0.246 159 K C 0.292 176.936 176.600 0.074 0.000 1.021 159 K CA -0.543 55.800 56.287 0.094 0.000 1.021 159 K CB 0.507 33.050 32.500 0.071 0.000 1.233 159 K HN 0.051 nan 8.250 nan 0.000 0.497 160 L N 2.865 124.150 121.223 0.103 0.000 2.046 160 L HA 0.013 4.348 4.340 -0.008 0.000 0.208 160 L C -0.094 176.705 176.870 -0.118 0.000 1.077 160 L CA 1.952 56.816 54.840 0.041 0.000 0.747 160 L CB -0.150 41.953 42.059 0.073 0.000 0.896 160 L HN 0.635 nan 8.230 nan 0.000 0.432 161 H N -1.205 117.889 119.070 0.041 0.000 2.725 161 H HA 0.497 5.048 4.556 -0.009 0.000 0.283 161 H C 0.819 176.170 175.328 0.039 0.000 1.110 161 H CA 0.280 56.333 56.048 0.009 0.000 1.289 161 H CB 1.187 30.890 29.762 -0.099 0.000 1.400 161 H HN 0.180 nan 8.280 nan 0.000 0.493 162 A N 2.419 125.289 122.820 0.083 0.000 2.235 162 A HA 0.313 4.628 4.320 -0.008 0.000 0.208 162 A C 1.996 179.592 177.584 0.021 0.000 1.172 162 A CA 1.075 53.128 52.037 0.027 0.000 0.786 162 A CB -0.192 18.775 19.000 -0.055 0.000 0.804 162 A HN 0.928 nan 8.150 nan 0.000 0.479 163 G N -1.233 107.598 108.800 0.051 0.000 2.697 163 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.200 163 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.200 163 G C 0.008 174.921 174.900 0.021 0.000 1.106 163 G CA -0.076 45.043 45.100 0.031 0.000 0.748 163 G HN 0.254 nan 8.290 nan 0.000 0.503 164 I N 3.030 123.587 120.570 -0.023 0.000 2.395 164 I HA 0.565 4.730 4.170 -0.008 0.000 0.289 164 I C 0.859 177.055 176.117 0.131 0.000 1.023 164 I CA -0.251 61.038 61.300 -0.018 0.000 1.350 164 I CB 0.913 38.780 38.000 -0.222 0.000 1.409 164 I HN 0.543 nan 8.210 nan 0.000 0.507 165 S N 6.507 122.297 115.700 0.149 0.000 2.638 165 S HA 0.752 5.217 4.470 -0.008 0.000 0.302 165 S C -0.547 174.157 174.600 0.172 0.000 1.096 165 S CA -0.830 57.494 58.200 0.206 0.000 0.953 165 S CB 2.345 65.639 63.200 0.157 0.000 1.107 165 S HN 0.404 nan 8.310 nan 0.000 0.503 166 I N 2.097 122.769 120.570 0.170 0.000 2.460 166 I HA 0.343 4.508 4.170 -0.008 0.000 0.277 166 I C -2.602 173.573 176.117 0.098 0.000 1.057 166 I CA -2.340 59.011 61.300 0.086 0.000 1.179 166 I CB 1.397 39.416 38.000 0.032 0.000 1.329 166 I HN 0.398 nan 8.210 nan 0.000 0.478 167 P HA 0.119 nan 4.420 nan 0.000 0.271 167 P C -0.251 177.099 177.300 0.084 0.000 1.233 167 P CA -0.039 63.107 63.100 0.075 0.000 0.789 167 P CB 0.560 32.288 31.700 0.046 0.000 0.951 168 N N 0.061 118.817 118.700 0.092 0.000 2.268 168 N HA 0.167 4.902 4.740 -0.008 0.000 0.204 168 N C 0.108 175.672 175.510 0.090 0.000 1.124 168 N CA -0.110 53.000 53.050 0.100 0.000 0.838 168 N CB -0.366 38.198 38.487 0.128 0.000 0.994 168 N HN 0.423 nan 8.380 nan 0.000 0.489 169 I N -3.753 116.866 120.570 0.081 0.000 2.865 169 I HA 0.400 4.565 4.170 -0.008 0.000 0.302 169 I C -0.999 175.182 176.117 0.106 0.000 1.140 169 I CA -1.444 59.911 61.300 0.091 0.000 1.021 169 I CB 1.352 39.392 38.000 0.066 0.000 1.233 169 I HN -0.142 nan 8.210 nan 0.000 0.427 170 Y N 4.572 124.880 120.300 0.014 0.000 2.465 170 Y HA 0.423 4.968 4.550 -0.008 0.000 0.331 170 Y C -0.355 175.545 175.900 0.001 0.000 1.102 170 Y CA 0.052 58.154 58.100 0.004 0.000 1.358 170 Y CB 0.562 39.019 38.460 -0.005 0.000 1.213 170 Y HN 0.535 nan 8.280 nan 0.000 0.525 171 R N 8.271 128.395 120.500 -0.625 0.000 2.451 171 R HA 0.207 4.542 4.340 -0.008 0.000 0.307 171 R C -2.035 173.786 176.300 -0.798 0.000 0.965 171 R CA -1.923 53.865 56.100 -0.520 0.000 0.865 171 R CB 1.508 31.687 30.300 -0.202 0.000 1.174 171 R HN 0.530 nan 8.270 nan 0.000 0.455 172 P HA -0.175 nan 4.420 nan 0.000 0.218 172 P C 0.098 177.064 177.300 -0.558 0.000 1.146 172 P CA 1.518 64.200 63.100 -0.696 0.000 0.813 172 P CB 0.222 31.581 31.700 -0.569 0.000 0.778 173 H N -1.550 117.433 119.070 -0.145 0.000 2.487 173 H HA 0.194 4.745 4.556 -0.009 0.000 0.290 173 H C 0.041 175.345 175.328 -0.040 0.000 1.081 173 H CA -0.361 55.649 56.048 -0.063 0.000 1.116 173 H CB -0.387 29.354 29.762 -0.036 0.000 1.560 173 H HN -0.044 nan 8.280 nan 0.000 0.548 174 D N 1.590 121.987 120.400 -0.005 0.000 2.608 174 D HA -0.028 4.607 4.640 -0.008 0.000 0.224 174 D C 0.416 176.758 176.300 0.069 0.000 1.123 174 D CA 0.076 54.097 54.000 0.035 0.000 1.030 174 D CB -0.436 40.360 40.800 -0.007 0.000 1.093 174 D HN 0.671 nan 8.370 nan 0.000 0.497 175 N N 0.879 119.640 118.700 0.102 0.000 2.295 175 N HA -0.087 4.648 4.740 -0.008 0.000 0.221 175 N C 0.135 175.707 175.510 0.104 0.000 1.129 175 N CA -0.572 52.532 53.050 0.090 0.000 0.836 175 N CB 0.165 38.697 38.487 0.076 0.000 1.040 175 N HN 0.222 nan 8.380 nan 0.000 0.494 176 Y N 1.774 122.104 120.300 0.049 0.000 2.442 176 Y HA 0.165 4.710 4.550 -0.009 0.000 0.330 176 Y C -0.192 175.739 175.900 0.051 0.000 1.129 176 Y CA -0.401 57.738 58.100 0.066 0.000 1.365 176 Y CB 0.777 39.297 38.460 0.100 0.000 1.233 176 Y HN -0.173 nan 8.280 nan 0.000 0.529 177 V N 8.466 127.996 119.914 -0.639 0.000 2.432 177 V HA 0.130 4.245 4.120 -0.008 0.000 0.275 177 V C 0.140 175.919 176.094 -0.525 0.000 1.043 177 V CA -0.880 61.168 62.300 -0.420 0.000 0.925 177 V CB 0.907 32.569 31.823 -0.268 0.000 0.985 177 V HN 0.684 nan 8.190 nan 0.000 0.466 178 L N 6.475 127.610 121.223 -0.146 0.000 2.513 178 L HA 0.206 4.541 4.340 -0.008 0.000 0.272 178 L C 0.452 177.337 176.870 0.024 0.000 1.187 178 L CA 0.207 55.081 54.840 0.056 0.000 0.895 178 L CB 0.040 42.120 42.059 0.035 0.000 1.147 178 L HN 0.542 nan 8.230 nan 0.000 0.483 179 K N 2.995 123.467 120.400 0.120 0.000 2.166 179 K HA 0.320 4.635 4.320 -0.008 0.000 0.245 179 K C -0.467 176.198 176.600 0.108 0.000 0.967 179 K CA -0.873 55.462 56.287 0.080 0.000 0.863 179 K CB 1.311 33.864 32.500 0.088 0.000 1.107 179 K HN 0.439 nan 8.250 nan 0.000 0.436 180 E N -0.033 120.209 120.200 0.071 0.000 2.415 180 E HA 0.145 4.490 4.350 -0.008 0.000 0.263 180 E C 0.516 177.164 176.600 0.079 0.000 0.995 180 E CA 0.986 57.425 56.400 0.065 0.000 0.915 180 E CB 0.073 29.799 29.700 0.043 0.000 0.951 180 E HN 0.746 nan 8.360 nan 0.000 0.449 181 G N 4.039 112.888 108.800 0.082 0.000 2.217 181 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.246 181 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.246 181 G C -0.109 174.854 174.900 0.104 0.000 0.990 181 G CA 0.072 45.219 45.100 0.079 0.000 0.627 181 G HN 0.636 nan 8.290 nan 0.000 0.522 182 D N 0.442 120.934 120.400 0.153 0.000 2.414 182 D HA 0.455 5.090 4.640 -0.008 0.000 0.242 182 D C 0.438 176.839 176.300 0.170 0.000 1.129 182 D CA 0.337 54.449 54.000 0.186 0.000 0.885 182 D CB 1.641 42.687 40.800 0.410 0.000 1.198 182 D HN 0.224 nan 8.370 nan 0.000 0.437 183 V N 3.600 123.527 119.914 0.021 0.000 2.448 183 V HA 0.500 4.615 4.120 -0.008 0.000 0.295 183 V C -0.436 175.583 176.094 -0.125 0.000 1.025 183 V CA -0.649 61.667 62.300 0.027 0.000 0.859 183 V CB 0.850 32.681 31.823 0.013 0.000 0.988 183 V HN 0.352 nan 8.190 nan 0.000 0.431 184 F N 1.980 121.932 119.950 0.003 0.000 2.588 184 F HA 0.776 5.298 4.527 -0.008 0.000 0.310 184 F C 0.230 175.968 175.800 -0.104 0.000 1.082 184 F CA -0.660 57.308 58.000 -0.054 0.000 0.929 184 F CB 2.098 41.089 39.000 -0.015 0.000 1.254 184 F HN 0.526 nan 8.300 nan 0.000 0.455 185 A N 3.909 126.691 122.820 -0.063 0.000 2.276 185 A HA 0.781 5.096 4.320 -0.008 0.000 0.316 185 A C -0.812 176.733 177.584 -0.065 0.000 1.229 185 A CA -0.464 51.474 52.037 -0.164 0.000 0.851 185 A CB 0.189 18.860 19.000 -0.548 0.000 1.165 185 A HN 0.686 nan 8.150 nan 0.000 0.513 186 I N 2.701 123.291 120.570 0.033 0.000 2.321 186 I HA 0.297 4.462 4.170 -0.008 0.000 0.291 186 I C -0.024 176.124 176.117 0.051 0.000 0.998 186 I CA -0.094 61.238 61.300 0.053 0.000 1.227 186 I CB 1.450 39.485 38.000 0.059 0.000 1.368 186 I HN 0.825 nan 8.210 nan 0.000 0.466 187 E N 6.733 126.977 120.200 0.073 0.000 2.731 187 E HA 0.423 4.768 4.350 -0.008 0.000 0.248 187 E C -2.887 173.724 176.600 0.019 0.000 1.084 187 E CA -2.015 54.398 56.400 0.021 0.000 0.776 187 E CB 1.096 30.817 29.700 0.034 0.000 1.404 187 E HN 0.202 nan 8.360 nan 0.000 0.395 188 P HA 0.166 nan 4.420 nan 0.000 0.276 188 P C -1.261 175.989 177.300 -0.084 0.000 1.230 188 P CA -0.020 63.105 63.100 0.042 0.000 0.776 188 P CB 0.256 31.982 31.700 0.044 0.000 0.888 189 F N 1.902 121.874 119.950 0.036 0.000 2.493 189 F HA 0.647 5.169 4.527 -0.009 0.000 0.329 189 F C 0.339 176.144 175.800 0.008 0.000 1.126 189 F CA -0.451 57.554 58.000 0.008 0.000 0.937 189 F CB 1.642 40.632 39.000 -0.016 0.000 1.146 189 F HN 0.219 nan 8.300 nan 0.000 0.442 190 A N 2.211 125.112 122.820 0.135 0.000 2.380 190 A HA 0.877 5.192 4.320 -0.008 0.000 0.315 190 A C -0.642 176.955 177.584 0.022 0.000 1.101 190 A CA -0.605 51.475 52.037 0.073 0.000 0.771 190 A CB 1.991 20.990 19.000 -0.003 0.000 1.287 190 A HN 0.644 nan 8.150 nan 0.000 0.436 191 T N -0.050 114.532 114.554 0.048 0.000 2.821 191 T HA 0.475 4.819 4.350 -0.008 0.000 0.306 191 T C 0.182 174.954 174.700 0.119 0.000 1.313 191 T CA 0.075 62.186 62.100 0.018 0.000 1.012 191 T CB 0.885 69.761 68.868 0.013 0.000 1.298 191 T HN 1.041 nan 8.240 nan 0.000 0.502 192 I N -0.039 120.583 120.570 0.086 0.000 3.956 192 I HA 0.507 4.671 4.170 -0.008 0.000 0.333 192 I C 1.069 177.224 176.117 0.064 0.000 1.302 192 I CA -0.485 60.904 61.300 0.148 0.000 1.122 192 I CB -0.366 37.716 38.000 0.136 0.000 1.013 192 I HN 0.498 nan 8.210 nan 0.000 0.405 193 G N 1.125 109.943 108.800 0.030 0.000 2.783 193 G HA2 0.433 4.388 3.960 -0.008 0.000 0.182 193 G HA3 0.433 4.388 3.960 -0.008 0.000 0.182 193 G C 1.054 175.962 174.900 0.013 0.000 1.516 193 G CA 0.270 45.375 45.100 0.009 0.000 1.079 193 G HN 0.256 nan 8.290 nan 0.000 0.573 194 A N -2.164 120.656 122.820 -0.000 0.000 2.072 194 A HA 0.445 4.760 4.320 -0.008 0.000 0.216 194 A C 1.786 179.371 177.584 0.002 0.000 1.156 194 A CA 1.631 53.667 52.037 -0.001 0.000 0.701 194 A CB -0.438 18.555 19.000 -0.012 0.000 0.816 194 A HN 2.312 nan 8.150 nan 0.000 0.458 195 G N -1.410 107.390 108.800 -0.001 0.000 2.167 195 G HA2 -0.134 3.821 3.960 -0.008 0.000 0.194 195 G HA3 -0.134 3.821 3.960 -0.008 0.000 0.194 195 G C -0.219 174.665 174.900 -0.026 0.000 1.027 195 G CA 0.309 45.410 45.100 0.001 0.000 0.717 195 G HN 0.893 nan 8.290 nan 0.000 0.501 196 Q N -0.686 119.085 119.800 -0.047 0.000 2.353 196 Q HA 0.597 4.932 4.340 -0.008 0.000 0.275 196 Q C -0.338 175.605 176.000 -0.094 0.000 1.029 196 Q CA -0.580 55.180 55.803 -0.071 0.000 0.848 196 Q CB 2.975 31.680 28.738 -0.055 0.000 1.390 196 Q HN 1.019 nan 8.270 nan 0.000 0.401 197 V N 1.390 121.224 119.914 -0.132 0.000 2.732 197 V HA 0.845 4.960 4.120 -0.008 0.000 0.310 197 V C -0.248 175.770 176.094 -0.126 0.000 1.053 197 V CA -0.625 61.586 62.300 -0.148 0.000 0.957 197 V CB 1.270 32.957 31.823 -0.226 0.000 1.018 197 V HN 0.768 nan 8.190 nan 0.000 0.452 198 I N -0.585 119.920 120.570 -0.108 0.000 2.892 198 I HA 0.711 4.876 4.170 -0.008 0.000 0.306 198 I C -0.379 175.686 176.117 -0.088 0.000 1.078 198 I CA -0.919 60.327 61.300 -0.089 0.000 1.032 198 I CB 2.182 40.142 38.000 -0.066 0.000 1.229 198 I HN 0.650 nan 8.210 nan 0.000 0.435 199 E N 2.851 123.005 120.200 -0.077 0.000 2.283 199 E HA 0.532 4.877 4.350 -0.008 0.000 0.278 199 E C -0.777 175.792 176.600 -0.053 0.000 1.027 199 E CA -0.696 55.665 56.400 -0.065 0.000 0.843 199 E CB 2.116 31.779 29.700 -0.063 0.000 1.062 199 E HN 0.563 nan 8.360 nan 0.000 0.401 200 V N 0.081 119.969 119.914 -0.042 0.000 3.078 200 V HA 0.592 4.707 4.120 -0.008 0.000 0.311 200 V C -2.828 173.246 176.094 -0.034 0.000 1.138 200 V CA -2.946 59.334 62.300 -0.034 0.000 1.007 200 V CB 1.653 33.464 31.823 -0.020 0.000 1.045 200 V HN 0.439 nan 8.190 nan 0.000 0.432 201 P HA 0.432 nan 4.420 nan 0.000 0.274 201 P C -2.558 174.728 177.300 -0.022 0.000 1.237 201 P CA -0.796 62.273 63.100 -0.051 0.000 0.793 201 P CB 0.062 31.732 31.700 -0.050 0.000 0.977 202 P HA 0.238 nan 4.420 nan 0.000 0.287 202 P C -0.971 176.228 177.300 -0.169 0.000 1.296 202 P CA -0.327 62.694 63.100 -0.132 0.000 0.811 202 P CB 0.733 32.317 31.700 -0.194 0.000 1.211 203 T N 1.918 116.329 114.554 -0.239 0.000 2.781 203 T HA 0.219 4.563 4.350 -0.008 0.000 0.305 203 T C 0.788 175.273 174.700 -0.358 0.000 1.001 203 T CA -0.191 61.715 62.100 -0.324 0.000 0.950 203 T CB 0.060 68.689 68.868 -0.398 0.000 0.955 203 T HN 0.140 nan 8.240 nan 0.000 0.471 204 L N 3.273 124.311 121.223 -0.307 0.000 2.616 204 L HA 0.485 4.820 4.340 -0.008 0.000 0.229 204 L C 0.354 177.118 176.870 -0.176 0.000 1.110 204 L CA 0.625 55.341 54.840 -0.208 0.000 0.884 204 L CB -0.358 41.560 42.059 -0.235 0.000 1.115 204 L HN 0.593 nan 8.230 nan 0.000 0.481 205 I N -1.774 118.585 120.570 -0.352 0.000 2.647 205 I HA 0.352 4.517 4.170 -0.008 0.000 0.295 205 I C -1.028 174.744 176.117 -0.576 0.000 1.078 205 I CA -0.747 60.332 61.300 -0.369 0.000 1.048 205 I CB 2.225 40.026 38.000 -0.331 0.000 1.239 205 I HN -0.156 nan 8.210 nan 0.000 0.421 206 Y N 4.230 124.175 120.300 -0.591 0.000 2.638 206 Y HA 0.696 5.241 4.550 -0.008 0.000 0.339 206 Y C -0.375 175.117 175.900 -0.680 0.000 1.084 206 Y CA -0.902 56.824 58.100 -0.623 0.000 1.068 206 Y CB 2.465 40.460 38.460 -0.775 0.000 1.294 206 Y HN 0.370 nan 8.280 nan 0.000 0.480 207 M N 1.404 120.908 119.600 -0.161 0.000 2.371 207 M HA 0.296 4.771 4.480 -0.008 0.000 0.287 207 M C -1.988 174.265 176.300 -0.079 0.000 1.149 207 M CA -0.840 54.430 55.300 -0.051 0.000 0.929 207 M CB 1.891 34.508 32.600 0.030 0.000 1.683 207 M HN 0.773 nan 8.290 nan 0.000 0.470 208 Y N 4.588 124.944 120.300 0.092 0.000 2.442 208 Y HA 0.381 4.927 4.550 -0.007 0.000 0.330 208 Y C 0.121 175.916 175.900 -0.174 0.000 1.129 208 Y CA 0.473 58.588 58.100 0.024 0.000 1.365 208 Y CB 0.810 39.343 38.460 0.122 0.000 1.233 208 Y HN 0.476 nan 8.280 nan 0.000 0.529 209 V N 3.492 122.875 119.914 -0.886 0.000 2.948 209 V HA 0.427 4.542 4.120 -0.008 0.000 0.234 209 V C -0.026 175.558 176.094 -0.850 0.000 1.205 209 V CA 0.509 62.339 62.300 -0.783 0.000 1.234 209 V CB -0.012 31.491 31.823 -0.533 0.000 1.020 209 V HN 0.743 nan 8.190 nan 0.000 0.491 210 R N -0.327 119.722 120.500 -0.752 0.000 2.680 210 R HA 0.453 4.788 4.340 -0.008 0.000 0.269 210 R C -1.824 174.379 176.300 -0.162 0.000 1.026 210 R CA -0.685 55.163 56.100 -0.419 0.000 0.889 210 R CB 1.575 31.750 30.300 -0.209 0.000 1.241 210 R HN 0.104 nan 8.270 nan 0.000 0.463 211 D N 2.113 122.520 120.400 0.011 0.000 2.338 211 D HA 0.211 4.845 4.640 -0.008 0.000 0.255 211 D C -0.610 175.697 176.300 0.011 0.000 1.237 211 D CA 0.217 54.268 54.000 0.085 0.000 0.883 211 D CB 1.589 42.442 40.800 0.089 0.000 1.087 211 D HN 0.211 nan 8.370 nan 0.000 0.485 212 V N 5.197 125.114 119.914 0.005 0.000 2.555 212 V HA 0.265 4.380 4.120 -0.008 0.000 0.302 212 V C -2.114 173.966 176.094 -0.024 0.000 1.038 212 V CA -1.730 60.560 62.300 -0.016 0.000 0.887 212 V CB 2.004 33.816 31.823 -0.019 0.000 0.991 212 V HN 0.375 nan 8.190 nan 0.000 0.434 213 P HA 0.157 nan 4.420 nan 0.000 0.271 213 P C -0.727 176.547 177.300 -0.043 0.000 1.380 213 P CA 0.265 63.340 63.100 -0.041 0.000 0.992 213 P CB 0.531 32.212 31.700 -0.033 0.000 1.230 214 V N 4.756 124.635 119.914 -0.059 0.000 2.427 214 V HA 0.302 4.417 4.120 -0.008 0.000 0.286 214 V C 1.485 177.539 176.094 -0.067 0.000 1.034 214 V CA -0.434 61.834 62.300 -0.054 0.000 0.893 214 V CB 1.511 33.303 31.823 -0.053 0.000 0.982 214 V HN 0.370 nan 8.190 nan 0.000 0.452 215 R N 3.738 124.211 120.500 -0.045 0.000 2.055 215 R HA 0.058 4.393 4.340 -0.008 0.000 0.228 215 R C 0.692 176.971 176.300 -0.036 0.000 1.143 215 R CA 1.572 57.649 56.100 -0.038 0.000 0.945 215 R CB -0.066 30.221 30.300 -0.021 0.000 0.841 215 R HN 0.837 nan 8.270 nan 0.000 0.429 216 V N 0.112 120.013 119.914 -0.022 0.000 2.509 216 V HA 0.106 4.221 4.120 -0.008 0.000 0.297 216 V C 1.196 177.285 176.094 -0.009 0.000 1.014 216 V CA 0.159 62.456 62.300 -0.004 0.000 1.127 216 V CB 0.763 32.589 31.823 0.006 0.000 0.925 216 V HN 0.441 nan 8.190 nan 0.000 0.480 217 A N 3.098 125.936 122.820 0.031 0.000 1.873 217 A HA -0.241 4.074 4.320 -0.008 0.000 0.218 217 A C 2.085 179.769 177.584 0.166 0.000 1.193 217 A CA 2.262 54.357 52.037 0.096 0.000 0.629 217 A CB -0.787 18.354 19.000 0.234 0.000 0.826 217 A HN 1.012 nan 8.150 nan 0.000 0.447 218 Q N -0.966 118.917 119.800 0.138 0.000 2.077 218 Q HA -0.205 4.130 4.340 -0.008 0.000 0.206 218 Q C 2.246 178.296 176.000 0.084 0.000 0.989 218 Q CA 1.936 57.813 55.803 0.124 0.000 0.853 218 Q CB -0.332 28.449 28.738 0.071 0.000 0.907 218 Q HN 0.677 nan 8.270 nan 0.000 0.418 219 A N 0.439 123.279 122.820 0.033 0.000 1.929 219 A HA -0.157 4.157 4.320 -0.008 0.000 0.216 219 A C 1.981 179.544 177.584 -0.035 0.000 1.176 219 A CA 1.278 53.318 52.037 0.006 0.000 0.628 219 A CB -0.501 18.498 19.000 -0.002 0.000 0.816 219 A HN 0.367 nan 8.150 nan 0.000 0.444 220 R N -1.278 119.158 120.500 -0.106 0.000 2.091 220 R HA -0.128 4.207 4.340 -0.008 0.000 0.238 220 R C 1.619 177.719 176.300 -0.333 0.000 1.136 220 R CA 2.026 57.969 56.100 -0.262 0.000 0.959 220 R CB -0.416 29.629 30.300 -0.425 0.000 0.856 220 R HN 0.494 nan 8.270 nan 0.000 0.437 221 F N -0.149 119.786 119.950 -0.025 0.000 2.367 221 F HA -0.054 4.468 4.527 -0.009 0.000 0.298 221 F C 1.968 177.736 175.800 -0.054 0.000 1.094 221 F CA 0.183 58.159 58.000 -0.040 0.000 1.409 221 F CB -0.135 38.842 39.000 -0.038 0.000 1.064 221 F HN 0.093 nan 8.300 nan 0.000 0.528 222 L N -0.074 121.202 121.223 0.088 0.000 2.046 222 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 222 L C 2.153 179.010 176.870 -0.022 0.000 1.077 222 L CA 1.427 56.281 54.840 0.024 0.000 0.747 222 L CB -0.803 41.264 42.059 0.015 0.000 0.896 222 L HN 0.133 nan 8.230 nan 0.000 0.432 223 L N -0.101 121.109 121.223 -0.021 0.000 2.042 223 L HA -0.116 4.219 4.340 -0.008 0.000 0.210 223 L C 2.509 179.323 176.870 -0.094 0.000 1.076 223 L CA 2.106 56.934 54.840 -0.020 0.000 0.749 223 L CB -1.151 40.916 42.059 0.013 0.000 0.893 223 L HN 0.300 nan 8.230 nan 0.000 0.432 224 A N -0.731 122.040 122.820 -0.081 0.000 1.902 224 A HA -0.257 4.058 4.320 -0.008 0.000 0.217 224 A C 2.458 179.965 177.584 -0.128 0.000 1.181 224 A CA 1.976 53.958 52.037 -0.093 0.000 0.623 224 A CB -0.593 18.400 19.000 -0.011 0.000 0.818 224 A HN 0.504 nan 8.150 nan 0.000 0.443 225 K N -0.289 120.054 120.400 -0.096 0.000 1.985 225 K HA -0.102 4.213 4.320 -0.008 0.000 0.210 225 K C 1.903 178.351 176.600 -0.254 0.000 1.047 225 K CA 1.649 57.847 56.287 -0.148 0.000 0.932 225 K CB -0.375 32.066 32.500 -0.099 0.000 0.716 225 K HN 0.445 nan 8.250 nan 0.000 0.439 226 I N 1.545 121.974 120.570 -0.235 0.000 2.145 226 I HA -0.391 3.774 4.170 -0.008 0.000 0.244 226 I C 2.644 178.567 176.117 -0.324 0.000 1.075 226 I CA 1.687 62.825 61.300 -0.270 0.000 1.332 226 I CB -0.339 37.512 38.000 -0.247 0.000 1.033 226 I HN 0.347 nan 8.210 nan 0.000 0.410 227 K N 1.507 121.638 120.400 -0.449 0.000 2.001 227 K HA -0.234 4.081 4.320 -0.008 0.000 0.214 227 K C 2.167 178.512 176.600 -0.426 0.000 1.050 227 K CA 2.150 58.025 56.287 -0.687 0.000 0.934 227 K CB -0.130 31.973 32.500 -0.662 0.000 0.718 227 K HN 0.386 nan 8.250 nan 0.000 0.443 228 R N -0.473 119.837 120.500 -0.318 0.000 2.280 228 R HA 0.062 4.397 4.340 -0.008 0.000 0.195 228 R C 1.863 178.000 176.300 -0.272 0.000 0.935 228 R CA 0.825 56.775 56.100 -0.250 0.000 1.033 228 R CB 0.016 30.202 30.300 -0.189 0.000 0.964 228 R HN 0.340 nan 8.270 nan 0.000 0.489 229 E N 0.341 120.306 120.200 -0.391 0.000 2.127 229 E HA -0.040 4.305 4.350 -0.008 0.000 0.191 229 E C 0.639 176.905 176.600 -0.557 0.000 0.964 229 E CA 0.625 56.691 56.400 -0.556 0.000 0.832 229 E CB 0.228 29.421 29.700 -0.845 0.000 0.790 229 E HN 0.358 nan 8.360 nan 0.000 0.465 230 Y N -0.619 119.630 120.300 -0.085 0.000 2.535 230 Y HA 0.312 4.859 4.550 -0.005 0.000 0.266 230 Y C 1.443 177.379 175.900 0.060 0.000 1.088 230 Y CA 0.393 58.526 58.100 0.055 0.000 1.285 230 Y CB 0.345 38.874 38.460 0.116 0.000 1.166 230 Y HN 0.208 nan 8.280 nan 0.000 0.525 231 G N 0.933 109.760 108.800 0.044 0.000 2.561 231 G HA2 -0.396 3.559 3.960 -0.008 0.000 0.289 231 G HA3 -0.396 3.559 3.960 -0.008 0.000 0.289 231 G C 1.090 176.112 174.900 0.203 0.000 1.169 231 G CA 1.158 46.259 45.100 0.002 0.000 0.980 231 G HN 0.449 nan 8.290 nan 0.000 0.550 232 T N -0.380 114.284 114.554 0.183 0.000 3.086 232 T HA 0.597 4.942 4.350 -0.008 0.000 0.250 232 T C 1.038 175.892 174.700 0.256 0.000 1.074 232 T CA 0.532 62.773 62.100 0.234 0.000 0.988 232 T CB -0.011 68.950 68.868 0.155 0.000 0.988 232 T HN 0.542 nan 8.240 nan 0.000 0.530 233 L N 1.651 123.056 121.223 0.304 0.000 2.343 233 L HA 0.488 4.823 4.340 -0.008 0.000 0.275 233 L C -2.431 174.682 176.870 0.404 0.000 1.056 233 L CA -2.874 52.168 54.840 0.336 0.000 0.804 233 L CB 1.035 43.290 42.059 0.326 0.000 1.203 233 L HN -0.121 nan 8.230 nan 0.000 0.440 234 P HA 0.038 nan 4.420 nan 0.000 0.266 234 P C -1.143 176.264 177.300 0.177 0.000 1.195 234 P CA 0.221 63.445 63.100 0.206 0.000 0.768 234 P CB 0.266 32.050 31.700 0.139 0.000 0.838 235 F N -0.064 119.848 119.950 -0.064 0.000 2.603 235 F HA 0.852 5.375 4.527 -0.007 0.000 0.317 235 F C -0.710 174.788 175.800 -0.503 0.000 1.066 235 F CA -1.885 55.866 58.000 -0.415 0.000 0.941 235 F CB 0.935 39.542 39.000 -0.655 0.000 1.291 235 F HN 0.288 nan 8.300 nan 0.000 0.472 236 A N 1.591 123.902 122.820 -0.848 0.000 2.304 236 A HA 0.362 4.677 4.320 -0.008 0.000 0.301 236 A C 0.103 177.662 177.584 -0.042 0.000 1.132 236 A CA -0.557 51.137 52.037 -0.571 0.000 0.819 236 A CB 0.164 18.585 19.000 -0.965 0.000 1.094 236 A HN 1.050 nan 8.150 nan 0.000 0.492 237 Y N 1.912 122.210 120.300 -0.003 0.000 2.207 237 Y HA -0.240 4.305 4.550 -0.008 0.000 0.287 237 Y C 2.332 178.309 175.900 0.128 0.000 1.156 237 Y CA 2.536 60.713 58.100 0.130 0.000 1.182 237 Y CB -0.116 38.419 38.460 0.125 0.000 0.979 237 Y HN 0.806 nan 8.280 nan 0.000 0.521 238 R N -0.746 119.838 120.500 0.139 0.000 2.105 238 R HA -0.217 4.118 4.340 -0.008 0.000 0.239 238 R C 1.695 178.143 176.300 0.246 0.000 1.135 238 R CA 1.971 58.163 56.100 0.153 0.000 0.967 238 R CB -0.677 29.731 30.300 0.180 0.000 0.861 238 R HN 0.438 nan 8.270 nan 0.000 0.442 239 W N 0.363 121.707 121.300 0.074 0.000 2.465 239 W HA -0.009 4.647 4.660 -0.006 0.000 0.268 239 W C 1.407 177.969 176.519 0.071 0.000 1.242 239 W CA 0.602 58.000 57.345 0.089 0.000 1.248 239 W CB -0.228 29.292 29.460 0.101 0.000 1.118 239 W HN 0.170 nan 8.180 nan 0.000 0.587 240 L N -0.735 120.608 121.223 0.200 0.000 2.664 240 L HA 0.106 4.441 4.340 -0.008 0.000 0.233 240 L C 2.139 178.970 176.870 -0.066 0.000 1.113 240 L CA 0.080 54.960 54.840 0.067 0.000 0.896 240 L CB -0.527 41.553 42.059 0.034 0.000 1.163 240 L HN -0.147 nan 8.230 nan 0.000 0.497 241 Q N 0.584 120.308 119.800 -0.127 0.000 2.234 241 Q HA -0.169 4.166 4.340 -0.008 0.000 0.206 241 Q C 1.113 177.088 176.000 -0.040 0.000 0.980 241 Q CA 1.211 56.926 55.803 -0.146 0.000 0.869 241 Q CB 0.004 28.678 28.738 -0.106 0.000 0.912 241 Q HN 0.484 nan 8.270 nan 0.000 0.436 242 N N 0.022 118.722 118.700 0.001 0.000 2.280 242 N HA -0.025 4.710 4.740 -0.008 0.000 0.192 242 N C 0.401 175.911 175.510 0.000 0.000 1.109 242 N CA 0.402 53.458 53.050 0.010 0.000 0.855 242 N CB 0.402 38.903 38.487 0.023 0.000 0.974 242 N HN 0.169 nan 8.380 nan 0.000 0.482 243 D N 0.514 120.910 120.400 -0.006 0.000 2.289 243 D HA 0.056 4.691 4.640 -0.008 0.000 0.207 243 D C 0.647 176.939 176.300 -0.014 0.000 0.966 243 D CA 0.635 54.629 54.000 -0.010 0.000 0.868 243 D CB 0.561 41.357 40.800 -0.007 0.000 0.943 243 D HN 0.370 nan 8.370 nan 0.000 0.514 244 M N -1.860 117.732 119.600 -0.014 0.000 2.605 244 M HA 0.372 4.846 4.480 -0.008 0.000 0.281 244 M C -2.997 173.302 176.300 -0.002 0.000 1.166 244 M CA -1.566 53.730 55.300 -0.007 0.000 0.875 244 M CB 2.261 34.859 32.600 -0.003 0.000 1.732 244 M HN -0.415 nan 8.290 nan 0.000 0.504 245 P HA -0.044 nan 4.420 nan 0.000 0.262 245 P C 0.089 177.406 177.300 0.029 0.000 1.182 245 P CA 0.485 63.596 63.100 0.019 0.000 0.761 245 P CB 0.614 32.326 31.700 0.021 0.000 0.795 246 E N 2.934 123.159 120.200 0.043 0.000 2.169 246 E HA -0.244 4.100 4.350 -0.008 0.000 0.202 246 E C 1.946 178.602 176.600 0.094 0.000 1.016 246 E CA 2.053 58.502 56.400 0.081 0.000 0.817 246 E CB -0.640 29.126 29.700 0.112 0.000 0.736 246 E HN 0.686 nan 8.360 nan 0.000 0.462 247 G N 0.342 109.181 108.800 0.064 0.000 2.421 247 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.216 247 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.216 247 G C 1.451 176.382 174.900 0.052 0.000 1.171 247 G CA 0.926 46.059 45.100 0.055 0.000 0.775 247 G HN 0.341 nan 8.290 nan 0.000 0.543 248 Q N -0.631 119.195 119.800 0.043 0.000 2.245 248 Q HA 0.096 4.431 4.340 -0.008 0.000 0.201 248 Q C 2.429 178.456 176.000 0.045 0.000 0.955 248 Q CA 0.486 56.312 55.803 0.038 0.000 0.870 248 Q CB -0.151 28.605 28.738 0.030 0.000 0.945 248 Q HN 0.402 nan 8.270 nan 0.000 0.461 249 L N 1.458 122.712 121.223 0.051 0.000 2.017 249 L HA -0.193 4.142 4.340 -0.008 0.000 0.208 249 L C 1.839 178.773 176.870 0.107 0.000 1.073 249 L CA 1.907 56.779 54.840 0.054 0.000 0.745 249 L CB -0.233 41.837 42.059 0.019 0.000 0.894 249 L HN -0.033 nan 8.230 nan 0.000 0.432 250 K N -0.846 119.647 120.400 0.156 0.000 2.057 250 K HA -0.166 4.149 4.320 -0.008 0.000 0.207 250 K C 2.023 178.671 176.600 0.080 0.000 1.049 250 K CA 1.295 57.673 56.287 0.153 0.000 0.931 250 K CB -0.477 32.091 32.500 0.113 0.000 0.714 250 K HN 0.270 nan 8.250 nan 0.000 0.440 251 L N 1.209 122.467 121.223 0.059 0.000 2.046 251 L HA -0.129 4.206 4.340 -0.008 0.000 0.208 251 L C 2.276 179.166 176.870 0.033 0.000 1.077 251 L CA 1.893 56.757 54.840 0.039 0.000 0.747 251 L CB -1.182 40.897 42.059 0.033 0.000 0.896 251 L HN 0.149 nan 8.230 nan 0.000 0.432 252 A N -0.201 122.638 122.820 0.033 0.000 1.877 252 A HA -0.197 4.118 4.320 -0.008 0.000 0.216 252 A C 2.298 179.887 177.584 0.009 0.000 1.186 252 A CA 1.653 53.703 52.037 0.021 0.000 0.620 252 A CB -0.675 18.338 19.000 0.022 0.000 0.822 252 A HN 0.487 nan 8.150 nan 0.000 0.443 253 L N -0.740 120.479 121.223 -0.006 0.000 2.046 253 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 253 L C 2.541 179.419 176.870 0.013 0.000 1.077 253 L CA 1.247 56.044 54.840 -0.072 0.000 0.747 253 L CB -0.406 41.526 42.059 -0.212 0.000 0.896 253 L HN 0.192 nan 8.230 nan 0.000 0.432 254 K N -0.231 120.196 120.400 0.045 0.000 2.026 254 K HA -0.106 4.209 4.320 -0.008 0.000 0.208 254 K C 2.127 178.751 176.600 0.040 0.000 1.048 254 K CA 1.785 58.106 56.287 0.057 0.000 0.929 254 K CB -1.150 31.375 32.500 0.042 0.000 0.713 254 K HN 0.262 nan 8.250 nan 0.000 0.439 255 T N 2.453 117.023 114.554 0.027 0.000 2.720 255 T HA -0.086 4.259 4.350 -0.008 0.000 0.268 255 T C 2.014 176.725 174.700 0.019 0.000 1.037 255 T CA 1.114 63.225 62.100 0.018 0.000 1.144 255 T CB -0.204 68.671 68.868 0.012 0.000 0.864 255 T HN 0.094 nan 8.240 nan 0.000 0.444 256 L N 0.330 121.568 121.223 0.024 0.000 2.156 256 L HA 0.004 4.339 4.340 -0.008 0.000 0.208 256 L C 2.794 179.690 176.870 0.045 0.000 1.095 256 L CA 1.168 56.027 54.840 0.032 0.000 0.770 256 L CB -0.404 41.681 42.059 0.042 0.000 0.914 256 L HN 0.300 nan 8.230 nan 0.000 0.439 257 E N 0.399 120.637 120.200 0.064 0.000 2.076 257 E HA -0.167 4.178 4.350 -0.008 0.000 0.190 257 E C 2.055 178.678 176.600 0.039 0.000 0.979 257 E CA 0.676 57.123 56.400 0.078 0.000 0.807 257 E CB 0.252 30.029 29.700 0.128 0.000 0.761 257 E HN 0.341 nan 8.360 nan 0.000 0.454 258 K N -0.177 120.241 120.400 0.029 0.000 2.211 258 K HA -0.068 4.247 4.320 -0.008 0.000 0.203 258 K C 1.696 178.299 176.600 0.005 0.000 1.050 258 K CA 0.880 57.175 56.287 0.013 0.000 0.945 258 K CB 0.099 32.605 32.500 0.011 0.000 0.732 258 K HN 0.025 nan 8.250 nan 0.000 0.451 259 A N -0.017 122.806 122.820 0.006 0.000 2.238 259 A HA 0.213 4.528 4.320 -0.008 0.000 0.210 259 A C 1.292 178.871 177.584 -0.009 0.000 1.179 259 A CA 0.738 52.773 52.037 -0.003 0.000 0.827 259 A CB 0.006 19.003 19.000 -0.005 0.000 0.856 259 A HN 0.365 nan 8.150 nan 0.000 0.488 260 G N -1.706 107.092 108.800 -0.004 0.000 2.143 260 G HA2 -0.110 3.845 3.960 -0.008 0.000 0.248 260 G HA3 -0.110 3.845 3.960 -0.008 0.000 0.248 260 G C 1.069 175.944 174.900 -0.042 0.000 0.991 260 G CA 0.903 45.994 45.100 -0.015 0.000 0.689 260 G HN 1.334 nan 8.290 nan 0.000 0.522 261 A N -0.504 122.299 122.820 -0.027 0.000 1.930 261 A HA 0.583 4.898 4.320 -0.008 0.000 0.215 261 A C 1.346 178.883 177.584 -0.079 0.000 1.176 261 A CA 1.627 53.638 52.037 -0.043 0.000 0.632 261 A CB -0.154 18.860 19.000 0.024 0.000 0.819 261 A HN 1.682 nan 8.150 nan 0.000 0.445 262 I N -4.008 116.556 120.570 -0.010 0.000 2.828 262 I HA 0.689 4.854 4.170 -0.008 0.000 0.302 262 I C -1.115 175.016 176.117 0.024 0.000 1.101 262 I CA -1.533 59.762 61.300 -0.009 0.000 1.031 262 I CB 2.083 40.197 38.000 0.190 0.000 1.231 262 I HN 0.211 nan 8.210 nan 0.000 0.427 263 Y N 2.112 122.364 120.300 -0.080 0.000 2.409 263 Y HA 0.909 5.454 4.550 -0.007 0.000 0.339 263 Y C 0.002 175.677 175.900 -0.376 0.000 1.033 263 Y CA -2.257 55.707 58.100 -0.227 0.000 1.094 263 Y CB 0.794 39.051 38.460 -0.340 0.000 1.210 263 Y HN 0.773 nan 8.280 nan 0.000 0.456 264 G N 1.828 110.526 108.800 -0.170 0.000 2.400 264 G HA2 0.405 4.360 3.960 -0.008 0.000 0.301 264 G HA3 0.405 4.360 3.960 -0.008 0.000 0.301 264 G C -1.970 172.583 174.900 -0.580 0.000 1.154 264 G CA -0.589 44.192 45.100 -0.531 0.000 0.852 264 G HN 0.594 nan 8.290 nan 0.000 0.511 265 Y N 2.016 122.026 120.300 -0.483 0.000 2.712 265 Y HA 0.332 4.876 4.550 -0.009 0.000 0.328 265 Y C -1.982 173.729 175.900 -0.315 0.000 0.995 265 Y CA -2.338 55.512 58.100 -0.416 0.000 1.283 265 Y CB 1.554 39.619 38.460 -0.658 0.000 1.092 265 Y HN 0.343 nan 8.280 nan 0.000 0.519 266 P HA 0.015 nan 4.420 nan 0.000 0.270 266 P C -0.174 177.152 177.300 0.043 0.000 1.223 266 P CA -0.205 62.856 63.100 -0.065 0.000 0.785 266 P CB 0.834 32.489 31.700 -0.075 0.000 0.923 267 V N 2.560 122.483 119.914 0.015 0.000 2.788 267 V HA -0.069 4.046 4.120 -0.008 0.000 0.307 267 V C 0.557 176.648 176.094 -0.005 0.000 1.069 267 V CA 0.686 63.022 62.300 0.060 0.000 1.173 267 V CB -0.458 31.428 31.823 0.104 0.000 0.925 267 V HN 0.280 nan 8.190 nan 0.000 0.492 268 L N 5.882 127.062 121.223 -0.071 0.000 2.287 268 L HA 0.558 4.892 4.340 -0.008 0.000 0.287 268 L C -0.004 176.798 176.870 -0.114 0.000 1.022 268 L CA -0.164 54.583 54.840 -0.155 0.000 0.814 268 L CB 1.160 43.018 42.059 -0.336 0.000 1.217 268 L HN 0.596 nan 8.230 nan 0.000 0.420 269 K N 2.761 123.106 120.400 -0.093 0.000 2.259 269 K HA 0.287 4.602 4.320 -0.008 0.000 0.249 269 K C -0.510 176.040 176.600 -0.083 0.000 0.942 269 K CA -0.764 55.480 56.287 -0.072 0.000 0.816 269 K CB 1.844 34.317 32.500 -0.044 0.000 1.155 269 K HN 0.385 nan 8.250 nan 0.000 0.428 270 E N 4.315 124.470 120.200 -0.075 0.000 2.376 270 E HA -0.059 4.286 4.350 -0.008 0.000 0.266 270 E C 0.985 177.551 176.600 -0.055 0.000 1.009 270 E CA 0.236 56.594 56.400 -0.070 0.000 0.902 270 E CB 0.727 30.392 29.700 -0.058 0.000 0.972 270 E HN 0.730 nan 8.360 nan 0.000 0.439 271 I N 4.418 124.955 120.570 -0.054 0.000 2.248 271 I HA -0.290 3.875 4.170 -0.008 0.000 0.248 271 I C 1.415 177.512 176.117 -0.033 0.000 1.107 271 I CA 1.443 62.717 61.300 -0.044 0.000 1.373 271 I CB 0.207 38.180 38.000 -0.044 0.000 1.055 271 I HN 0.370 nan 8.210 nan 0.000 0.418 272 R N 0.870 121.353 120.500 -0.029 0.000 2.609 272 R HA 0.163 4.498 4.340 -0.008 0.000 0.326 272 R C 0.094 176.380 176.300 -0.023 0.000 1.090 272 R CA -0.069 56.018 56.100 -0.022 0.000 1.072 272 R CB 0.074 30.364 30.300 -0.016 0.000 1.330 272 R HN 0.323 nan 8.270 nan 0.000 0.572 273 N N 0.056 118.739 118.700 -0.030 0.000 2.708 273 N HA -0.143 4.592 4.740 -0.008 0.000 0.251 273 N C 0.143 175.630 175.510 -0.038 0.000 1.123 273 N CA 1.346 54.376 53.050 -0.032 0.000 0.739 273 N CB -1.094 37.378 38.487 -0.024 0.000 1.113 273 N HN 0.490 nan 8.380 nan 0.000 0.561 274 G N 0.400 109.176 108.800 -0.039 0.000 2.442 274 G HA2 0.384 4.339 3.960 -0.008 0.000 0.249 274 G HA3 0.384 4.339 3.960 -0.008 0.000 0.249 274 G C 0.781 175.630 174.900 -0.085 0.000 1.263 274 G CA -0.434 44.638 45.100 -0.048 0.000 0.846 274 G HN 0.197 nan 8.290 nan 0.000 0.555 275 I N 1.078 121.562 120.570 -0.143 0.000 2.815 275 I HA -0.006 4.159 4.170 -0.008 0.000 0.291 275 I C 0.557 176.545 176.117 -0.215 0.000 1.209 275 I CA 0.151 61.298 61.300 -0.255 0.000 1.431 275 I CB 0.870 38.545 38.000 -0.541 0.000 1.351 275 I HN -0.015 nan 8.210 nan 0.000 0.585 276 V N 5.359 125.171 119.914 -0.171 0.000 2.604 276 V HA 0.747 4.862 4.120 -0.008 0.000 0.305 276 V C 0.162 176.212 176.094 -0.073 0.000 1.043 276 V CA -0.755 61.503 62.300 -0.069 0.000 0.888 276 V CB 1.744 33.587 31.823 0.032 0.000 0.995 276 V HN 0.922 nan 8.190 nan 0.000 0.429 277 A N 4.068 126.854 122.820 -0.058 0.000 2.374 277 A HA 0.903 5.218 4.320 -0.008 0.000 0.317 277 A C -0.792 176.728 177.584 -0.108 0.000 1.094 277 A CA -0.578 51.422 52.037 -0.061 0.000 0.765 277 A CB 1.882 20.862 19.000 -0.033 0.000 1.268 277 A HN 0.798 nan 8.150 nan 0.000 0.438 278 Q N 1.378 121.009 119.800 -0.283 0.000 2.340 278 Q HA 0.674 5.008 4.340 -0.008 0.000 0.276 278 Q C -2.289 173.388 176.000 -0.540 0.000 1.048 278 Q CA -0.386 55.114 55.803 -0.505 0.000 0.832 278 Q CB 1.684 29.875 28.738 -0.912 0.000 1.373 278 Q HN 0.626 nan 8.270 nan 0.000 0.409 279 F N 0.964 120.722 119.950 -0.321 0.000 2.588 279 F HA 0.563 5.085 4.527 -0.008 0.000 0.310 279 F C -0.404 175.244 175.800 -0.253 0.000 1.082 279 F CA -0.534 57.320 58.000 -0.244 0.000 0.929 279 F CB 2.527 41.414 39.000 -0.188 0.000 1.254 279 F HN 0.617 nan 8.300 nan 0.000 0.455 280 E N 1.535 121.681 120.200 -0.090 0.000 2.375 280 E HA 0.382 4.727 4.350 -0.008 0.000 0.280 280 E C -1.997 174.505 176.600 -0.163 0.000 0.972 280 E CA -0.676 55.670 56.400 -0.089 0.000 0.782 280 E CB 1.693 31.365 29.700 -0.046 0.000 1.229 280 E HN 0.631 nan 8.360 nan 0.000 0.439 281 H N 0.681 119.788 119.070 0.061 0.000 2.980 281 H HA 0.420 4.971 4.556 -0.009 0.000 0.367 281 H C -1.024 174.332 175.328 0.047 0.000 1.206 281 H CA -0.454 55.629 56.048 0.058 0.000 1.126 281 H CB 2.347 32.139 29.762 0.051 0.000 1.838 281 H HN 0.405 nan 8.280 nan 0.000 0.552 282 T N 3.238 117.916 114.554 0.206 0.000 2.824 282 T HA 0.573 4.918 4.350 -0.008 0.000 0.280 282 T C 0.465 175.226 174.700 0.101 0.000 0.995 282 T CA -0.622 61.551 62.100 0.121 0.000 1.009 282 T CB 0.507 69.438 68.868 0.105 0.000 0.955 282 T HN 0.465 nan 8.240 nan 0.000 0.452 283 I N -0.107 120.527 120.570 0.107 0.000 2.785 283 I HA 0.735 4.900 4.170 -0.008 0.000 0.302 283 I C -1.208 174.976 176.117 0.112 0.000 1.069 283 I CA -1.414 59.940 61.300 0.090 0.000 1.045 283 I CB 1.870 39.923 38.000 0.089 0.000 1.236 283 I HN 0.488 nan 8.210 nan 0.000 0.429 284 I N 4.396 125.016 120.570 0.083 0.000 2.406 284 I HA 0.378 4.543 4.170 -0.008 0.000 0.290 284 I C -0.401 175.770 176.117 0.090 0.000 0.999 284 I CA -1.139 60.215 61.300 0.089 0.000 1.124 284 I CB 1.967 39.998 38.000 0.052 0.000 1.289 284 I HN 0.339 nan 8.210 nan 0.000 0.441 285 V N 6.310 126.299 119.914 0.124 0.000 2.508 285 V HA 0.181 4.296 4.120 -0.008 0.000 0.281 285 V C 0.410 176.545 176.094 0.068 0.000 1.041 285 V CA -0.227 62.134 62.300 0.102 0.000 1.016 285 V CB 0.614 32.523 31.823 0.144 0.000 0.984 285 V HN 0.627 nan 8.190 nan 0.000 0.478 286 E N 3.239 123.465 120.200 0.045 0.000 2.285 286 E HA 0.421 4.765 4.350 -0.008 0.000 0.254 286 E C 0.780 177.396 176.600 0.026 0.000 1.011 286 E CA -0.851 55.567 56.400 0.031 0.000 0.873 286 E CB 1.162 30.873 29.700 0.019 0.000 1.229 286 E HN 0.407 nan 8.360 nan 0.000 0.422 287 K N 0.333 120.744 120.400 0.018 0.000 2.032 287 K HA -0.111 4.204 4.320 -0.008 0.000 0.209 287 K C 0.697 177.303 176.600 0.009 0.000 1.048 287 K CA 1.518 57.813 56.287 0.014 0.000 0.927 287 K CB 0.158 32.664 32.500 0.010 0.000 0.712 287 K HN 0.370 nan 8.250 nan 0.000 0.441 288 D N -0.673 119.732 120.400 0.007 0.000 2.433 288 D HA 0.047 4.682 4.640 -0.008 0.000 0.211 288 D C 0.390 176.692 176.300 0.003 0.000 1.114 288 D CA 0.227 54.229 54.000 0.004 0.000 0.837 288 D CB 0.988 41.789 40.800 0.002 0.000 0.984 288 D HN 0.160 nan 8.370 nan 0.000 0.505 289 S N -0.433 115.270 115.700 0.006 0.000 2.800 289 S HA 0.597 5.062 4.470 -0.008 0.000 0.293 289 S C -0.855 173.752 174.600 0.011 0.000 1.209 289 S CA -0.762 57.440 58.200 0.004 0.000 0.884 289 S CB 2.010 65.210 63.200 -0.000 0.000 1.244 289 S HN -0.046 nan 8.310 nan 0.000 0.540 290 V N -1.451 118.468 119.914 0.008 0.000 3.007 290 V HA 0.780 4.895 4.120 -0.008 0.000 0.311 290 V C -1.085 175.011 176.094 0.004 0.000 1.120 290 V CA -1.059 61.251 62.300 0.016 0.000 0.980 290 V CB 1.251 33.087 31.823 0.023 0.000 1.033 290 V HN 0.944 nan 8.190 nan 0.000 0.429 291 I N 2.620 123.195 120.570 0.008 0.000 2.336 291 I HA 0.475 4.640 4.170 -0.008 0.000 0.292 291 I C -0.415 175.693 176.117 -0.016 0.000 0.991 291 I CA -0.894 60.401 61.300 -0.008 0.000 1.227 291 I CB 1.933 39.931 38.000 -0.002 0.000 1.366 291 I HN 0.474 nan 8.210 nan 0.000 0.466 292 V N 5.214 125.095 119.914 -0.054 0.000 2.334 292 V HA 0.060 4.175 4.120 -0.008 0.000 0.267 292 V C 1.305 177.348 176.094 -0.084 0.000 1.040 292 V CA -0.245 61.995 62.300 -0.100 0.000 0.866 292 V CB 0.705 32.387 31.823 -0.235 0.000 1.019 292 V HN 0.963 nan 8.190 nan 0.000 0.468 293 T N 0.269 114.807 114.554 -0.027 0.000 2.995 293 T HA -0.135 4.210 4.350 -0.008 0.000 0.269 293 T C 1.300 176.006 174.700 0.010 0.000 1.091 293 T CA 1.423 63.523 62.100 -0.001 0.000 1.128 293 T CB -0.250 68.636 68.868 0.029 0.000 0.891 293 T HN 0.711 nan 8.240 nan 0.000 0.492 294 T N -1.400 113.168 114.554 0.022 0.000 3.176 294 T HA 0.350 4.695 4.350 -0.008 0.000 0.263 294 T C 0.327 175.070 174.700 0.072 0.000 1.021 294 T CA -0.635 61.525 62.100 0.100 0.000 0.905 294 T CB 0.138 69.153 68.868 0.246 0.000 1.057 294 T HN 0.622 nan 8.240 nan 0.000 0.558 295 E N 0.000 120.126 120.200 -0.123 0.000 2.725 295 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 295 E CA 0.000 56.305 56.400 -0.159 0.000 0.976 295 E CB 0.000 29.533 29.700 -0.278 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440