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 1xgm_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 0.000 176.177 176.300 -0.206 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 D N 2.525 122.699 120.400 -0.377 0.000 2.346 2 D HA 0.092 4.732 4.640 0.001 0.000 0.267 2 D C 1.055 177.127 176.300 -0.380 0.000 1.320 2 D CA 0.492 54.288 54.000 -0.340 0.000 0.951 2 D CB 0.749 41.366 40.800 -0.306 0.000 1.079 2 D HN 0.611 nan 8.370 nan 0.000 0.509 3 T N -0.117 114.314 114.554 -0.205 0.000 2.897 3 T HA -0.219 4.132 4.350 0.001 0.000 0.271 3 T C 1.348 175.971 174.700 -0.128 0.000 1.084 3 T CA 0.828 62.846 62.100 -0.137 0.000 1.123 3 T CB -0.008 68.822 68.868 -0.063 0.000 0.865 3 T HN 0.455 nan 8.240 nan 0.000 0.496 4 E N 1.842 121.959 120.200 -0.138 0.000 2.150 4 E HA -0.137 4.213 4.350 0.001 0.000 0.193 4 E C 2.031 178.561 176.600 -0.117 0.000 0.985 4 E CA 0.884 57.221 56.400 -0.104 0.000 0.814 4 E CB -0.322 29.324 29.700 -0.089 0.000 0.752 4 E HN 0.557 nan 8.360 nan 0.000 0.466 5 K N 0.813 121.091 120.400 -0.203 0.000 2.057 5 K HA 0.014 4.335 4.320 0.001 0.000 0.206 5 K C 2.455 179.016 176.600 -0.066 0.000 1.050 5 K CA 0.862 57.046 56.287 -0.171 0.000 0.935 5 K CB -0.181 32.120 32.500 -0.330 0.000 0.715 5 K HN 0.093 nan 8.250 nan 0.000 0.439 6 L N 0.647 121.818 121.223 -0.087 0.000 2.131 6 L HA -0.182 4.158 4.340 0.001 0.000 0.210 6 L C 2.540 179.422 176.870 0.020 0.000 1.092 6 L CA 0.762 55.633 54.840 0.052 0.000 0.759 6 L CB -0.279 41.820 42.059 0.067 0.000 0.903 6 L HN 0.251 nan 8.230 nan 0.000 0.435 7 M N -0.752 118.836 119.600 -0.021 0.000 2.123 7 M HA -0.158 4.323 4.480 0.001 0.000 0.263 7 M C 2.288 178.578 176.300 -0.017 0.000 1.069 7 M CA 1.618 56.907 55.300 -0.020 0.000 1.133 7 M CB -0.796 31.785 32.600 -0.032 0.000 1.356 7 M HN -0.009 nan 8.290 nan 0.000 0.415 8 K N 0.739 121.125 120.400 -0.023 0.000 2.026 8 K HA -0.001 4.320 4.320 0.001 0.000 0.208 8 K C 2.081 178.677 176.600 -0.008 0.000 1.048 8 K CA 1.711 57.986 56.287 -0.020 0.000 0.929 8 K CB -0.985 31.499 32.500 -0.028 0.000 0.713 8 K HN 0.322 nan 8.250 nan 0.000 0.439 9 A N 0.342 123.170 122.820 0.014 0.000 1.883 9 A HA -0.125 4.196 4.320 0.001 0.000 0.217 9 A C 2.455 180.050 177.584 0.020 0.000 1.186 9 A CA 2.251 54.306 52.037 0.029 0.000 0.624 9 A CB -1.451 17.598 19.000 0.080 0.000 0.822 9 A HN 0.386 nan 8.150 nan 0.000 0.444 10 G N -0.704 108.108 108.800 0.019 0.000 2.476 10 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 10 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 10 G C 1.504 176.395 174.900 -0.015 0.000 1.164 10 G CA 1.267 46.367 45.100 0.001 0.000 0.768 10 G HN 0.685 nan 8.290 nan 0.000 0.560 11 E N -0.052 120.138 120.200 -0.017 0.000 2.077 11 E HA -0.084 4.266 4.350 0.001 0.000 0.193 11 E C 2.552 179.141 176.600 -0.018 0.000 0.989 11 E CA 0.701 57.089 56.400 -0.021 0.000 0.800 11 E CB -0.154 29.534 29.700 -0.021 0.000 0.746 11 E HN 0.560 nan 8.360 nan 0.000 0.452 12 I N 0.868 121.428 120.570 -0.017 0.000 2.133 12 I HA -0.245 3.926 4.170 0.001 0.000 0.238 12 I C 2.659 178.766 176.117 -0.017 0.000 1.074 12 I CA 0.977 62.265 61.300 -0.020 0.000 1.342 12 I CB -0.615 37.369 38.000 -0.026 0.000 1.053 12 I HN 0.152 nan 8.210 nan 0.000 0.404 13 A N 0.949 123.762 122.820 -0.012 0.000 1.997 13 A HA -0.308 4.013 4.320 0.001 0.000 0.221 13 A C 2.404 179.989 177.584 0.001 0.000 1.172 13 A CA 2.267 54.301 52.037 -0.005 0.000 0.645 13 A CB -0.683 18.324 19.000 0.012 0.000 0.813 13 A HN 0.452 nan 8.150 nan 0.000 0.454 14 K N -0.123 120.273 120.400 -0.007 0.000 1.984 14 K HA -0.179 4.142 4.320 0.001 0.000 0.209 14 K C 2.025 178.628 176.600 0.004 0.000 1.046 14 K CA 1.643 57.927 56.287 -0.005 0.000 0.934 14 K CB -0.265 32.222 32.500 -0.022 0.000 0.717 14 K HN 0.484 nan 8.250 nan 0.000 0.438 15 K N 0.480 120.878 120.400 -0.003 0.000 1.987 15 K HA -0.164 4.157 4.320 0.001 0.000 0.216 15 K C 2.133 178.733 176.600 -0.000 0.000 1.051 15 K CA 2.009 58.294 56.287 -0.002 0.000 0.942 15 K CB -0.520 31.975 32.500 -0.009 0.000 0.722 15 K HN 0.002 nan 8.250 nan 0.000 0.444 16 V N 1.673 121.583 119.914 -0.006 0.000 2.278 16 V HA -0.328 3.793 4.120 0.001 0.000 0.251 16 V C 2.545 178.641 176.094 0.003 0.000 1.062 16 V CA 2.242 64.537 62.300 -0.008 0.000 1.038 16 V CB -0.706 31.107 31.823 -0.018 0.000 0.646 16 V HN 0.379 nan 8.190 nan 0.000 0.447 17 R N -0.016 120.491 120.500 0.012 0.000 2.097 17 R HA -0.221 4.120 4.340 0.001 0.000 0.236 17 R C 2.396 178.714 176.300 0.030 0.000 1.135 17 R CA 2.094 58.210 56.100 0.028 0.000 0.934 17 R CB -0.356 29.974 30.300 0.049 0.000 0.846 17 R HN 0.501 nan 8.270 nan 0.000 0.431 18 E N 0.887 121.104 120.200 0.030 0.000 2.065 18 E HA -0.263 4.088 4.350 0.001 0.000 0.201 18 E C 1.932 178.545 176.600 0.021 0.000 1.016 18 E CA 1.633 58.051 56.400 0.029 0.000 0.818 18 E CB -0.300 29.414 29.700 0.024 0.000 0.749 18 E HN 0.368 nan 8.360 nan 0.000 0.453 19 K N 0.193 120.600 120.400 0.013 0.000 2.032 19 K HA -0.130 4.191 4.320 0.001 0.000 0.209 19 K C 2.110 178.716 176.600 0.010 0.000 1.048 19 K CA 1.384 57.676 56.287 0.008 0.000 0.927 19 K CB -0.214 32.287 32.500 0.002 0.000 0.712 19 K HN 0.134 nan 8.250 nan 0.000 0.441 20 A N 0.898 123.724 122.820 0.011 0.000 1.917 20 A HA -0.212 4.109 4.320 0.001 0.000 0.219 20 A C 2.016 179.609 177.584 0.015 0.000 1.182 20 A CA 1.731 53.775 52.037 0.012 0.000 0.633 20 A CB -0.647 18.361 19.000 0.014 0.000 0.819 20 A HN 0.268 nan 8.150 nan 0.000 0.448 21 I N 0.071 120.653 120.570 0.020 0.000 2.264 21 I HA -0.290 3.881 4.170 0.001 0.000 0.248 21 I C 2.411 178.537 176.117 0.016 0.000 1.111 21 I CA 1.749 63.062 61.300 0.021 0.000 1.382 21 I CB -0.182 37.837 38.000 0.032 0.000 1.060 21 I HN 0.286 nan 8.210 nan 0.000 0.418 22 K N 0.238 120.646 120.400 0.014 0.000 2.031 22 K HA -0.030 4.290 4.320 0.001 0.000 0.205 22 K C 2.005 178.610 176.600 0.008 0.000 1.049 22 K CA 1.203 57.496 56.287 0.010 0.000 0.939 22 K CB -0.402 32.103 32.500 0.009 0.000 0.717 22 K HN 0.305 nan 8.250 nan 0.000 0.438 23 L N 1.119 122.347 121.223 0.008 0.000 2.450 23 L HA -0.054 4.287 4.340 0.001 0.000 0.224 23 L C 1.397 178.271 176.870 0.008 0.000 1.149 23 L CA 0.050 54.894 54.840 0.007 0.000 0.816 23 L CB -0.697 41.365 42.059 0.006 0.000 0.932 23 L HN 0.048 nan 8.230 nan 0.000 0.449 24 A N 2.225 125.050 122.820 0.009 0.000 3.048 24 A HA 0.202 4.523 4.320 0.001 0.000 0.264 24 A C 0.550 178.136 177.584 0.003 0.000 1.796 24 A CA -0.274 51.768 52.037 0.008 0.000 1.445 24 A CB -0.851 18.154 19.000 0.009 0.000 1.074 24 A HN 0.453 nan 8.150 nan 0.000 0.621 25 R N 0.230 120.732 120.500 0.003 0.000 2.711 25 R HA 0.647 4.988 4.340 0.001 0.000 0.284 25 R C -3.200 173.100 176.300 0.000 0.000 0.968 25 R CA -2.285 53.815 56.100 -0.000 0.000 0.924 25 R CB 0.440 30.740 30.300 0.000 0.000 1.162 25 R HN 0.053 nan 8.270 nan 0.000 0.465 26 P HA -0.108 nan 4.420 nan 0.000 0.266 26 P C 0.718 178.020 177.300 0.003 0.000 1.180 26 P CA 1.766 64.865 63.100 -0.002 0.000 0.765 26 P CB 0.358 32.054 31.700 -0.005 0.000 0.806 27 G N 1.124 109.928 108.800 0.006 0.000 2.228 27 G HA2 -0.309 3.651 3.960 0.001 0.000 0.270 27 G HA3 -0.309 3.651 3.960 0.001 0.000 0.270 27 G C 0.376 175.282 174.900 0.010 0.000 0.976 27 G CA 0.024 45.129 45.100 0.008 0.000 0.636 27 G HN 0.537 nan 8.290 nan 0.000 0.542 28 M N 1.179 120.785 119.600 0.010 0.000 2.268 28 M HA 0.329 4.809 4.480 0.001 0.000 0.349 28 M C 0.669 176.979 176.300 0.017 0.000 1.485 28 M CA -0.546 54.761 55.300 0.011 0.000 1.094 28 M CB 0.247 32.854 32.600 0.011 0.000 1.843 28 M HN 0.261 nan 8.290 nan 0.000 0.460 29 L N 6.312 127.543 121.223 0.013 0.000 2.418 29 L HA 0.002 4.343 4.340 0.001 0.000 0.274 29 L C 1.215 178.097 176.870 0.020 0.000 1.135 29 L CA -0.248 54.601 54.840 0.015 0.000 0.870 29 L CB 0.494 42.555 42.059 0.002 0.000 1.154 29 L HN 0.830 nan 8.230 nan 0.000 0.462 30 L N 4.251 125.497 121.223 0.038 0.000 2.089 30 L HA -0.293 4.048 4.340 0.001 0.000 0.213 30 L C 2.063 178.947 176.870 0.023 0.000 1.079 30 L CA 0.955 55.824 54.840 0.049 0.000 0.758 30 L CB -0.375 41.743 42.059 0.098 0.000 0.891 30 L HN 0.676 nan 8.230 nan 0.000 0.433 31 L N -0.014 121.210 121.223 0.002 0.000 2.046 31 L HA -0.199 4.141 4.340 0.001 0.000 0.208 31 L C 2.375 179.242 176.870 -0.005 0.000 1.077 31 L CA 1.741 56.571 54.840 -0.017 0.000 0.747 31 L CB -0.722 41.301 42.059 -0.059 0.000 0.896 31 L HN 0.241 nan 8.230 nan 0.000 0.432 32 E N -0.760 119.437 120.200 -0.004 0.000 2.038 32 E HA -0.275 4.076 4.350 0.001 0.000 0.195 32 E C 2.102 178.704 176.600 0.003 0.000 1.000 32 E CA 1.376 57.774 56.400 -0.002 0.000 0.803 32 E CB -0.376 29.323 29.700 -0.002 0.000 0.750 32 E HN 0.330 nan 8.360 nan 0.000 0.448 33 L N 1.352 122.581 121.223 0.009 0.000 1.965 33 L HA -0.304 4.037 4.340 0.001 0.000 0.226 33 L C 2.325 179.204 176.870 0.015 0.000 1.083 33 L CA 2.470 57.318 54.840 0.013 0.000 0.790 33 L CB -1.143 40.929 42.059 0.021 0.000 0.898 33 L HN 0.118 nan 8.230 nan 0.000 0.439 34 A N -1.067 121.766 122.820 0.022 0.000 1.884 34 A HA -0.271 4.050 4.320 0.001 0.000 0.219 34 A C 2.086 179.688 177.584 0.029 0.000 1.197 34 A CA 2.069 54.126 52.037 0.033 0.000 0.637 34 A CB -0.782 18.246 19.000 0.047 0.000 0.827 34 A HN 0.637 nan 8.150 nan 0.000 0.450 35 E N 0.376 120.589 120.200 0.022 0.000 2.070 35 E HA -0.173 4.178 4.350 0.001 0.000 0.197 35 E C 2.428 179.021 176.600 -0.012 0.000 1.004 35 E CA 1.585 57.989 56.400 0.006 0.000 0.805 35 E CB -0.664 29.037 29.700 0.000 0.000 0.744 35 E HN 0.674 nan 8.360 nan 0.000 0.451 36 S N 1.611 117.307 115.700 -0.008 0.000 2.365 36 S HA -0.177 4.294 4.470 0.001 0.000 0.221 36 S C 2.159 176.747 174.600 -0.020 0.000 1.037 36 S CA 1.339 59.530 58.200 -0.014 0.000 1.060 36 S CB -0.382 62.813 63.200 -0.007 0.000 0.974 36 S HN 0.170 nan 8.310 nan 0.000 0.427 37 I N 2.372 122.934 120.570 -0.013 0.000 2.113 37 I HA -0.221 3.949 4.170 0.001 0.000 0.242 37 I C 2.536 178.632 176.117 -0.035 0.000 1.064 37 I CA 1.642 62.930 61.300 -0.019 0.000 1.320 37 I CB -1.666 36.328 38.000 -0.010 0.000 1.028 37 I HN 0.426 nan 8.210 nan 0.000 0.406 38 E N 0.932 121.112 120.200 -0.034 0.000 2.077 38 E HA -0.235 4.116 4.350 0.001 0.000 0.193 38 E C 2.125 178.671 176.600 -0.091 0.000 0.989 38 E CA 1.227 57.587 56.400 -0.067 0.000 0.800 38 E CB -0.157 29.501 29.700 -0.070 0.000 0.746 38 E HN 0.392 nan 8.360 nan 0.000 0.452 39 K N 0.566 120.921 120.400 -0.074 0.000 2.155 39 K HA -0.018 4.302 4.320 0.001 0.000 0.203 39 K C 1.910 178.475 176.600 -0.060 0.000 1.052 39 K CA 0.665 56.907 56.287 -0.074 0.000 0.948 39 K CB -0.166 32.298 32.500 -0.059 0.000 0.728 39 K HN 0.090 nan 8.250 nan 0.000 0.448 40 M N 0.186 119.757 119.600 -0.048 0.000 2.059 40 M HA -0.146 4.334 4.480 0.001 0.000 0.259 40 M C 1.736 178.007 176.300 -0.048 0.000 1.072 40 M CA 1.675 56.951 55.300 -0.040 0.000 1.117 40 M CB -0.163 32.419 32.600 -0.031 0.000 1.320 40 M HN 0.068 nan 8.290 nan 0.000 0.408 41 I N 0.265 120.803 120.570 -0.054 0.000 2.181 41 I HA -0.428 3.743 4.170 0.001 0.000 0.247 41 I C 2.554 178.630 176.117 -0.070 0.000 1.081 41 I CA 1.486 62.750 61.300 -0.061 0.000 1.340 41 I CB -0.586 37.369 38.000 -0.075 0.000 1.036 41 I HN 0.474 nan 8.210 nan 0.000 0.417 42 M N 0.438 119.990 119.600 -0.080 0.000 2.200 42 M HA -0.237 4.243 4.480 0.001 0.000 0.261 42 M C 2.377 178.638 176.300 -0.065 0.000 1.074 42 M CA 2.203 57.453 55.300 -0.084 0.000 1.098 42 M CB -1.284 31.259 32.600 -0.096 0.000 1.268 42 M HN 0.361 nan 8.290 nan 0.000 0.432 43 E N 0.361 120.528 120.200 -0.056 0.000 2.267 43 E HA -0.190 4.161 4.350 0.001 0.000 0.197 43 E C 1.938 178.514 176.600 -0.040 0.000 0.998 43 E CA 1.080 57.454 56.400 -0.044 0.000 0.830 43 E CB -0.654 29.023 29.700 -0.038 0.000 0.751 43 E HN 0.492 nan 8.360 nan 0.000 0.491 44 L N -0.122 121.076 121.223 -0.042 0.000 2.376 44 L HA 0.061 4.402 4.340 0.001 0.000 0.219 44 L C 1.513 178.359 176.870 -0.040 0.000 1.133 44 L CA 0.904 55.721 54.840 -0.037 0.000 0.816 44 L CB 0.108 42.145 42.059 -0.036 0.000 0.933 44 L HN 0.562 nan 8.230 nan 0.000 0.449 45 G N -1.386 107.385 108.800 -0.048 0.000 2.273 45 G HA2 -0.080 3.881 3.960 0.001 0.000 0.162 45 G HA3 -0.080 3.881 3.960 0.001 0.000 0.162 45 G C 0.205 175.066 174.900 -0.067 0.000 1.006 45 G CA -0.444 44.627 45.100 -0.049 0.000 0.704 45 G HN 0.512 nan 8.290 nan 0.000 0.487 46 G N -0.465 108.286 108.800 -0.082 0.000 2.695 46 G HA2 0.615 4.576 3.960 0.001 0.000 0.290 46 G HA3 0.615 4.576 3.960 0.001 0.000 0.290 46 G C -0.950 173.866 174.900 -0.140 0.000 1.410 46 G CA -0.748 44.278 45.100 -0.124 0.000 0.844 46 G HN 0.235 nan 8.290 nan 0.000 0.478 47 K N 0.469 120.736 120.400 -0.221 0.000 2.098 47 K HA 0.419 4.739 4.320 0.001 0.000 0.258 47 K C -2.564 174.014 176.600 -0.037 0.000 0.973 47 K CA -1.430 54.767 56.287 -0.151 0.000 0.898 47 K CB 2.131 34.555 32.500 -0.128 0.000 1.057 47 K HN 0.156 nan 8.250 nan 0.000 0.447 48 P HA 0.042 nan 4.420 nan 0.000 0.274 48 P C -0.202 177.266 177.300 0.280 0.000 1.231 48 P CA 0.060 63.197 63.100 0.061 0.000 0.790 48 P CB 0.811 32.521 31.700 0.018 0.000 0.951 49 A N 2.716 125.644 122.820 0.180 0.000 2.021 49 A HA 0.257 4.578 4.320 0.001 0.000 0.216 49 A C 0.316 178.144 177.584 0.405 0.000 1.163 49 A CA 1.152 53.365 52.037 0.292 0.000 0.676 49 A CB -0.781 18.425 19.000 0.343 0.000 0.818 49 A HN 0.619 nan 8.150 nan 0.000 0.453 50 F N -4.200 115.876 119.950 0.210 0.000 2.746 50 F HA 0.569 5.097 4.527 0.001 0.000 0.311 50 F C -3.334 172.595 175.800 0.215 0.000 1.135 50 F CA -2.816 55.270 58.000 0.143 0.000 0.954 50 F CB 0.496 39.501 39.000 0.008 0.000 1.276 50 F HN -0.223 nan 8.300 nan 0.000 0.440 51 P HA 0.032 nan 4.420 nan 0.000 0.264 51 P C 0.025 177.397 177.300 0.120 0.000 1.193 51 P CA 0.123 63.361 63.100 0.231 0.000 0.763 51 P CB 1.293 32.914 31.700 -0.131 0.000 0.810 52 V N 4.629 124.586 119.914 0.070 0.000 2.814 52 V HA -0.115 4.006 4.120 0.001 0.000 0.307 52 V C 1.144 177.304 176.094 0.109 0.000 1.089 52 V CA 0.741 63.062 62.300 0.035 0.000 1.212 52 V CB -0.503 31.335 31.823 0.025 0.000 0.912 52 V HN 0.586 nan 8.190 nan 0.000 0.497 53 N N 4.567 123.370 118.700 0.171 0.000 2.417 53 N HA 0.501 5.242 4.740 0.001 0.000 0.274 53 N C -1.212 174.376 175.510 0.130 0.000 0.987 53 N CA -0.595 52.554 53.050 0.165 0.000 0.912 53 N CB 1.702 40.336 38.487 0.246 0.000 1.177 53 N HN 0.437 nan 8.380 nan 0.000 0.490 54 L N 2.313 123.605 121.223 0.117 0.000 2.353 54 L HA 0.354 4.695 4.340 0.001 0.000 0.270 54 L C -0.519 176.502 176.870 0.251 0.000 1.003 54 L CA -0.393 54.530 54.840 0.139 0.000 0.862 54 L CB 1.333 43.458 42.059 0.111 0.000 1.221 54 L HN 0.363 nan 8.230 nan 0.000 0.430 55 S N 4.276 120.097 115.700 0.202 0.000 2.478 55 S HA 0.624 5.095 4.470 0.001 0.000 0.312 55 S C -0.344 174.337 174.600 0.135 0.000 1.094 55 S CA -0.608 57.719 58.200 0.213 0.000 1.081 55 S CB 1.912 65.220 63.200 0.181 0.000 1.007 55 S HN 0.247 nan 8.310 nan 0.000 0.475 56 I N 3.838 124.473 120.570 0.109 0.000 2.321 56 I HA 0.343 4.514 4.170 0.001 0.000 0.291 56 I C 0.619 176.776 176.117 0.066 0.000 0.998 56 I CA -0.131 61.219 61.300 0.083 0.000 1.227 56 I CB 0.266 38.307 38.000 0.069 0.000 1.368 56 I HN 0.651 nan 8.210 nan 0.000 0.466 57 N N 4.602 123.365 118.700 0.104 0.000 1.170 57 N HA -0.308 4.433 4.740 0.001 0.000 0.121 57 N C 1.384 176.908 175.510 0.023 0.000 0.786 57 N CA 1.651 54.754 53.050 0.089 0.000 0.876 57 N CB -0.637 37.910 38.487 0.099 0.000 1.094 57 N HN 0.738 nan 8.380 nan 0.000 0.586 58 E N 1.533 121.736 120.200 0.005 0.000 2.394 58 E HA -0.188 4.162 4.350 0.001 0.000 0.202 58 E C 0.364 176.955 176.600 -0.014 0.000 1.029 58 E CA 1.052 57.444 56.400 -0.014 0.000 0.855 58 E CB -0.351 29.338 29.700 -0.018 0.000 0.770 58 E HN 0.584 nan 8.360 nan 0.000 0.527 59 I N 2.227 122.793 120.570 -0.007 0.000 2.329 59 I HA 0.061 4.232 4.170 0.001 0.000 0.295 59 I C 1.544 177.688 176.117 0.045 0.000 1.109 59 I CA 0.070 61.366 61.300 -0.006 0.000 1.297 59 I CB 0.283 38.263 38.000 -0.033 0.000 1.433 59 I HN 0.032 nan 8.210 nan 0.000 0.509 60 A N 6.124 128.968 122.820 0.039 0.000 1.851 60 A HA 0.210 4.531 4.320 0.001 0.000 0.216 60 A C 1.118 178.817 177.584 0.191 0.000 1.195 60 A CA 1.811 53.911 52.037 0.105 0.000 0.622 60 A CB 0.022 19.012 19.000 -0.017 0.000 0.831 60 A HN 0.812 nan 8.150 nan 0.000 0.444 61 A N -5.466 117.429 122.820 0.125 0.000 2.457 61 A HA 0.544 4.865 4.320 0.001 0.000 0.305 61 A C 0.211 177.921 177.584 0.211 0.000 1.110 61 A CA 0.290 52.436 52.037 0.181 0.000 0.616 61 A CB -0.463 18.673 19.000 0.226 0.000 1.371 61 A HN 0.864 nan 8.150 nan 0.000 0.525 62 H N -2.357 116.772 119.070 0.099 0.000 2.969 62 H HA -0.197 4.360 4.556 0.001 0.000 0.269 62 H C -0.809 174.591 175.328 0.119 0.000 1.230 62 H CA 1.204 57.283 56.048 0.052 0.000 1.123 62 H CB -1.173 28.593 29.762 0.007 0.000 1.289 62 H HN 0.648 nan 8.280 nan 0.000 0.364 63 Y N 0.562 120.936 120.300 0.123 0.000 2.341 63 Y HA 0.473 5.024 4.550 0.001 0.000 0.338 63 Y C -0.232 175.724 175.900 0.092 0.000 0.965 63 Y CA -0.348 57.800 58.100 0.081 0.000 1.108 63 Y CB 1.949 40.457 38.460 0.080 0.000 1.180 63 Y HN 0.113 nan 8.280 nan 0.000 0.458 64 T N 7.774 121.882 114.554 -0.743 0.000 2.916 64 T HA 0.454 4.805 4.350 0.001 0.000 0.305 64 T C -2.826 171.538 174.700 -0.559 0.000 1.119 64 T CA -1.863 59.938 62.100 -0.498 0.000 1.008 64 T CB 1.828 70.579 68.868 -0.194 0.000 1.129 64 T HN 0.418 nan 8.240 nan 0.000 0.480 65 P HA 0.342 nan 4.420 nan 0.000 0.274 65 P C -1.499 175.925 177.300 0.208 0.000 1.260 65 P CA -0.015 63.077 63.100 -0.014 0.000 0.793 65 P CB 0.247 31.925 31.700 -0.037 0.000 1.048 66 Y N -3.078 117.240 120.300 0.030 0.000 2.562 66 Y HA 0.523 5.074 4.550 0.001 0.000 0.345 66 Y C -0.394 175.536 175.900 0.051 0.000 1.045 66 Y CA -1.691 56.453 58.100 0.073 0.000 1.028 66 Y CB 0.931 39.522 38.460 0.219 0.000 1.297 66 Y HN -0.071 nan 8.280 nan 0.000 0.463 67 K N 1.988 122.376 120.400 -0.020 0.000 2.319 67 K HA 0.292 4.612 4.320 0.001 0.000 0.277 67 K C 0.678 177.194 176.600 -0.140 0.000 1.111 67 K CA 1.053 57.290 56.287 -0.085 0.000 1.093 67 K CB -0.066 32.413 32.500 -0.035 0.000 0.910 67 K HN 1.114 nan 8.250 nan 0.000 0.452 68 G N 2.502 111.124 108.800 -0.296 0.000 3.110 68 G HA2 -0.203 3.758 3.960 0.001 0.000 0.205 68 G HA3 -0.203 3.758 3.960 0.001 0.000 0.205 68 G C -0.172 174.463 174.900 -0.442 0.000 1.019 68 G CA -0.555 44.379 45.100 -0.276 0.000 0.826 68 G HN 0.531 nan 8.290 nan 0.000 0.481 69 D N 2.148 122.021 120.400 -0.879 0.000 2.412 69 D HA 0.384 5.025 4.640 0.001 0.000 0.257 69 D C 1.970 178.171 176.300 -0.164 0.000 1.217 69 D CA 1.001 54.686 54.000 -0.526 0.000 0.897 69 D CB 1.259 41.782 40.800 -0.463 0.000 1.132 69 D HN 0.330 nan 8.370 nan 0.000 0.493 70 T N -0.332 114.193 114.554 -0.048 0.000 3.081 70 T HA -0.007 4.344 4.350 0.001 0.000 0.255 70 T C 0.874 175.585 174.700 0.018 0.000 1.113 70 T CA -0.205 61.889 62.100 -0.011 0.000 1.082 70 T CB -0.370 68.505 68.868 0.011 0.000 0.939 70 T HN 0.298 nan 8.240 nan 0.000 0.506 71 T N 3.750 118.334 114.554 0.050 0.000 2.819 71 T HA 0.320 4.670 4.350 0.001 0.000 0.282 71 T C 0.219 174.955 174.700 0.059 0.000 1.013 71 T CA 0.138 62.283 62.100 0.076 0.000 1.159 71 T CB 0.070 69.025 68.868 0.143 0.000 1.007 71 T HN 0.555 nan 8.240 nan 0.000 0.514 72 V N 2.331 122.274 119.914 0.048 0.000 2.823 72 V HA 0.646 4.767 4.120 0.001 0.000 0.312 72 V C 0.087 176.203 176.094 0.037 0.000 1.072 72 V CA -1.494 60.828 62.300 0.037 0.000 0.937 72 V CB 1.390 33.227 31.823 0.023 0.000 1.013 72 V HN 0.757 nan 8.190 nan 0.000 0.430 73 L N 1.919 123.161 121.223 0.033 0.000 2.472 73 L HA 0.385 4.726 4.340 0.001 0.000 0.273 73 L C 0.250 177.129 176.870 0.015 0.000 1.254 73 L CA 0.166 55.022 54.840 0.027 0.000 0.823 73 L CB 0.146 42.216 42.059 0.019 0.000 1.096 73 L HN 0.747 nan 8.230 nan 0.000 0.521 74 K N 0.522 120.926 120.400 0.007 0.000 2.553 74 K HA 0.210 4.531 4.320 0.001 0.000 0.250 74 K C -1.091 175.499 176.600 -0.017 0.000 0.953 74 K CA -0.775 55.512 56.287 -0.000 0.000 0.800 74 K CB 2.170 34.673 32.500 0.006 0.000 1.243 74 K HN 0.461 nan 8.250 nan 0.000 0.435 75 E N 0.889 121.077 120.200 -0.020 0.000 2.653 75 E HA -0.106 4.245 4.350 0.001 0.000 0.264 75 E C 0.784 177.351 176.600 -0.054 0.000 0.949 75 E CA 1.866 58.245 56.400 -0.035 0.000 0.953 75 E CB 0.133 29.818 29.700 -0.025 0.000 0.925 75 E HN 0.778 nan 8.360 nan 0.000 0.475 76 G N 3.600 112.342 108.800 -0.096 0.000 2.225 76 G HA2 -0.252 3.709 3.960 0.001 0.000 0.254 76 G HA3 -0.252 3.709 3.960 0.001 0.000 0.254 76 G C -0.129 174.629 174.900 -0.236 0.000 0.988 76 G CA 0.187 45.195 45.100 -0.152 0.000 0.625 76 G HN 0.670 nan 8.290 nan 0.000 0.527 77 D N -0.441 119.871 120.400 -0.148 0.000 2.382 77 D HA 0.428 5.068 4.640 0.001 0.000 0.240 77 D C 0.060 176.247 176.300 -0.189 0.000 1.146 77 D CA 0.313 54.255 54.000 -0.097 0.000 0.897 77 D CB 0.190 40.981 40.800 -0.015 0.000 1.197 77 D HN 0.270 nan 8.370 nan 0.000 0.432 78 Y N 1.082 121.379 120.300 -0.005 0.000 2.931 78 Y HA 0.248 4.799 4.550 0.001 0.000 0.330 78 Y C 0.088 175.972 175.900 -0.026 0.000 1.115 78 Y CA -0.930 57.157 58.100 -0.021 0.000 1.283 78 Y CB 0.465 38.908 38.460 -0.028 0.000 1.215 78 Y HN 0.183 nan 8.280 nan 0.000 0.534 79 L N 3.412 124.677 121.223 0.071 0.000 2.380 79 L HA 0.357 4.698 4.340 0.001 0.000 0.273 79 L C -0.700 176.180 176.870 0.017 0.000 1.138 79 L CA -0.066 54.805 54.840 0.052 0.000 0.832 79 L CB 0.487 42.566 42.059 0.033 0.000 1.124 79 L HN 0.311 nan 8.230 nan 0.000 0.454 80 K N 6.328 126.737 120.400 0.016 0.000 2.292 80 K HA 0.565 4.886 4.320 0.001 0.000 0.257 80 K C -1.290 175.308 176.600 -0.004 0.000 0.940 80 K CA -0.446 55.814 56.287 -0.046 0.000 0.811 80 K CB 1.764 34.233 32.500 -0.053 0.000 1.120 80 K HN 0.559 nan 8.250 nan 0.000 0.428 81 I N 2.063 122.614 120.570 -0.031 0.000 2.411 81 I HA 0.174 4.345 4.170 0.001 0.000 0.284 81 I C -0.745 175.398 176.117 0.042 0.000 1.012 81 I CA -0.587 60.725 61.300 0.020 0.000 1.119 81 I CB 1.433 39.442 38.000 0.015 0.000 1.261 81 I HN 0.482 nan 8.210 nan 0.000 0.448 82 D N 7.203 127.672 120.400 0.116 0.000 2.414 82 D HA 0.397 5.038 4.640 0.001 0.000 0.232 82 D C -0.820 175.647 176.300 0.278 0.000 1.070 82 D CA -0.176 53.952 54.000 0.213 0.000 0.839 82 D CB 2.055 43.007 40.800 0.253 0.000 1.079 82 D HN 0.334 nan 8.370 nan 0.000 0.521 83 V N 1.110 121.128 119.914 0.174 0.000 2.919 83 V HA 1.037 5.158 4.120 0.001 0.000 0.316 83 V C -0.083 175.967 176.094 -0.073 0.000 1.077 83 V CA -0.563 61.700 62.300 -0.062 0.000 0.977 83 V CB 1.806 33.598 31.823 -0.052 0.000 1.039 83 V HN 0.512 nan 8.190 nan 0.000 0.441 84 G N 1.989 110.466 108.800 -0.538 0.000 2.740 84 G HA2 0.638 4.599 3.960 0.001 0.000 0.296 84 G HA3 0.638 4.599 3.960 0.001 0.000 0.296 84 G C -1.526 173.283 174.900 -0.153 0.000 1.439 84 G CA -0.505 44.484 45.100 -0.186 0.000 1.066 84 G HN 1.059 nan 8.290 nan 0.000 0.527 85 V N 2.907 122.833 119.914 0.020 0.000 2.919 85 V HA 0.744 4.864 4.120 0.001 0.000 0.316 85 V C -0.517 175.665 176.094 0.147 0.000 1.077 85 V CA -0.906 61.418 62.300 0.040 0.000 0.977 85 V CB 2.063 33.886 31.823 0.001 0.000 1.039 85 V HN 1.012 nan 8.190 nan 0.000 0.441 86 H N 3.007 122.090 119.070 0.022 0.000 2.966 86 H HA 0.473 5.030 4.556 0.001 0.000 0.347 86 H C -2.161 173.188 175.328 0.035 0.000 1.048 86 H CA -0.997 55.066 56.048 0.024 0.000 1.295 86 H CB 1.696 31.457 29.762 -0.002 0.000 1.744 86 H HN 0.418 nan 8.280 nan 0.000 0.513 87 I N 4.513 125.098 120.570 0.025 0.000 2.306 87 I HA 0.097 4.267 4.170 0.001 0.000 0.288 87 I C 0.132 176.339 176.117 0.150 0.000 1.036 87 I CA -0.031 61.267 61.300 -0.003 0.000 1.221 87 I CB 0.084 38.109 38.000 0.042 0.000 1.385 87 I HN 0.764 nan 8.210 nan 0.000 0.472 88 D N 5.536 126.007 120.400 0.119 0.000 2.882 88 D HA -0.211 4.430 4.640 0.001 0.000 0.229 88 D C 1.204 177.507 176.300 0.004 0.000 1.167 88 D CA 1.498 55.659 54.000 0.268 0.000 0.759 88 D CB -0.965 39.995 40.800 0.266 0.000 1.088 88 D HN 1.078 nan 8.370 nan 0.000 0.425 89 G N -1.348 107.375 108.800 -0.129 0.000 2.184 89 G HA2 -0.268 3.693 3.960 0.001 0.000 0.206 89 G HA3 -0.268 3.693 3.960 0.001 0.000 0.206 89 G C 0.046 174.448 174.900 -0.831 0.000 0.995 89 G CA -0.202 44.071 45.100 -1.377 0.000 0.651 89 G HN 0.314 nan 8.290 nan 0.000 0.511 90 F N 1.251 121.109 119.950 -0.153 0.000 2.350 90 F HA 0.659 5.187 4.527 0.001 0.000 0.365 90 F C 0.833 176.636 175.800 0.004 0.000 1.122 90 F CA -1.057 56.896 58.000 -0.078 0.000 1.139 90 F CB 0.727 39.695 39.000 -0.054 0.000 1.220 90 F HN -0.083 nan 8.300 nan 0.000 0.499 91 I N 2.832 123.445 120.570 0.072 0.000 2.945 91 I HA 0.487 4.658 4.170 0.001 0.000 0.292 91 I C 0.239 176.429 176.117 0.121 0.000 1.093 91 I CA -0.253 61.114 61.300 0.112 0.000 1.336 91 I CB 0.920 38.965 38.000 0.076 0.000 1.435 91 I HN 0.600 nan 8.210 nan 0.000 0.593 92 A N 2.897 125.797 122.820 0.133 0.000 2.476 92 A HA 0.541 4.862 4.320 0.001 0.000 0.280 92 A C -1.456 176.223 177.584 0.158 0.000 1.081 92 A CA -0.516 51.586 52.037 0.109 0.000 0.753 92 A CB 0.753 19.798 19.000 0.075 0.000 1.248 92 A HN 0.582 nan 8.150 nan 0.000 0.424 93 D N 1.967 122.472 120.400 0.174 0.000 2.440 93 D HA 0.611 5.252 4.640 0.001 0.000 0.239 93 D C -0.219 176.203 176.300 0.204 0.000 1.084 93 D CA 0.312 54.475 54.000 0.272 0.000 0.843 93 D CB 1.509 42.477 40.800 0.280 0.000 1.097 93 D HN 0.422 nan 8.370 nan 0.000 0.531 94 T N 1.516 116.194 114.554 0.207 0.000 2.907 94 T HA 0.908 5.259 4.350 0.001 0.000 0.290 94 T C -1.589 173.219 174.700 0.181 0.000 1.066 94 T CA -0.311 61.910 62.100 0.201 0.000 1.012 94 T CB 1.209 70.176 68.868 0.165 0.000 1.184 94 T HN 0.579 nan 8.240 nan 0.000 0.522 95 A N 0.977 123.890 122.820 0.154 0.000 2.590 95 A HA 0.704 5.025 4.320 0.001 0.000 0.294 95 A C -1.512 176.058 177.584 -0.025 0.000 1.046 95 A CA -0.393 51.679 52.037 0.057 0.000 0.684 95 A CB 1.097 20.108 19.000 0.017 0.000 1.279 95 A HN 1.429 nan 8.150 nan 0.000 0.415 96 V N 0.321 120.157 119.914 -0.131 0.000 3.120 96 V HA 0.822 4.943 4.120 0.001 0.000 0.303 96 V C -0.859 174.963 176.094 -0.452 0.000 1.238 96 V CA -0.102 62.005 62.300 -0.322 0.000 1.008 96 V CB 2.432 34.235 31.823 -0.034 0.000 1.064 96 V HN 1.224 nan 8.190 nan 0.000 0.434 97 T N 4.359 118.424 114.554 -0.815 0.000 2.767 97 T HA 0.656 5.007 4.350 0.001 0.000 0.284 97 T C -0.714 173.902 174.700 -0.140 0.000 0.973 97 T CA -0.220 61.616 62.100 -0.439 0.000 0.996 97 T CB 1.170 69.737 68.868 -0.502 0.000 0.927 97 T HN 0.639 nan 8.240 nan 0.000 0.456 98 V N 4.189 124.077 119.914 -0.043 0.000 2.448 98 V HA 0.473 4.594 4.120 0.001 0.000 0.295 98 V C 0.297 176.374 176.094 -0.027 0.000 1.025 98 V CA -1.112 61.188 62.300 -0.000 0.000 0.859 98 V CB 1.675 33.497 31.823 -0.002 0.000 0.988 98 V HN 0.717 nan 8.190 nan 0.000 0.431 99 R N 3.369 123.833 120.500 -0.061 0.000 2.248 99 R HA 0.359 4.700 4.340 0.001 0.000 0.337 99 R C -0.483 175.732 176.300 -0.141 0.000 1.085 99 R CA -0.300 55.666 56.100 -0.224 0.000 0.934 99 R CB 0.662 30.821 30.300 -0.234 0.000 1.034 99 R HN 0.629 nan 8.270 nan 0.000 0.465 100 V N 5.136 124.971 119.914 -0.132 0.000 2.555 100 V HA -0.071 4.050 4.120 0.001 0.000 0.299 100 V C 1.412 177.465 176.094 -0.068 0.000 1.012 100 V CA 1.797 64.052 62.300 -0.074 0.000 1.180 100 V CB 0.479 32.269 31.823 -0.055 0.000 0.887 100 V HN 1.145 nan 8.190 nan 0.000 0.476 101 G N 4.793 113.569 108.800 -0.041 0.000 2.258 101 G HA2 -0.288 3.673 3.960 0.001 0.000 0.274 101 G HA3 -0.288 3.673 3.960 0.001 0.000 0.274 101 G C -0.102 174.776 174.900 -0.038 0.000 1.021 101 G CA 1.023 46.104 45.100 -0.031 0.000 0.798 101 G HN 0.617 nan 8.290 nan 0.000 0.507 102 M N -1.158 118.413 119.600 -0.048 0.000 2.755 102 M HA 0.449 4.929 4.480 0.001 0.000 0.273 102 M C -0.243 176.039 176.300 -0.030 0.000 1.278 102 M CA -0.983 54.289 55.300 -0.047 0.000 0.819 102 M CB 1.683 34.234 32.600 -0.081 0.000 1.694 102 M HN 0.291 nan 8.290 nan 0.000 0.460 103 E N 0.840 121.031 120.200 -0.015 0.000 2.248 103 E HA 0.382 4.732 4.350 0.001 0.000 0.272 103 E C -0.959 175.656 176.600 0.025 0.000 1.008 103 E CA -0.837 55.569 56.400 0.010 0.000 0.856 103 E CB 1.103 30.813 29.700 0.016 0.000 1.120 103 E HN 0.619 nan 8.360 nan 0.000 0.397 104 E N 2.279 122.512 120.200 0.055 0.000 2.438 104 E HA 0.000 4.351 4.350 0.001 0.000 0.261 104 E C -0.402 176.258 176.600 0.099 0.000 1.103 104 E CA -0.213 56.245 56.400 0.098 0.000 0.959 104 E CB 0.348 30.123 29.700 0.125 0.000 0.958 104 E HN 0.624 nan 8.360 nan 0.000 0.447 105 D N 1.126 121.613 120.400 0.144 0.000 2.687 105 D HA 0.091 4.731 4.640 0.001 0.000 0.264 105 D C 0.322 176.709 176.300 0.145 0.000 1.091 105 D CA -0.684 53.403 54.000 0.145 0.000 1.123 105 D CB 0.362 41.273 40.800 0.184 0.000 1.407 105 D HN 0.406 nan 8.370 nan 0.000 0.591 106 E N -0.529 119.783 120.200 0.187 0.000 2.097 106 E HA -0.133 4.218 4.350 0.001 0.000 0.196 106 E C 1.713 178.429 176.600 0.194 0.000 1.000 106 E CA 1.010 57.576 56.400 0.277 0.000 0.804 106 E CB -0.308 29.646 29.700 0.424 0.000 0.740 106 E HN 0.360 nan 8.360 nan 0.000 0.454 107 L N 0.172 121.332 121.223 -0.105 0.000 1.955 107 L HA -0.180 4.161 4.340 0.001 0.000 0.213 107 L C 2.137 178.826 176.870 -0.302 0.000 1.072 107 L CA 1.969 56.344 54.840 -0.774 0.000 0.755 107 L CB -0.620 41.056 42.059 -0.639 0.000 0.888 107 L HN 0.200 nan 8.230 nan 0.000 0.432 108 M N -0.824 118.761 119.600 -0.024 0.000 2.144 108 M HA -0.280 4.201 4.480 0.001 0.000 0.260 108 M C 2.178 178.547 176.300 0.114 0.000 1.067 108 M CA 2.135 57.565 55.300 0.217 0.000 1.095 108 M CB -0.509 32.284 32.600 0.321 0.000 1.365 108 M HN 0.438 nan 8.290 nan 0.000 0.406 109 E N 0.526 120.741 120.200 0.026 0.000 2.031 109 E HA -0.205 4.146 4.350 0.001 0.000 0.193 109 E C 1.994 178.555 176.600 -0.065 0.000 0.994 109 E CA 1.499 57.874 56.400 -0.042 0.000 0.800 109 E CB -0.082 29.635 29.700 0.029 0.000 0.752 109 E HN 0.449 nan 8.360 nan 0.000 0.447 110 A N 1.320 124.149 122.820 0.014 0.000 1.896 110 A HA -0.284 4.037 4.320 0.001 0.000 0.220 110 A C 2.476 180.060 177.584 0.001 0.000 1.206 110 A CA 2.703 54.773 52.037 0.055 0.000 0.647 110 A CB -1.289 17.793 19.000 0.137 0.000 0.828 110 A HN 0.482 nan 8.150 nan 0.000 0.455 111 A N -0.658 122.168 122.820 0.010 0.000 1.877 111 A HA -0.167 4.154 4.320 0.001 0.000 0.216 111 A C 2.152 179.706 177.584 -0.051 0.000 1.186 111 A CA 2.132 54.229 52.037 0.100 0.000 0.620 111 A CB -0.498 18.688 19.000 0.310 0.000 0.822 111 A HN 0.619 nan 8.150 nan 0.000 0.443 112 K N -0.653 119.446 120.400 -0.501 0.000 1.973 112 K HA -0.208 4.112 4.320 0.001 0.000 0.212 112 K C 2.006 178.375 176.600 -0.385 0.000 1.047 112 K CA 1.600 57.341 56.287 -0.909 0.000 0.937 112 K CB -0.255 31.505 32.500 -1.233 0.000 0.721 112 K HN 0.303 nan 8.250 nan 0.000 0.440 113 E N 0.507 120.549 120.200 -0.263 0.000 2.086 113 E HA -0.246 4.105 4.350 0.001 0.000 0.200 113 E C 1.908 178.454 176.600 -0.091 0.000 1.012 113 E CA 1.449 57.765 56.400 -0.140 0.000 0.812 113 E CB -0.503 29.150 29.700 -0.078 0.000 0.743 113 E HN 0.470 nan 8.360 nan 0.000 0.453 114 A N 1.424 124.208 122.820 -0.060 0.000 1.859 114 A HA -0.245 4.076 4.320 0.001 0.000 0.218 114 A C 2.328 179.894 177.584 -0.029 0.000 1.209 114 A CA 2.054 54.081 52.037 -0.017 0.000 0.639 114 A CB -1.117 17.895 19.000 0.020 0.000 0.835 114 A HN 0.312 nan 8.150 nan 0.000 0.450 115 L N 0.685 121.881 121.223 -0.044 0.000 2.010 115 L HA -0.312 4.029 4.340 0.001 0.000 0.219 115 L C 1.995 178.829 176.870 -0.060 0.000 1.077 115 L CA 2.795 57.606 54.840 -0.049 0.000 0.773 115 L CB -1.034 40.972 42.059 -0.089 0.000 0.892 115 L HN 0.473 nan 8.230 nan 0.000 0.436 116 N N 0.052 118.697 118.700 -0.092 0.000 2.036 116 N HA -0.252 4.489 4.740 0.001 0.000 0.195 116 N C 1.822 177.313 175.510 -0.031 0.000 1.037 116 N CA 2.010 55.021 53.050 -0.064 0.000 0.855 116 N CB -0.596 37.846 38.487 -0.076 0.000 1.033 116 N HN 0.608 nan 8.380 nan 0.000 0.423 117 A N 1.327 124.128 122.820 -0.031 0.000 1.903 117 A HA -0.157 4.164 4.320 0.001 0.000 0.219 117 A C 2.460 180.037 177.584 -0.010 0.000 1.191 117 A CA 2.561 54.587 52.037 -0.018 0.000 0.638 117 A CB -1.079 17.912 19.000 -0.016 0.000 0.823 117 A HN 0.390 nan 8.150 nan 0.000 0.451 118 A N -0.459 122.357 122.820 -0.006 0.000 1.892 118 A HA -0.157 4.163 4.320 0.001 0.000 0.218 118 A C 2.050 179.632 177.584 -0.003 0.000 1.188 118 A CA 1.955 53.990 52.037 -0.002 0.000 0.631 118 A CB -0.670 18.334 19.000 0.007 0.000 0.822 118 A HN 0.481 nan 8.150 nan 0.000 0.447 119 I N 0.620 121.193 120.570 0.006 0.000 2.179 119 I HA -0.249 3.922 4.170 0.001 0.000 0.242 119 I C 2.872 178.995 176.117 0.010 0.000 1.088 119 I CA 1.822 63.133 61.300 0.018 0.000 1.357 119 I CB -0.421 37.603 38.000 0.039 0.000 1.051 119 I HN 0.488 nan 8.210 nan 0.000 0.409 120 S N 0.553 116.255 115.700 0.004 0.000 2.402 120 S HA -0.189 4.282 4.470 0.001 0.000 0.233 120 S C 1.994 176.593 174.600 -0.003 0.000 1.030 120 S CA 1.717 59.917 58.200 0.000 0.000 1.003 120 S CB -1.075 62.123 63.200 -0.005 0.000 0.813 120 S HN 0.412 nan 8.310 nan 0.000 0.477 121 V N -1.267 118.643 119.914 -0.007 0.000 3.471 121 V HA 0.596 4.716 4.120 0.001 0.000 0.258 121 V C 1.109 177.195 176.094 -0.014 0.000 1.192 121 V CA -0.016 62.277 62.300 -0.011 0.000 1.116 121 V CB -1.214 30.601 31.823 -0.014 0.000 0.792 121 V HN 0.653 nan 8.190 nan 0.000 0.459 122 A N 2.887 125.698 122.820 -0.016 0.000 2.520 122 A HA 0.585 4.906 4.320 0.001 0.000 0.245 122 A C 0.548 178.128 177.584 -0.007 0.000 1.072 122 A CA 0.448 52.471 52.037 -0.024 0.000 0.761 122 A CB -0.226 18.759 19.000 -0.025 0.000 1.004 122 A HN 1.024 nan 8.150 nan 0.000 0.499 123 R N 1.202 121.697 120.500 -0.008 0.000 3.513 123 R HA 0.508 4.849 4.340 0.001 0.000 0.243 123 R C -0.518 175.783 176.300 0.002 0.000 1.033 123 R CA -0.246 55.857 56.100 0.004 0.000 1.083 123 R CB 0.133 30.434 30.300 0.002 0.000 1.246 123 R HN 1.490 nan 8.270 nan 0.000 0.526 124 A N 1.431 124.259 122.820 0.013 0.000 2.603 124 A HA 0.372 4.693 4.320 0.001 0.000 0.235 124 A C 1.490 179.070 177.584 -0.007 0.000 1.035 124 A CA 1.683 53.726 52.037 0.010 0.000 0.755 124 A CB -0.621 18.390 19.000 0.018 0.000 0.954 124 A HN 1.908 nan 8.150 nan 0.000 0.511 125 G N 0.485 109.271 108.800 -0.023 0.000 2.339 125 G HA2 -0.053 3.907 3.960 0.001 0.000 0.209 125 G HA3 -0.053 3.907 3.960 0.001 0.000 0.209 125 G C 0.605 175.486 174.900 -0.032 0.000 1.015 125 G CA 0.312 45.395 45.100 -0.028 0.000 0.635 125 G HN 2.317 nan 8.290 nan 0.000 0.499 126 V N -0.329 119.568 119.914 -0.028 0.000 3.003 126 V HA 0.757 4.878 4.120 0.001 0.000 0.305 126 V C 0.241 176.321 176.094 -0.024 0.000 1.078 126 V CA -0.604 61.682 62.300 -0.022 0.000 1.083 126 V CB 1.550 33.362 31.823 -0.019 0.000 1.039 126 V HN 0.365 nan 8.190 nan 0.000 0.481 127 E N 1.902 122.102 120.200 -0.000 0.000 2.266 127 E HA 0.341 4.691 4.350 0.001 0.000 0.277 127 E C 0.919 177.544 176.600 0.042 0.000 1.018 127 E CA -0.762 55.651 56.400 0.023 0.000 0.840 127 E CB 1.520 31.247 29.700 0.045 0.000 1.082 127 E HN 0.610 nan 8.360 nan 0.000 0.395 128 I N 3.235 123.852 120.570 0.078 0.000 2.185 128 I HA -0.379 3.791 4.170 0.001 0.000 0.246 128 I C 2.205 178.363 176.117 0.068 0.000 1.088 128 I CA 1.869 63.205 61.300 0.060 0.000 1.347 128 I CB -1.035 37.038 38.000 0.122 0.000 1.041 128 I HN 0.642 nan 8.210 nan 0.000 0.415 129 K N 0.606 121.069 120.400 0.104 0.000 2.113 129 K HA -0.220 4.101 4.320 0.001 0.000 0.208 129 K C 1.688 178.397 176.600 0.182 0.000 1.047 129 K CA 1.405 57.792 56.287 0.167 0.000 0.928 129 K CB -0.375 32.249 32.500 0.205 0.000 0.716 129 K HN 0.248 nan 8.250 nan 0.000 0.446 130 E N 1.551 121.812 120.200 0.102 0.000 2.038 130 E HA -0.156 4.195 4.350 0.001 0.000 0.195 130 E C 2.241 178.860 176.600 0.032 0.000 1.000 130 E CA 1.345 57.773 56.400 0.048 0.000 0.803 130 E CB -0.425 29.285 29.700 0.017 0.000 0.750 130 E HN 0.414 nan 8.360 nan 0.000 0.448 131 L N 0.286 121.523 121.223 0.023 0.000 1.989 131 L HA -0.153 4.188 4.340 0.001 0.000 0.211 131 L C 2.597 179.493 176.870 0.044 0.000 1.071 131 L CA 1.540 56.388 54.840 0.013 0.000 0.749 131 L CB -1.319 40.731 42.059 -0.015 0.000 0.890 131 L HN 0.201 nan 8.230 nan 0.000 0.431 132 G N 0.444 109.289 108.800 0.075 0.000 2.631 132 G HA2 -0.388 3.572 3.960 0.001 0.000 0.219 132 G HA3 -0.388 3.572 3.960 0.001 0.000 0.219 132 G C 1.628 176.598 174.900 0.116 0.000 1.214 132 G CA 1.368 46.532 45.100 0.108 0.000 0.785 132 G HN 0.350 nan 8.290 nan 0.000 0.596 133 K N 0.793 121.275 120.400 0.137 0.000 2.001 133 K HA -0.137 4.184 4.320 0.001 0.000 0.214 133 K C 2.815 179.418 176.600 0.005 0.000 1.050 133 K CA 1.783 58.092 56.287 0.038 0.000 0.934 133 K CB -0.579 31.835 32.500 -0.142 0.000 0.718 133 K HN 0.223 nan 8.250 nan 0.000 0.443 134 A N 1.667 124.486 122.820 -0.001 0.000 1.870 134 A HA -0.259 4.062 4.320 0.001 0.000 0.219 134 A C 2.226 179.818 177.584 0.014 0.000 1.224 134 A CA 2.397 54.431 52.037 -0.004 0.000 0.650 134 A CB -1.008 17.991 19.000 -0.003 0.000 0.836 134 A HN 0.456 nan 8.150 nan 0.000 0.454 135 I N -0.842 119.747 120.570 0.032 0.000 2.113 135 I HA -0.349 3.822 4.170 0.001 0.000 0.242 135 I C 2.619 178.768 176.117 0.054 0.000 1.064 135 I CA 2.142 63.469 61.300 0.046 0.000 1.320 135 I CB -0.432 37.608 38.000 0.065 0.000 1.028 135 I HN 0.573 nan 8.210 nan 0.000 0.406 136 E N 0.907 121.142 120.200 0.060 0.000 2.097 136 E HA -0.258 4.093 4.350 0.001 0.000 0.196 136 E C 1.915 178.542 176.600 0.045 0.000 1.000 136 E CA 1.597 58.035 56.400 0.062 0.000 0.804 136 E CB 0.008 29.753 29.700 0.075 0.000 0.740 136 E HN 0.541 nan 8.360 nan 0.000 0.454 137 N N 0.384 119.097 118.700 0.022 0.000 2.106 137 N HA -0.150 4.590 4.740 0.001 0.000 0.188 137 N C 1.658 177.182 175.510 0.023 0.000 1.029 137 N CA 1.026 54.081 53.050 0.009 0.000 0.848 137 N CB -0.278 38.200 38.487 -0.015 0.000 1.007 137 N HN 0.191 nan 8.380 nan 0.000 0.423 138 E N 1.525 121.742 120.200 0.027 0.000 2.058 138 E HA -0.109 4.242 4.350 0.001 0.000 0.194 138 E C 2.285 178.933 176.600 0.079 0.000 0.997 138 E CA 0.631 57.053 56.400 0.038 0.000 0.801 138 E CB -0.514 29.201 29.700 0.025 0.000 0.746 138 E HN 0.449 nan 8.360 nan 0.000 0.450 139 I N 0.549 121.176 120.570 0.096 0.000 2.179 139 I HA -0.254 3.917 4.170 0.001 0.000 0.242 139 I C 2.692 178.909 176.117 0.167 0.000 1.088 139 I CA 1.198 62.594 61.300 0.159 0.000 1.357 139 I CB -0.238 37.844 38.000 0.137 0.000 1.051 139 I HN 0.002 nan 8.210 nan 0.000 0.409 140 R N 1.200 121.756 120.500 0.093 0.000 2.090 140 R HA -0.134 4.206 4.340 0.001 0.000 0.228 140 R C 2.265 178.568 176.300 0.005 0.000 1.110 140 R CA 1.222 57.353 56.100 0.051 0.000 0.973 140 R CB -0.218 30.104 30.300 0.036 0.000 0.869 140 R HN 0.420 nan 8.270 nan 0.000 0.440 141 K N 0.624 121.028 120.400 0.007 0.000 2.360 141 K HA -0.129 4.192 4.320 0.001 0.000 0.201 141 K C 1.154 177.726 176.600 -0.046 0.000 1.046 141 K CA 1.301 57.577 56.287 -0.018 0.000 0.945 141 K CB 0.044 32.538 32.500 -0.010 0.000 0.750 141 K HN 0.049 nan 8.250 nan 0.000 0.464 142 R N 0.276 120.749 120.500 -0.045 0.000 2.515 142 R HA 0.113 4.454 4.340 0.001 0.000 0.294 142 R C 0.368 176.376 176.300 -0.486 0.000 1.021 142 R CA 0.322 56.335 56.100 -0.145 0.000 1.081 142 R CB 0.569 30.914 30.300 0.075 0.000 1.263 142 R HN 0.506 nan 8.270 nan 0.000 0.557 143 G N 1.007 109.627 108.800 -0.301 0.000 2.203 143 G HA2 -0.316 3.645 3.960 0.001 0.000 0.263 143 G HA3 -0.316 3.645 3.960 0.001 0.000 0.263 143 G C -0.011 174.679 174.900 -0.350 0.000 1.012 143 G CA 0.305 45.209 45.100 -0.327 0.000 0.749 143 G HN 0.308 nan 8.290 nan 0.000 0.512 144 F N -0.516 119.438 119.950 0.007 0.000 2.458 144 F HA 0.666 5.194 4.527 0.001 0.000 0.330 144 F C 0.695 176.502 175.800 0.011 0.000 1.082 144 F CA -1.222 56.782 58.000 0.007 0.000 0.995 144 F CB 1.500 40.507 39.000 0.011 0.000 1.170 144 F HN -0.185 nan 8.300 nan 0.000 0.478 145 K N 3.598 124.133 120.400 0.226 0.000 2.143 145 K HA 0.366 4.687 4.320 0.001 0.000 0.272 145 K C -2.611 174.055 176.600 0.110 0.000 1.001 145 K CA -1.691 54.670 56.287 0.123 0.000 0.915 145 K CB 0.927 33.474 32.500 0.078 0.000 1.047 145 K HN 0.169 nan 8.250 nan 0.000 0.458 146 P HA 0.254 nan 4.420 nan 0.000 0.293 146 P C -0.589 176.742 177.300 0.052 0.000 1.291 146 P CA -0.596 62.556 63.100 0.087 0.000 0.867 146 P CB 0.996 32.750 31.700 0.090 0.000 1.074 147 I N 2.989 123.584 120.570 0.042 0.000 2.634 147 I HA -0.036 4.135 4.170 0.001 0.000 0.284 147 I C 1.841 177.928 176.117 -0.050 0.000 1.124 147 I CA 0.010 61.282 61.300 -0.046 0.000 1.417 147 I CB 1.032 38.928 38.000 -0.175 0.000 1.396 147 I HN 0.253 nan 8.210 nan 0.000 0.571 148 V N 2.122 121.997 119.914 -0.065 0.000 3.644 148 V HA 0.093 4.213 4.120 0.001 0.000 0.267 148 V C 1.092 177.142 176.094 -0.074 0.000 1.277 148 V CA 0.597 62.869 62.300 -0.047 0.000 1.096 148 V CB -0.478 31.328 31.823 -0.028 0.000 0.828 148 V HN 0.850 nan 8.190 nan 0.000 0.446 149 N N 0.032 118.657 118.700 -0.125 0.000 2.184 149 N HA 0.271 5.012 4.740 0.001 0.000 0.206 149 N C -0.074 175.309 175.510 -0.211 0.000 1.151 149 N CA -0.091 52.875 53.050 -0.140 0.000 0.878 149 N CB 0.470 38.884 38.487 -0.122 0.000 1.014 149 N HN 0.501 nan 8.380 nan 0.000 0.512 150 L N 1.112 122.148 121.223 -0.312 0.000 2.346 150 L HA 0.606 4.947 4.340 0.001 0.000 0.276 150 L C -0.611 176.117 176.870 -0.237 0.000 1.006 150 L CA -0.454 54.105 54.840 -0.468 0.000 0.817 150 L CB 1.751 43.121 42.059 -1.149 0.000 1.272 150 L HN 0.295 nan 8.230 nan 0.000 0.421 151 S N 1.203 116.902 115.700 -0.001 0.000 2.615 151 S HA 0.567 5.038 4.470 0.001 0.000 0.268 151 S C -0.288 174.488 174.600 0.295 0.000 1.146 151 S CA -0.553 57.750 58.200 0.171 0.000 0.818 151 S CB 0.979 64.238 63.200 0.099 0.000 1.111 151 S HN 0.738 nan 8.310 nan 0.000 0.465 152 G N 0.147 109.114 108.800 0.278 0.000 2.720 152 G HA2 0.470 4.431 3.960 0.001 0.000 0.237 152 G HA3 0.470 4.431 3.960 0.001 0.000 0.237 152 G C -0.297 174.817 174.900 0.356 0.000 1.239 152 G CA 0.217 45.486 45.100 0.282 0.000 0.847 152 G HN 1.363 nan 8.290 nan 0.000 0.593 153 H N -2.464 116.735 119.070 0.215 0.000 3.012 153 H HA 0.628 5.185 4.556 0.001 0.000 0.367 153 H C -0.675 174.653 175.328 -0.000 0.000 1.211 153 H CA -1.174 54.965 56.048 0.151 0.000 1.139 153 H CB 1.703 31.597 29.762 0.220 0.000 1.838 153 H HN 0.527 nan 8.280 nan 0.000 0.550 154 K N 2.650 122.929 120.400 -0.202 0.000 2.227 154 K HA 0.384 4.705 4.320 0.001 0.000 0.280 154 K C -0.859 175.528 176.600 -0.356 0.000 1.041 154 K CA -0.513 55.303 56.287 -0.786 0.000 0.905 154 K CB 0.686 32.463 32.500 -1.205 0.000 1.068 154 K HN 0.602 nan 8.250 nan 0.000 0.470 155 I N 2.763 123.141 120.570 -0.321 0.000 2.566 155 I HA 0.306 4.477 4.170 0.001 0.000 0.303 155 I C 0.013 176.037 176.117 -0.155 0.000 0.983 155 I CA -0.534 60.672 61.300 -0.156 0.000 1.235 155 I CB 1.586 39.522 38.000 -0.106 0.000 1.386 155 I HN 0.668 nan 8.210 nan 0.000 0.494 156 E N 2.400 122.528 120.200 -0.119 0.000 2.412 156 E HA 0.284 4.635 4.350 0.001 0.000 0.279 156 E C -1.021 175.472 176.600 -0.179 0.000 0.984 156 E CA -1.098 55.233 56.400 -0.115 0.000 0.788 156 E CB 2.250 31.901 29.700 -0.081 0.000 1.277 156 E HN 0.388 nan 8.360 nan 0.000 0.455 157 R N 2.040 122.372 120.500 -0.279 0.000 2.638 157 R HA -0.115 4.225 4.340 0.001 0.000 0.351 157 R C -0.798 175.382 176.300 -0.200 0.000 0.871 157 R CA 0.905 56.698 56.100 -0.512 0.000 1.091 157 R CB -0.340 29.623 30.300 -0.563 0.000 0.900 157 R HN 0.596 nan 8.270 nan 0.000 0.405 158 Y N 0.431 120.584 120.300 -0.246 0.000 3.790 158 Y HA -0.285 4.266 4.550 0.001 0.000 0.226 158 Y C -0.434 175.413 175.900 -0.089 0.000 1.257 158 Y CA 1.258 59.266 58.100 -0.155 0.000 1.765 158 Y CB -1.231 37.163 38.460 -0.111 0.000 1.552 158 Y HN 0.541 nan 8.280 nan 0.000 0.650 159 K N 0.133 120.541 120.400 0.013 0.000 2.731 159 K HA 0.491 4.811 4.320 0.001 0.000 0.257 159 K C -0.036 176.540 176.600 -0.040 0.000 1.032 159 K CA -0.540 55.754 56.287 0.010 0.000 0.983 159 K CB 0.643 33.144 32.500 0.003 0.000 1.248 159 K HN 0.047 nan 8.250 nan 0.000 0.484 160 L N 2.910 124.096 121.223 -0.062 0.000 2.027 160 L HA 0.100 4.440 4.340 0.001 0.000 0.206 160 L C -0.146 176.557 176.870 -0.279 0.000 1.074 160 L CA 1.814 56.542 54.840 -0.186 0.000 0.745 160 L CB -0.134 41.744 42.059 -0.302 0.000 0.898 160 L HN 0.761 nan 8.230 nan 0.000 0.433 161 H N -1.129 117.898 119.070 -0.071 0.000 2.683 161 H HA 0.480 5.037 4.556 0.001 0.000 0.270 161 H C 0.668 175.972 175.328 -0.039 0.000 1.201 161 H CA 0.261 56.272 56.048 -0.063 0.000 1.277 161 H CB 1.113 30.776 29.762 -0.165 0.000 1.400 161 H HN 0.209 nan 8.280 nan 0.000 0.504 162 A N 2.481 125.316 122.820 0.025 0.000 2.259 162 A HA 0.364 4.685 4.320 0.001 0.000 0.208 162 A C 1.959 179.520 177.584 -0.039 0.000 1.201 162 A CA 0.875 52.895 52.037 -0.028 0.000 0.824 162 A CB -0.318 18.628 19.000 -0.089 0.000 0.838 162 A HN 0.937 nan 8.150 nan 0.000 0.485 163 G N -1.042 107.751 108.800 -0.012 0.000 2.697 163 G HA2 -0.139 3.822 3.960 0.001 0.000 0.200 163 G HA3 -0.139 3.822 3.960 0.001 0.000 0.200 163 G C -0.045 174.834 174.900 -0.034 0.000 1.106 163 G CA -0.073 45.013 45.100 -0.023 0.000 0.748 163 G HN 0.246 nan 8.290 nan 0.000 0.503 164 I N 3.145 123.654 120.570 -0.103 0.000 2.428 164 I HA 0.567 4.738 4.170 0.001 0.000 0.289 164 I C 1.120 177.274 176.117 0.062 0.000 1.019 164 I CA -0.636 60.609 61.300 -0.091 0.000 1.351 164 I CB 0.927 38.724 38.000 -0.339 0.000 1.412 164 I HN 0.552 nan 8.210 nan 0.000 0.513 165 S N 6.543 122.312 115.700 0.116 0.000 2.747 165 S HA 0.781 5.252 4.470 0.001 0.000 0.300 165 S C -0.312 174.410 174.600 0.204 0.000 1.121 165 S CA -0.761 57.546 58.200 0.180 0.000 0.995 165 S CB 2.267 65.538 63.200 0.119 0.000 1.113 165 S HN 0.404 nan 8.310 nan 0.000 0.547 166 I N 1.529 122.214 120.570 0.192 0.000 2.714 166 I HA 0.317 4.487 4.170 0.001 0.000 0.276 166 I C -2.748 173.440 176.117 0.118 0.000 1.196 166 I CA -2.123 59.256 61.300 0.132 0.000 1.068 166 I CB 1.664 39.729 38.000 0.108 0.000 1.291 166 I HN 0.398 nan 8.210 nan 0.000 0.530 167 P HA 0.007 nan 4.420 nan 0.000 0.269 167 P C -0.242 177.112 177.300 0.090 0.000 1.205 167 P CA 0.383 63.531 63.100 0.080 0.000 0.780 167 P CB 0.474 32.209 31.700 0.058 0.000 0.858 168 N N 0.545 119.298 118.700 0.087 0.000 2.279 168 N HA 0.205 4.945 4.740 0.001 0.000 0.226 168 N C 0.189 175.752 175.510 0.088 0.000 1.126 168 N CA -0.163 52.945 53.050 0.098 0.000 0.846 168 N CB -0.390 38.168 38.487 0.119 0.000 1.050 168 N HN 0.413 nan 8.380 nan 0.000 0.502 169 I N -4.523 116.099 120.570 0.087 0.000 3.264 169 I HA 0.459 4.630 4.170 0.001 0.000 0.315 169 I C -1.380 174.826 176.117 0.148 0.000 1.154 169 I CA -1.471 59.889 61.300 0.101 0.000 0.962 169 I CB 1.589 39.630 38.000 0.068 0.000 1.265 169 I HN -0.164 nan 8.210 nan 0.000 0.463 170 Y N 2.510 122.815 120.300 0.008 0.000 2.454 170 Y HA 0.553 5.104 4.550 0.001 0.000 0.345 170 Y C -0.521 175.374 175.900 -0.008 0.000 0.970 170 Y CA -0.530 57.570 58.100 -0.000 0.000 1.204 170 Y CB 0.677 39.133 38.460 -0.008 0.000 1.122 170 Y HN 0.454 nan 8.280 nan 0.000 0.514 171 R N 8.373 128.647 120.500 -0.377 0.000 2.246 171 R HA 0.210 4.551 4.340 0.001 0.000 0.332 171 R C -1.902 173.993 176.300 -0.675 0.000 0.974 171 R CA -1.936 53.913 56.100 -0.418 0.000 0.837 171 R CB 1.043 31.246 30.300 -0.162 0.000 1.145 171 R HN 0.570 nan 8.270 nan 0.000 0.467 172 P HA -0.201 nan 4.420 nan 0.000 0.221 172 P C 0.122 177.128 177.300 -0.489 0.000 1.141 172 P CA 1.521 64.130 63.100 -0.818 0.000 0.794 172 P CB 0.199 31.497 31.700 -0.670 0.000 0.764 173 H N -1.525 117.448 119.070 -0.162 0.000 2.542 173 H HA 0.140 4.697 4.556 0.001 0.000 0.283 173 H C -0.040 175.273 175.328 -0.026 0.000 1.059 173 H CA -0.528 55.481 56.048 -0.065 0.000 1.162 173 H CB 0.024 29.759 29.762 -0.045 0.000 1.539 173 H HN -0.006 nan 8.280 nan 0.000 0.543 174 D N 1.927 122.354 120.400 0.046 0.000 2.455 174 D HA -0.033 4.608 4.640 0.001 0.000 0.234 174 D C 0.404 176.770 176.300 0.110 0.000 1.224 174 D CA 0.101 54.150 54.000 0.081 0.000 0.999 174 D CB 0.066 40.900 40.800 0.057 0.000 1.072 174 D HN 0.577 nan 8.370 nan 0.000 0.514 175 N N 1.585 120.362 118.700 0.130 0.000 2.328 175 N HA -0.070 4.670 4.740 0.001 0.000 0.247 175 N C -0.146 175.432 175.510 0.114 0.000 1.165 175 N CA -0.648 52.468 53.050 0.110 0.000 0.873 175 N CB -0.476 38.067 38.487 0.093 0.000 1.125 175 N HN 0.265 nan 8.380 nan 0.000 0.513 176 Y N 1.010 121.347 120.300 0.061 0.000 2.597 176 Y HA 0.279 4.830 4.550 0.002 0.000 0.336 176 Y C -0.403 175.531 175.900 0.057 0.000 1.216 176 Y CA -0.291 57.854 58.100 0.074 0.000 1.463 176 Y CB 0.815 39.344 38.460 0.115 0.000 1.303 176 Y HN -0.071 nan 8.280 nan 0.000 0.576 177 V N 7.807 127.257 119.914 -0.774 0.000 2.357 177 V HA 0.156 4.277 4.120 0.001 0.000 0.284 177 V C -0.041 175.733 176.094 -0.534 0.000 1.018 177 V CA -1.120 60.892 62.300 -0.480 0.000 0.841 177 V CB 1.192 32.853 31.823 -0.270 0.000 0.991 177 V HN 0.700 nan 8.190 nan 0.000 0.437 178 L N 5.179 126.304 121.223 -0.163 0.000 2.791 178 L HA 0.024 4.365 4.340 0.001 0.000 0.276 178 L C 0.735 177.612 176.870 0.012 0.000 1.136 178 L CA 0.510 55.363 54.840 0.021 0.000 1.008 178 L CB -0.515 41.538 42.059 -0.009 0.000 1.348 178 L HN 0.672 nan 8.230 nan 0.000 0.476 179 K N 2.456 122.901 120.400 0.075 0.000 2.117 179 K HA 0.203 4.524 4.320 0.001 0.000 0.240 179 K C 0.102 176.761 176.600 0.099 0.000 1.031 179 K CA -0.557 55.768 56.287 0.063 0.000 0.909 179 K CB 0.706 33.254 32.500 0.080 0.000 1.097 179 K HN 0.406 nan 8.250 nan 0.000 0.492 180 E N -0.189 120.054 120.200 0.071 0.000 2.259 180 E HA 0.208 4.559 4.350 0.001 0.000 0.281 180 E C 0.209 176.861 176.600 0.087 0.000 1.027 180 E CA 0.326 56.768 56.400 0.070 0.000 0.838 180 E CB 0.542 30.270 29.700 0.046 0.000 1.066 180 E HN 0.693 nan 8.360 nan 0.000 0.401 181 G N 3.844 112.700 108.800 0.094 0.000 2.175 181 G HA2 -0.209 3.752 3.960 0.001 0.000 0.244 181 G HA3 -0.209 3.752 3.960 0.001 0.000 0.244 181 G C -0.231 174.747 174.900 0.129 0.000 0.982 181 G CA 0.007 45.166 45.100 0.097 0.000 0.641 181 G HN 0.623 nan 8.290 nan 0.000 0.527 182 D N 0.033 120.539 120.400 0.176 0.000 2.389 182 D HA 0.500 5.141 4.640 0.001 0.000 0.247 182 D C 0.081 176.521 176.300 0.235 0.000 1.128 182 D CA 0.162 54.312 54.000 0.249 0.000 0.884 182 D CB 1.811 42.879 40.800 0.446 0.000 1.194 182 D HN 0.125 nan 8.370 nan 0.000 0.441 183 V N 4.048 124.041 119.914 0.133 0.000 2.487 183 V HA 0.499 4.620 4.120 0.001 0.000 0.298 183 V C -0.943 175.144 176.094 -0.011 0.000 1.028 183 V CA -0.496 61.864 62.300 0.100 0.000 0.860 183 V CB 0.848 32.703 31.823 0.054 0.000 0.991 183 V HN 0.386 nan 8.190 nan 0.000 0.427 184 F N 3.044 122.993 119.950 -0.002 0.000 2.599 184 F HA 0.792 5.319 4.527 0.001 0.000 0.311 184 F C 0.187 175.931 175.800 -0.093 0.000 1.076 184 F CA -0.618 57.352 58.000 -0.051 0.000 0.937 184 F CB 2.211 41.207 39.000 -0.006 0.000 1.282 184 F HN 0.488 nan 8.300 nan 0.000 0.460 185 A N 4.094 126.904 122.820 -0.016 0.000 2.273 185 A HA 0.776 5.096 4.320 0.001 0.000 0.315 185 A C -0.894 176.682 177.584 -0.014 0.000 1.256 185 A CA -0.466 51.496 52.037 -0.125 0.000 0.851 185 A CB 0.161 18.834 19.000 -0.544 0.000 1.172 185 A HN 0.663 nan 8.150 nan 0.000 0.508 186 I N 2.456 123.068 120.570 0.071 0.000 2.353 186 I HA 0.375 4.546 4.170 0.001 0.000 0.293 186 I C 0.231 176.402 176.117 0.090 0.000 0.992 186 I CA -0.086 61.267 61.300 0.088 0.000 1.268 186 I CB 1.526 39.568 38.000 0.071 0.000 1.387 186 I HN 0.828 nan 8.210 nan 0.000 0.478 187 E N 7.741 128.015 120.200 0.124 0.000 2.649 187 E HA 0.355 4.706 4.350 0.001 0.000 0.310 187 E C -2.972 173.720 176.600 0.153 0.000 1.036 187 E CA -1.753 54.709 56.400 0.104 0.000 0.772 187 E CB 1.577 31.342 29.700 0.108 0.000 1.513 187 E HN 0.197 nan 8.360 nan 0.000 0.384 188 P HA 0.229 nan 4.420 nan 0.000 0.285 188 P C -1.003 176.380 177.300 0.139 0.000 1.259 188 P CA -0.252 62.951 63.100 0.172 0.000 0.794 188 P CB 0.493 32.261 31.700 0.113 0.000 0.940 189 F N 1.737 121.710 119.950 0.039 0.000 2.469 189 F HA 0.610 5.137 4.527 0.001 0.000 0.332 189 F C 0.746 176.541 175.800 -0.008 0.000 1.103 189 F CA -0.583 57.420 58.000 0.005 0.000 0.979 189 F CB 1.903 40.894 39.000 -0.015 0.000 1.137 189 F HN 0.315 nan 8.300 nan 0.000 0.463 190 A N 1.919 124.815 122.820 0.126 0.000 2.384 190 A HA 0.868 5.188 4.320 0.001 0.000 0.312 190 A C -0.665 176.894 177.584 -0.043 0.000 1.113 190 A CA -0.624 51.428 52.037 0.025 0.000 0.779 190 A CB 2.026 20.983 19.000 -0.073 0.000 1.307 190 A HN 0.650 nan 8.150 nan 0.000 0.436 191 T N -0.267 114.263 114.554 -0.039 0.000 2.886 191 T HA 0.429 4.780 4.350 0.001 0.000 0.330 191 T C 0.196 174.915 174.700 0.032 0.000 1.488 191 T CA 0.067 62.138 62.100 -0.048 0.000 1.054 191 T CB 0.750 69.612 68.868 -0.010 0.000 1.348 191 T HN 1.074 nan 8.240 nan 0.000 0.489 192 I N 0.699 121.286 120.570 0.028 0.000 3.860 192 I HA 0.452 4.622 4.170 0.001 0.000 0.319 192 I C 1.363 177.518 176.117 0.065 0.000 1.279 192 I CA -0.325 61.049 61.300 0.122 0.000 1.220 192 I CB -0.568 37.510 38.000 0.130 0.000 1.027 192 I HN 0.561 nan 8.210 nan 0.000 0.428 193 G N 1.470 110.286 108.800 0.026 0.000 2.679 193 G HA2 0.239 4.199 3.960 0.001 0.000 0.158 193 G HA3 0.239 4.199 3.960 0.001 0.000 0.158 193 G C 1.214 176.124 174.900 0.017 0.000 1.702 193 G CA 0.664 45.772 45.100 0.013 0.000 1.041 193 G HN 0.358 nan 8.290 nan 0.000 0.507 194 A N -2.445 120.377 122.820 0.003 0.000 1.984 194 A HA 0.468 4.789 4.320 0.001 0.000 0.214 194 A C 1.858 179.443 177.584 0.002 0.000 1.173 194 A CA 1.618 53.655 52.037 0.001 0.000 0.673 194 A CB -0.203 18.791 19.000 -0.010 0.000 0.830 194 A HN 2.255 nan 8.150 nan 0.000 0.453 195 G N -1.486 107.311 108.800 -0.005 0.000 2.143 195 G HA2 -0.140 3.821 3.960 0.001 0.000 0.175 195 G HA3 -0.140 3.821 3.960 0.001 0.000 0.175 195 G C -0.102 174.775 174.900 -0.037 0.000 1.004 195 G CA 0.311 45.407 45.100 -0.007 0.000 0.671 195 G HN 0.829 nan 8.290 nan 0.000 0.512 196 Q N -0.364 119.406 119.800 -0.050 0.000 2.451 196 Q HA 0.736 5.077 4.340 0.001 0.000 0.281 196 Q C -0.480 175.464 176.000 -0.092 0.000 1.099 196 Q CA -0.551 55.207 55.803 -0.075 0.000 0.806 196 Q CB 3.107 31.811 28.738 -0.057 0.000 1.419 196 Q HN 0.970 nan 8.270 nan 0.000 0.427 197 V N 0.904 120.745 119.914 -0.122 0.000 2.769 197 V HA 0.795 4.916 4.120 0.001 0.000 0.312 197 V C -0.480 175.548 176.094 -0.110 0.000 1.061 197 V CA -0.718 61.506 62.300 -0.127 0.000 0.931 197 V CB 1.464 33.176 31.823 -0.184 0.000 1.010 197 V HN 0.817 nan 8.190 nan 0.000 0.433 198 I N -0.076 120.438 120.570 -0.093 0.000 2.957 198 I HA 0.721 4.891 4.170 0.001 0.000 0.310 198 I C -0.416 175.650 176.117 -0.084 0.000 1.063 198 I CA -0.865 60.386 61.300 -0.083 0.000 1.033 198 I CB 2.365 40.325 38.000 -0.066 0.000 1.230 198 I HN 0.693 nan 8.210 nan 0.000 0.447 199 E N 2.959 123.111 120.200 -0.081 0.000 2.283 199 E HA 0.498 4.848 4.350 0.001 0.000 0.278 199 E C -0.838 175.717 176.600 -0.076 0.000 1.027 199 E CA -0.730 55.622 56.400 -0.079 0.000 0.843 199 E CB 2.181 31.827 29.700 -0.090 0.000 1.062 199 E HN 0.553 nan 8.360 nan 0.000 0.401 200 V N 0.378 120.249 119.914 -0.073 0.000 2.789 200 V HA 0.551 4.672 4.120 0.001 0.000 0.311 200 V C -2.767 173.277 176.094 -0.083 0.000 1.073 200 V CA -2.932 59.324 62.300 -0.074 0.000 0.921 200 V CB 1.616 33.398 31.823 -0.069 0.000 1.009 200 V HN 0.450 nan 8.190 nan 0.000 0.426 201 P HA 0.371 nan 4.420 nan 0.000 0.272 201 P C -2.389 174.853 177.300 -0.096 0.000 1.240 201 P CA -0.628 62.410 63.100 -0.103 0.000 0.791 201 P CB 0.037 31.679 31.700 -0.096 0.000 0.978 202 P HA 0.206 nan 4.420 nan 0.000 0.297 202 P C -1.009 176.180 177.300 -0.185 0.000 1.307 202 P CA -0.213 62.794 63.100 -0.156 0.000 0.773 202 P CB 0.581 32.164 31.700 -0.194 0.000 1.265 203 T N 1.095 115.488 114.554 -0.268 0.000 2.947 203 T HA 0.324 4.675 4.350 0.001 0.000 0.337 203 T C 1.170 175.582 174.700 -0.480 0.000 1.139 203 T CA -0.376 61.481 62.100 -0.405 0.000 0.992 203 T CB 0.009 68.576 68.868 -0.501 0.000 1.043 203 T HN 0.207 nan 8.240 nan 0.000 0.498 204 L N 1.934 122.946 121.223 -0.351 0.000 2.253 204 L HA 0.366 4.707 4.340 0.001 0.000 0.205 204 L C 0.608 177.303 176.870 -0.291 0.000 1.078 204 L CA 0.605 55.307 54.840 -0.231 0.000 0.805 204 L CB -0.152 41.836 42.059 -0.119 0.000 0.963 204 L HN 0.486 nan 8.230 nan 0.000 0.459 205 I N -1.327 118.980 120.570 -0.439 0.000 2.488 205 I HA 0.272 4.443 4.170 0.001 0.000 0.299 205 I C -0.785 174.923 176.117 -0.682 0.000 0.984 205 I CA -0.297 60.714 61.300 -0.481 0.000 1.250 205 I CB 1.128 38.862 38.000 -0.442 0.000 1.389 205 I HN -0.161 nan 8.210 nan 0.000 0.488 206 Y N 3.882 123.775 120.300 -0.678 0.000 2.644 206 Y HA 0.708 5.258 4.550 0.001 0.000 0.338 206 Y C -0.415 175.049 175.900 -0.728 0.000 1.119 206 Y CA -0.998 56.690 58.100 -0.687 0.000 1.060 206 Y CB 2.099 40.038 38.460 -0.869 0.000 1.294 206 Y HN 0.455 nan 8.280 nan 0.000 0.472 207 M N 1.499 121.094 119.600 -0.009 0.000 2.322 207 M HA 0.394 4.875 4.480 0.001 0.000 0.285 207 M C -1.979 174.619 176.300 0.496 0.000 1.119 207 M CA -0.598 54.880 55.300 0.296 0.000 0.953 207 M CB 1.338 34.136 32.600 0.331 0.000 1.701 207 M HN 0.620 nan 8.290 nan 0.000 0.479 208 Y N 4.393 125.008 120.300 0.525 0.000 2.511 208 Y HA 0.385 4.936 4.550 0.001 0.000 0.347 208 Y C 0.274 176.310 175.900 0.227 0.000 1.257 208 Y CA 1.286 59.596 58.100 0.350 0.000 1.469 208 Y CB 1.059 39.677 38.460 0.263 0.000 1.353 208 Y HN 0.598 nan 8.280 nan 0.000 0.617 209 V N 2.210 121.610 119.914 -0.857 0.000 3.219 209 V HA 0.478 4.599 4.120 0.001 0.000 0.214 209 V C -0.337 175.243 176.094 -0.856 0.000 1.433 209 V CA 0.416 62.337 62.300 -0.631 0.000 1.301 209 V CB 0.221 31.902 31.823 -0.237 0.000 1.160 209 V HN 0.801 nan 8.190 nan 0.000 0.505 210 R N 0.125 120.091 120.500 -0.890 0.000 2.664 210 R HA 0.345 4.686 4.340 0.001 0.000 0.266 210 R C -1.902 174.359 176.300 -0.064 0.000 1.046 210 R CA -0.466 55.401 56.100 -0.388 0.000 0.885 210 R CB 1.719 31.905 30.300 -0.190 0.000 1.254 210 R HN 0.324 nan 8.270 nan 0.000 0.465 211 D N 2.293 122.760 120.400 0.111 0.000 2.339 211 D HA 0.189 4.830 4.640 0.001 0.000 0.256 211 D C -1.154 175.185 176.300 0.065 0.000 1.214 211 D CA 0.450 54.541 54.000 0.152 0.000 0.877 211 D CB 1.579 42.452 40.800 0.121 0.000 1.111 211 D HN 0.245 nan 8.370 nan 0.000 0.478 212 V N 5.919 125.871 119.914 0.064 0.000 2.443 212 V HA 0.382 4.502 4.120 0.001 0.000 0.293 212 V C -2.461 173.646 176.094 0.021 0.000 1.021 212 V CA -2.013 60.305 62.300 0.031 0.000 0.848 212 V CB 2.178 34.017 31.823 0.026 0.000 0.998 212 V HN 0.378 nan 8.190 nan 0.000 0.424 213 P HA 0.107 nan 4.420 nan 0.000 0.260 213 P C -0.416 176.885 177.300 0.002 0.000 1.207 213 P CA 0.434 63.533 63.100 -0.003 0.000 0.780 213 P CB 0.835 32.531 31.700 -0.006 0.000 0.789 214 V N 5.605 125.520 119.914 0.001 0.000 2.713 214 V HA 0.284 4.404 4.120 0.001 0.000 0.307 214 V C 1.807 177.903 176.094 0.004 0.000 1.052 214 V CA -0.637 61.667 62.300 0.008 0.000 0.967 214 V CB 1.892 33.725 31.823 0.017 0.000 1.019 214 V HN 0.426 nan 8.190 nan 0.000 0.459 215 R N 1.159 121.666 120.500 0.010 0.000 2.080 215 R HA 0.140 4.481 4.340 0.001 0.000 0.222 215 R C 0.376 176.687 176.300 0.020 0.000 1.107 215 R CA 0.509 56.616 56.100 0.012 0.000 0.980 215 R CB -0.407 29.900 30.300 0.011 0.000 0.879 215 R HN 0.488 nan 8.270 nan 0.000 0.439 216 V N 2.084 122.014 119.914 0.026 0.000 2.637 216 V HA 0.054 4.175 4.120 0.001 0.000 0.296 216 V C 1.721 177.848 176.094 0.054 0.000 1.046 216 V CA 0.248 62.571 62.300 0.037 0.000 1.066 216 V CB 1.177 33.023 31.823 0.037 0.000 0.968 216 V HN 0.291 nan 8.190 nan 0.000 0.483 217 A N 3.742 126.606 122.820 0.073 0.000 1.841 217 A HA -0.230 4.091 4.320 0.001 0.000 0.216 217 A C 2.049 179.761 177.584 0.213 0.000 1.199 217 A CA 2.104 54.219 52.037 0.129 0.000 0.621 217 A CB -0.619 18.460 19.000 0.132 0.000 0.835 217 A HN 0.871 nan 8.150 nan 0.000 0.445 218 Q N -0.159 119.739 119.800 0.163 0.000 2.124 218 Q HA -0.024 4.316 4.340 0.001 0.000 0.202 218 Q C 1.996 178.093 176.000 0.161 0.000 0.977 218 Q CA 2.238 58.144 55.803 0.171 0.000 0.850 218 Q CB -0.736 28.046 28.738 0.073 0.000 0.901 218 Q HN 0.559 nan 8.270 nan 0.000 0.429 219 A N 0.847 123.728 122.820 0.102 0.000 1.873 219 A HA -0.288 4.033 4.320 0.001 0.000 0.218 219 A C 2.205 179.831 177.584 0.070 0.000 1.193 219 A CA 2.034 54.114 52.037 0.073 0.000 0.629 219 A CB -0.846 18.186 19.000 0.053 0.000 0.826 219 A HN 0.489 nan 8.150 nan 0.000 0.447 220 R N -1.801 118.731 120.500 0.053 0.000 2.117 220 R HA -0.178 4.163 4.340 0.001 0.000 0.243 220 R C 1.749 177.994 176.300 -0.092 0.000 1.143 220 R CA 2.072 58.150 56.100 -0.036 0.000 0.968 220 R CB -0.400 29.843 30.300 -0.094 0.000 0.863 220 R HN 0.531 nan 8.270 nan 0.000 0.444 221 F N -0.473 119.461 119.950 -0.027 0.000 2.335 221 F HA -0.053 4.475 4.527 0.001 0.000 0.296 221 F C 1.944 177.706 175.800 -0.062 0.000 1.091 221 F CA 0.444 58.418 58.000 -0.043 0.000 1.399 221 F CB -0.128 38.851 39.000 -0.036 0.000 1.067 221 F HN 0.070 nan 8.300 nan 0.000 0.520 222 L N -0.089 121.216 121.223 0.136 0.000 2.046 222 L HA -0.151 4.190 4.340 0.001 0.000 0.208 222 L C 2.188 179.043 176.870 -0.024 0.000 1.077 222 L CA 1.435 56.300 54.840 0.041 0.000 0.747 222 L CB -0.882 41.206 42.059 0.049 0.000 0.896 222 L HN 0.174 nan 8.230 nan 0.000 0.432 223 L N 0.402 121.620 121.223 -0.008 0.000 1.955 223 L HA -0.152 4.189 4.340 0.001 0.000 0.213 223 L C 2.479 179.278 176.870 -0.117 0.000 1.072 223 L CA 2.417 57.240 54.840 -0.028 0.000 0.755 223 L CB -1.244 40.816 42.059 0.001 0.000 0.888 223 L HN 0.247 nan 8.230 nan 0.000 0.432 224 A N -0.936 121.812 122.820 -0.120 0.000 2.131 224 A HA -0.233 4.088 4.320 0.001 0.000 0.220 224 A C 2.412 179.896 177.584 -0.166 0.000 1.158 224 A CA 1.887 53.831 52.037 -0.155 0.000 0.665 224 A CB -0.711 18.199 19.000 -0.151 0.000 0.795 224 A HN 0.620 nan 8.150 nan 0.000 0.460 225 K N -0.348 119.959 120.400 -0.155 0.000 2.005 225 K HA -0.034 4.287 4.320 0.001 0.000 0.206 225 K C 1.796 178.169 176.600 -0.377 0.000 1.044 225 K CA 1.229 57.385 56.287 -0.219 0.000 0.942 225 K CB -0.308 32.074 32.500 -0.197 0.000 0.727 225 K HN 0.328 nan 8.250 nan 0.000 0.439 226 I N 2.011 122.334 120.570 -0.411 0.000 2.145 226 I HA -0.362 3.809 4.170 0.001 0.000 0.244 226 I C 2.326 178.188 176.117 -0.425 0.000 1.075 226 I CA 1.711 62.690 61.300 -0.535 0.000 1.332 226 I CB -0.110 37.667 38.000 -0.372 0.000 1.033 226 I HN 0.210 nan 8.210 nan 0.000 0.410 227 K N 0.147 120.295 120.400 -0.419 0.000 2.020 227 K HA -0.258 4.063 4.320 0.001 0.000 0.212 227 K C 2.167 178.584 176.600 -0.304 0.000 1.050 227 K CA 2.210 58.208 56.287 -0.482 0.000 0.929 227 K CB -0.260 31.977 32.500 -0.439 0.000 0.714 227 K HN 0.440 nan 8.250 nan 0.000 0.443 228 R N 0.606 120.958 120.500 -0.247 0.000 2.073 228 R HA -0.053 4.287 4.340 0.001 0.000 0.229 228 R C 1.627 177.845 176.300 -0.137 0.000 1.120 228 R CA 1.564 57.561 56.100 -0.171 0.000 0.967 228 R CB -0.246 29.971 30.300 -0.139 0.000 0.862 228 R HN 0.193 nan 8.270 nan 0.000 0.436 229 E N -0.478 119.597 120.200 -0.209 0.000 2.216 229 E HA -0.004 4.346 4.350 0.001 0.000 0.192 229 E C 1.209 177.905 176.600 0.161 0.000 0.973 229 E CA 0.514 56.843 56.400 -0.118 0.000 0.851 229 E CB 0.192 29.726 29.700 -0.275 0.000 0.804 229 E HN 0.333 nan 8.360 nan 0.000 0.477 230 Y N -0.077 120.203 120.300 -0.033 0.000 2.464 230 Y HA 0.280 4.831 4.550 0.001 0.000 0.288 230 Y C 1.644 177.584 175.900 0.068 0.000 1.133 230 Y CA 0.517 58.653 58.100 0.061 0.000 1.223 230 Y CB -0.490 37.939 38.460 -0.052 0.000 1.187 230 Y HN 0.060 nan 8.280 nan 0.000 0.539 231 G N 0.632 109.498 108.800 0.111 0.000 2.552 231 G HA2 -0.364 3.596 3.960 0.001 0.000 0.265 231 G HA3 -0.364 3.596 3.960 0.001 0.000 0.265 231 G C 1.155 176.183 174.900 0.214 0.000 1.234 231 G CA 1.064 46.190 45.100 0.042 0.000 0.944 231 G HN 0.400 nan 8.290 nan 0.000 0.568 232 T N -0.327 114.334 114.554 0.178 0.000 2.962 232 T HA 0.218 4.569 4.350 0.001 0.000 0.270 232 T C 1.598 176.444 174.700 0.244 0.000 1.088 232 T CA 1.376 63.624 62.100 0.247 0.000 1.127 232 T CB -0.205 68.755 68.868 0.152 0.000 0.883 232 T HN 0.614 nan 8.240 nan 0.000 0.493 233 L N 2.912 124.275 121.223 0.233 0.000 2.417 233 L HA 0.326 4.667 4.340 0.001 0.000 0.268 233 L C -1.942 175.119 176.870 0.318 0.000 1.158 233 L CA -2.244 52.732 54.840 0.226 0.000 0.819 233 L CB 0.191 42.359 42.059 0.181 0.000 1.112 233 L HN 0.044 nan 8.230 nan 0.000 0.458 234 P HA 0.210 nan 4.420 nan 0.000 0.274 234 P C -1.211 176.168 177.300 0.132 0.000 1.231 234 P CA -0.078 63.117 63.100 0.159 0.000 0.790 234 P CB 0.793 32.445 31.700 -0.080 0.000 0.951 235 F N -0.800 119.018 119.950 -0.220 0.000 2.654 235 F HA 0.870 5.398 4.527 0.001 0.000 0.334 235 F C -0.674 174.691 175.800 -0.726 0.000 1.078 235 F CA -1.602 55.948 58.000 -0.751 0.000 0.986 235 F CB 0.751 39.389 39.000 -0.604 0.000 1.362 235 F HN 0.363 nan 8.300 nan 0.000 0.498 236 A N 0.151 122.327 122.820 -1.073 0.000 2.299 236 A HA 0.454 4.774 4.320 0.001 0.000 0.332 236 A C -0.466 177.070 177.584 -0.080 0.000 1.131 236 A CA -0.581 51.075 52.037 -0.634 0.000 0.844 236 A CB 0.513 18.991 19.000 -0.871 0.000 1.251 236 A HN 1.025 nan 8.150 nan 0.000 0.486 237 Y N 0.658 120.958 120.300 0.001 0.000 2.337 237 Y HA -0.027 4.524 4.550 0.001 0.000 0.293 237 Y C 2.137 178.156 175.900 0.198 0.000 1.123 237 Y CA 1.917 60.133 58.100 0.194 0.000 1.201 237 Y CB -0.094 38.502 38.460 0.225 0.000 1.011 237 Y HN 0.743 nan 8.280 nan 0.000 0.545 238 R N -0.613 119.950 120.500 0.104 0.000 2.159 238 R HA -0.189 4.151 4.340 0.001 0.000 0.237 238 R C 1.237 177.676 176.300 0.232 0.000 1.131 238 R CA 1.833 57.983 56.100 0.085 0.000 0.982 238 R CB -0.524 29.881 30.300 0.175 0.000 0.868 238 R HN 0.443 nan 8.270 nan 0.000 0.453 239 W N -0.006 121.347 121.300 0.089 0.000 2.678 239 W HA 0.079 4.740 4.660 0.001 0.000 0.256 239 W C 1.244 177.852 176.519 0.148 0.000 1.280 239 W CA 0.330 57.744 57.345 0.115 0.000 1.345 239 W CB -0.115 29.421 29.460 0.126 0.000 1.118 239 W HN 0.113 nan 8.180 nan 0.000 0.629 240 L N -0.435 120.982 121.223 0.323 0.000 2.766 240 L HA 0.126 4.467 4.340 0.001 0.000 0.242 240 L C 1.953 178.854 176.870 0.051 0.000 1.136 240 L CA 0.075 55.039 54.840 0.208 0.000 0.933 240 L CB -0.369 41.840 42.059 0.249 0.000 1.241 240 L HN -0.145 nan 8.230 nan 0.000 0.522 241 Q N 0.948 120.712 119.800 -0.060 0.000 2.443 241 Q HA -0.190 4.151 4.340 0.001 0.000 0.213 241 Q C 1.495 177.475 176.000 -0.035 0.000 0.982 241 Q CA 1.667 57.392 55.803 -0.130 0.000 0.894 241 Q CB -0.096 28.505 28.738 -0.229 0.000 0.947 241 Q HN 0.779 nan 8.270 nan 0.000 0.480 242 N N -0.209 118.492 118.700 0.003 0.000 2.258 242 N HA -0.095 4.646 4.740 0.001 0.000 0.183 242 N C 0.917 176.432 175.510 0.009 0.000 1.029 242 N CA 0.477 53.532 53.050 0.007 0.000 0.857 242 N CB -0.219 38.275 38.487 0.012 0.000 1.008 242 N HN 0.042 nan 8.380 nan 0.000 0.433 243 D N 1.414 121.825 120.400 0.017 0.000 2.381 243 D HA -0.145 4.496 4.640 0.001 0.000 0.212 243 D C 0.874 177.176 176.300 0.003 0.000 0.988 243 D CA 1.143 55.148 54.000 0.008 0.000 0.942 243 D CB -0.088 40.720 40.800 0.013 0.000 0.882 243 D HN 0.588 nan 8.370 nan 0.000 0.480 244 M N -2.955 116.652 119.600 0.012 0.000 2.853 244 M HA 0.320 4.801 4.480 0.001 0.000 0.273 244 M C -3.189 173.127 176.300 0.026 0.000 1.128 244 M CA -1.573 53.735 55.300 0.015 0.000 0.814 244 M CB 2.018 34.631 32.600 0.020 0.000 1.667 244 M HN -0.421 nan 8.290 nan 0.000 0.519 245 P HA 0.105 nan 4.420 nan 0.000 0.275 245 P C 0.127 177.465 177.300 0.063 0.000 1.228 245 P CA 0.163 63.285 63.100 0.038 0.000 0.786 245 P CB 1.234 32.953 31.700 0.031 0.000 0.927 246 E N 2.783 123.030 120.200 0.079 0.000 2.154 246 E HA -0.322 4.028 4.350 0.001 0.000 0.240 246 E C 1.889 178.561 176.600 0.120 0.000 1.059 246 E CA 2.676 59.152 56.400 0.126 0.000 0.954 246 E CB -1.185 28.590 29.700 0.125 0.000 0.842 246 E HN 0.646 nan 8.360 nan 0.000 0.508 247 G N 0.457 109.309 108.800 0.087 0.000 2.599 247 G HA2 -0.417 3.544 3.960 0.001 0.000 0.219 247 G HA3 -0.417 3.544 3.960 0.001 0.000 0.219 247 G C 1.545 176.482 174.900 0.063 0.000 1.193 247 G CA 1.404 46.545 45.100 0.068 0.000 0.778 247 G HN 0.543 nan 8.290 nan 0.000 0.589 248 Q N -0.585 119.248 119.800 0.055 0.000 2.084 248 Q HA -0.071 4.270 4.340 0.001 0.000 0.202 248 Q C 2.502 178.538 176.000 0.061 0.000 0.978 248 Q CA 1.241 57.072 55.803 0.048 0.000 0.844 248 Q CB -0.224 28.535 28.738 0.035 0.000 0.898 248 Q HN 0.427 nan 8.270 nan 0.000 0.426 249 L N 1.299 122.571 121.223 0.082 0.000 1.956 249 L HA -0.267 4.074 4.340 0.001 0.000 0.216 249 L C 1.922 178.855 176.870 0.106 0.000 1.073 249 L CA 2.104 57.009 54.840 0.107 0.000 0.762 249 L CB -0.621 41.534 42.059 0.160 0.000 0.889 249 L HN 0.089 nan 8.230 nan 0.000 0.433 250 K N -0.531 119.946 120.400 0.128 0.000 2.030 250 K HA -0.285 4.036 4.320 0.001 0.000 0.222 250 K C 2.068 178.686 176.600 0.029 0.000 1.056 250 K CA 2.525 58.854 56.287 0.071 0.000 0.957 250 K CB -0.898 31.635 32.500 0.056 0.000 0.727 250 K HN 0.371 nan 8.250 nan 0.000 0.452 251 L N 0.505 121.750 121.223 0.035 0.000 2.013 251 L HA -0.281 4.060 4.340 0.001 0.000 0.212 251 L C 2.667 179.552 176.870 0.025 0.000 1.073 251 L CA 1.554 56.410 54.840 0.026 0.000 0.753 251 L CB -0.714 41.363 42.059 0.030 0.000 0.890 251 L HN 0.328 nan 8.230 nan 0.000 0.432 252 A N -0.080 122.760 122.820 0.033 0.000 1.948 252 A HA -0.182 4.139 4.320 0.001 0.000 0.220 252 A C 2.249 179.843 177.584 0.017 0.000 1.177 252 A CA 1.661 53.719 52.037 0.035 0.000 0.636 252 A CB -0.702 18.326 19.000 0.047 0.000 0.815 252 A HN 0.374 nan 8.150 nan 0.000 0.449 253 L N -1.349 119.864 121.223 -0.016 0.000 1.961 253 L HA -0.193 4.147 4.340 0.001 0.000 0.209 253 L C 2.563 179.407 176.870 -0.042 0.000 1.075 253 L CA 1.783 56.565 54.840 -0.096 0.000 0.749 253 L CB -0.715 41.171 42.059 -0.289 0.000 0.890 253 L HN 0.171 nan 8.230 nan 0.000 0.433 254 K N 0.245 120.633 120.400 -0.020 0.000 2.107 254 K HA -0.194 4.127 4.320 0.001 0.000 0.211 254 K C 2.016 178.631 176.600 0.024 0.000 1.049 254 K CA 2.190 58.486 56.287 0.014 0.000 0.927 254 K CB -1.121 31.387 32.500 0.013 0.000 0.714 254 K HN 0.403 nan 8.250 nan 0.000 0.452 255 T N 1.113 115.680 114.554 0.023 0.000 2.652 255 T HA -0.131 4.220 4.350 0.001 0.000 0.267 255 T C 1.877 176.599 174.700 0.037 0.000 1.039 255 T CA 1.482 63.598 62.100 0.028 0.000 1.153 255 T CB -0.430 68.455 68.868 0.029 0.000 0.863 255 T HN 0.079 nan 8.240 nan 0.000 0.428 256 L N 0.723 121.972 121.223 0.044 0.000 2.043 256 L HA -0.187 4.154 4.340 0.001 0.000 0.212 256 L C 2.866 179.783 176.870 0.079 0.000 1.075 256 L CA 1.718 56.598 54.840 0.067 0.000 0.752 256 L CB -0.630 41.479 42.059 0.084 0.000 0.891 256 L HN 0.381 nan 8.230 nan 0.000 0.432 257 E N 0.701 120.948 120.200 0.078 0.000 2.021 257 E HA -0.273 4.077 4.350 0.001 0.000 0.200 257 E C 2.179 178.824 176.600 0.075 0.000 1.015 257 E CA 1.694 58.154 56.400 0.101 0.000 0.824 257 E CB 0.054 29.813 29.700 0.098 0.000 0.762 257 E HN 0.328 nan 8.360 nan 0.000 0.454 258 K N -0.191 120.240 120.400 0.051 0.000 2.152 258 K HA -0.147 4.174 4.320 0.001 0.000 0.206 258 K C 2.102 178.720 176.600 0.029 0.000 1.048 258 K CA 0.933 57.241 56.287 0.035 0.000 0.933 258 K CB -0.155 32.360 32.500 0.025 0.000 0.721 258 K HN 0.189 nan 8.250 nan 0.000 0.447 259 A N 0.635 123.476 122.820 0.035 0.000 2.070 259 A HA -0.008 4.312 4.320 0.001 0.000 0.220 259 A C 1.599 179.195 177.584 0.020 0.000 1.159 259 A CA 1.440 53.495 52.037 0.029 0.000 0.656 259 A CB -0.544 18.480 19.000 0.039 0.000 0.800 259 A HN 0.466 nan 8.150 nan 0.000 0.453 260 G N -2.785 106.031 108.800 0.028 0.000 2.132 260 G HA2 0.023 3.984 3.960 0.001 0.000 0.228 260 G HA3 0.023 3.984 3.960 0.001 0.000 0.228 260 G C 0.874 175.770 174.900 -0.007 0.000 1.000 260 G CA 0.997 46.098 45.100 0.001 0.000 0.693 260 G HN 1.356 nan 8.290 nan 0.000 0.515 261 A N -0.634 122.211 122.820 0.042 0.000 1.887 261 A HA 0.694 5.015 4.320 0.001 0.000 0.210 261 A C 1.096 178.738 177.584 0.097 0.000 1.221 261 A CA 1.638 53.712 52.037 0.061 0.000 0.635 261 A CB -0.014 19.073 19.000 0.145 0.000 0.881 261 A HN 1.565 nan 8.150 nan 0.000 0.456 262 I N -4.550 116.132 120.570 0.187 0.000 2.465 262 I HA 0.646 4.817 4.170 0.001 0.000 0.291 262 I C -0.830 175.455 176.117 0.280 0.000 1.014 262 I CA -1.045 60.424 61.300 0.282 0.000 1.093 262 I CB 1.330 39.578 38.000 0.412 0.000 1.267 262 I HN 0.115 nan 8.210 nan 0.000 0.431 263 Y N 4.087 124.428 120.300 0.067 0.000 2.320 263 Y HA 0.787 5.338 4.550 0.002 0.000 0.324 263 Y C 0.488 176.316 175.900 -0.120 0.000 1.190 263 Y CA -0.900 57.151 58.100 -0.082 0.000 1.215 263 Y CB 1.856 40.188 38.460 -0.214 0.000 1.221 263 Y HN 0.842 nan 8.280 nan 0.000 0.486 264 G N 3.696 112.166 108.800 -0.550 0.000 2.379 264 G HA2 0.378 4.339 3.960 0.001 0.000 0.327 264 G HA3 0.378 4.339 3.960 0.001 0.000 0.327 264 G C -1.977 172.348 174.900 -0.959 0.000 1.145 264 G CA -0.463 44.201 45.100 -0.727 0.000 0.905 264 G HN 0.626 nan 8.290 nan 0.000 0.466 265 Y N 3.400 123.289 120.300 -0.686 0.000 2.958 265 Y HA 0.263 4.813 4.550 0.001 0.000 0.336 265 Y C -1.594 174.062 175.900 -0.406 0.000 1.160 265 Y CA -1.985 55.788 58.100 -0.544 0.000 1.292 265 Y CB 0.828 38.889 38.460 -0.665 0.000 1.306 265 Y HN 0.382 nan 8.280 nan 0.000 0.547 266 P HA -0.142 nan 4.420 nan 0.000 0.272 266 P C 0.275 177.587 177.300 0.020 0.000 1.225 266 P CA 0.190 63.201 63.100 -0.149 0.000 0.800 266 P CB 1.088 32.690 31.700 -0.164 0.000 0.894 267 V N 1.098 121.019 119.914 0.011 0.000 2.963 267 V HA 0.015 4.136 4.120 0.001 0.000 0.306 267 V C 0.853 176.959 176.094 0.020 0.000 1.077 267 V CA 0.251 62.595 62.300 0.073 0.000 1.124 267 V CB -0.213 31.632 31.823 0.036 0.000 0.987 267 V HN 0.265 nan 8.190 nan 0.000 0.487 268 L N 5.022 126.249 121.223 0.006 0.000 2.305 268 L HA 0.563 4.904 4.340 0.001 0.000 0.284 268 L C -0.084 176.748 176.870 -0.063 0.000 1.013 268 L CA -0.195 54.598 54.840 -0.079 0.000 0.819 268 L CB 1.259 43.200 42.059 -0.196 0.000 1.227 268 L HN 0.629 nan 8.230 nan 0.000 0.417 269 K N 3.498 123.855 120.400 -0.072 0.000 2.378 269 K HA 0.300 4.620 4.320 0.001 0.000 0.252 269 K C -0.616 175.945 176.600 -0.065 0.000 0.931 269 K CA -0.704 55.547 56.287 -0.060 0.000 0.794 269 K CB 2.095 34.560 32.500 -0.059 0.000 1.181 269 K HN 0.371 nan 8.250 nan 0.000 0.425 270 E N 4.473 124.640 120.200 -0.054 0.000 2.452 270 E HA -0.066 4.285 4.350 0.001 0.000 0.261 270 E C 0.954 177.526 176.600 -0.047 0.000 0.987 270 E CA 0.262 56.630 56.400 -0.053 0.000 0.926 270 E CB 0.653 30.330 29.700 -0.039 0.000 0.934 270 E HN 0.758 nan 8.360 nan 0.000 0.452 271 I N 4.408 124.950 120.570 -0.047 0.000 2.069 271 I HA -0.291 3.880 4.170 0.001 0.000 0.237 271 I C 1.649 177.748 176.117 -0.029 0.000 1.053 271 I CA 1.380 62.656 61.300 -0.040 0.000 1.311 271 I CB 0.121 38.097 38.000 -0.039 0.000 1.030 271 I HN 0.411 nan 8.210 nan 0.000 0.398 272 R N 1.643 122.129 120.500 -0.023 0.000 3.192 272 R HA 0.086 4.427 4.340 0.001 0.000 0.264 272 R C -0.122 176.170 176.300 -0.014 0.000 1.464 272 R CA -0.011 56.080 56.100 -0.015 0.000 1.309 272 R CB -0.593 29.701 30.300 -0.009 0.000 1.283 272 R HN 0.441 nan 8.270 nan 0.000 0.584 273 N N 0.400 119.088 118.700 -0.020 0.000 2.701 273 N HA -0.162 4.579 4.740 0.001 0.000 0.250 273 N C 0.160 175.661 175.510 -0.015 0.000 1.046 273 N CA 1.097 54.136 53.050 -0.018 0.000 0.733 273 N CB -0.759 37.719 38.487 -0.014 0.000 0.973 273 N HN 0.478 nan 8.380 nan 0.000 0.541 274 G N 0.052 108.840 108.800 -0.019 0.000 2.476 274 G HA2 0.464 4.424 3.960 0.001 0.000 0.269 274 G HA3 0.464 4.424 3.960 0.001 0.000 0.269 274 G C 0.735 175.605 174.900 -0.050 0.000 1.195 274 G CA -0.576 44.511 45.100 -0.023 0.000 0.843 274 G HN 0.192 nan 8.290 nan 0.000 0.545 275 I N 0.448 120.965 120.570 -0.089 0.000 2.813 275 I HA 0.023 4.194 4.170 0.001 0.000 0.287 275 I C 0.276 176.278 176.117 -0.193 0.000 1.196 275 I CA 0.126 61.314 61.300 -0.186 0.000 1.421 275 I CB 1.074 38.842 38.000 -0.386 0.000 1.365 275 I HN -0.041 nan 8.210 nan 0.000 0.591 276 V N 5.947 125.754 119.914 -0.178 0.000 2.380 276 V HA 0.552 4.673 4.120 0.001 0.000 0.286 276 V C 0.347 176.360 176.094 -0.136 0.000 1.015 276 V CA -0.692 61.552 62.300 -0.093 0.000 0.834 276 V CB 1.348 33.191 31.823 0.033 0.000 1.009 276 V HN 0.914 nan 8.190 nan 0.000 0.428 277 A N 4.779 127.495 122.820 -0.173 0.000 2.282 277 A HA 0.958 5.279 4.320 0.001 0.000 0.319 277 A C -0.386 177.089 177.584 -0.181 0.000 1.121 277 A CA -0.467 51.464 52.037 -0.177 0.000 0.836 277 A CB 1.548 20.470 19.000 -0.129 0.000 1.146 277 A HN 0.978 nan 8.150 nan 0.000 0.494 278 Q N -0.054 119.512 119.800 -0.389 0.000 2.545 278 Q HA 0.665 5.006 4.340 0.001 0.000 0.273 278 Q C -2.289 173.271 176.000 -0.733 0.000 0.975 278 Q CA -0.533 54.982 55.803 -0.481 0.000 0.876 278 Q CB 1.119 29.377 28.738 -0.800 0.000 1.472 278 Q HN 0.597 nan 8.270 nan 0.000 0.389 279 F N 0.497 120.304 119.950 -0.238 0.000 2.619 279 F HA 0.624 5.152 4.527 0.001 0.000 0.308 279 F C -0.729 174.970 175.800 -0.167 0.000 1.097 279 F CA -0.548 57.348 58.000 -0.173 0.000 0.953 279 F CB 2.652 41.554 39.000 -0.163 0.000 1.287 279 F HN 0.729 nan 8.300 nan 0.000 0.446 280 E N 1.687 121.920 120.200 0.056 0.000 2.352 280 E HA 0.472 4.823 4.350 0.001 0.000 0.280 280 E C -2.059 174.664 176.600 0.206 0.000 0.930 280 E CA -0.664 55.778 56.400 0.070 0.000 0.765 280 E CB 1.793 31.527 29.700 0.058 0.000 1.219 280 E HN 0.701 nan 8.360 nan 0.000 0.434 281 H N 0.521 119.632 119.070 0.069 0.000 2.946 281 H HA 0.517 5.073 4.556 0.001 0.000 0.365 281 H C -0.965 174.393 175.328 0.050 0.000 1.197 281 H CA -0.468 55.618 56.048 0.063 0.000 1.131 281 H CB 2.280 32.077 29.762 0.057 0.000 1.849 281 H HN 0.397 nan 8.280 nan 0.000 0.555 282 T N 2.765 117.407 114.554 0.147 0.000 2.888 282 T HA 0.626 4.977 4.350 0.001 0.000 0.284 282 T C 0.297 175.051 174.700 0.091 0.000 1.017 282 T CA -0.696 61.459 62.100 0.092 0.000 1.022 282 T CB 0.675 69.580 68.868 0.062 0.000 1.013 282 T HN 0.497 nan 8.240 nan 0.000 0.465 283 I N -0.578 120.059 120.570 0.111 0.000 3.145 283 I HA 0.698 4.869 4.170 0.001 0.000 0.313 283 I C -1.476 174.716 176.117 0.124 0.000 1.122 283 I CA -1.549 59.816 61.300 0.107 0.000 0.987 283 I CB 2.155 40.222 38.000 0.112 0.000 1.236 283 I HN 0.496 nan 8.210 nan 0.000 0.453 284 I N 3.555 124.188 120.570 0.104 0.000 2.439 284 I HA 0.284 4.455 4.170 0.001 0.000 0.285 284 I C -0.499 175.681 176.117 0.106 0.000 1.021 284 I CA -0.967 60.399 61.300 0.110 0.000 1.091 284 I CB 1.977 40.023 38.000 0.076 0.000 1.242 284 I HN 0.309 nan 8.210 nan 0.000 0.439 285 V N 6.474 126.470 119.914 0.138 0.000 2.397 285 V HA 0.110 4.231 4.120 0.001 0.000 0.262 285 V C 0.566 176.708 176.094 0.080 0.000 1.047 285 V CA 0.062 62.427 62.300 0.108 0.000 1.003 285 V CB -0.086 31.821 31.823 0.141 0.000 1.037 285 V HN 0.705 nan 8.190 nan 0.000 0.480 286 E N 3.237 123.470 120.200 0.055 0.000 2.227 286 E HA 0.301 4.652 4.350 0.001 0.000 0.268 286 E C 0.735 177.354 176.600 0.031 0.000 0.990 286 E CA -0.755 55.670 56.400 0.041 0.000 0.856 286 E CB 1.781 31.501 29.700 0.032 0.000 1.159 286 E HN 0.518 nan 8.360 nan 0.000 0.401 287 K N 1.014 121.429 120.400 0.025 0.000 1.987 287 K HA -0.292 4.029 4.320 0.001 0.000 0.232 287 K C 1.078 177.686 176.600 0.013 0.000 1.034 287 K CA 2.757 59.054 56.287 0.017 0.000 1.013 287 K CB -0.127 32.381 32.500 0.014 0.000 0.736 287 K HN 0.526 nan 8.250 nan 0.000 0.446 288 D N -1.267 119.140 120.400 0.012 0.000 2.369 288 D HA 0.034 4.675 4.640 0.001 0.000 0.211 288 D C 0.179 176.485 176.300 0.009 0.000 1.077 288 D CA 0.009 54.014 54.000 0.008 0.000 0.842 288 D CB 0.450 41.254 40.800 0.007 0.000 0.947 288 D HN 0.232 nan 8.370 nan 0.000 0.509 289 S N -1.077 114.631 115.700 0.014 0.000 2.636 289 S HA 0.616 5.087 4.470 0.001 0.000 0.268 289 S C -0.872 173.741 174.600 0.023 0.000 1.159 289 S CA -0.621 57.588 58.200 0.016 0.000 0.815 289 S CB 1.545 64.753 63.200 0.014 0.000 1.130 289 S HN 0.387 nan 8.310 nan 0.000 0.471 290 V N -0.882 119.048 119.914 0.027 0.000 2.628 290 V HA 0.746 4.866 4.120 0.001 0.000 0.306 290 V C -0.555 175.561 176.094 0.036 0.000 1.045 290 V CA -1.022 61.301 62.300 0.038 0.000 0.905 290 V CB 1.045 32.894 31.823 0.044 0.000 0.997 290 V HN 0.928 nan 8.190 nan 0.000 0.436 291 I N 3.359 123.952 120.570 0.038 0.000 2.365 291 I HA 0.384 4.554 4.170 0.001 0.000 0.291 291 I C -0.341 175.794 176.117 0.029 0.000 1.004 291 I CA -0.739 60.577 61.300 0.027 0.000 1.311 291 I CB 1.818 39.831 38.000 0.021 0.000 1.401 291 I HN 0.433 nan 8.210 nan 0.000 0.491 292 V N 5.601 125.524 119.914 0.016 0.000 2.288 292 V HA 0.025 4.146 4.120 0.001 0.000 0.266 292 V C 1.355 177.419 176.094 -0.049 0.000 1.048 292 V CA -0.224 62.075 62.300 -0.001 0.000 0.842 292 V CB 0.489 32.313 31.823 0.002 0.000 1.064 292 V HN 0.995 nan 8.190 nan 0.000 0.472 293 T N 0.813 115.349 114.554 -0.029 0.000 2.721 293 T HA -0.222 4.129 4.350 0.001 0.000 0.268 293 T C 1.311 175.960 174.700 -0.085 0.000 1.038 293 T CA 2.035 64.114 62.100 -0.035 0.000 1.145 293 T CB -0.484 68.383 68.868 -0.003 0.000 0.858 293 T HN 0.720 nan 8.240 nan 0.000 0.459 294 T N -1.077 113.374 114.554 -0.171 0.000 3.284 294 T HA 0.449 4.800 4.350 0.001 0.000 0.249 294 T C 0.131 174.560 174.700 -0.451 0.000 0.944 294 T CA -0.640 61.295 62.100 -0.274 0.000 0.919 294 T CB 0.055 68.750 68.868 -0.288 0.000 1.089 294 T HN 0.410 nan 8.240 nan 0.000 0.576 295 E N 0.000 120.039 120.200 -0.268 0.000 2.725 295 E HA 0.000 4.351 4.350 0.001 0.000 0.291 295 E CA 0.000 56.296 56.400 -0.174 0.000 0.976 295 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440