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 2wfk_1_E DATA FIRST_RESID -4 DATA SEQUENCE RWIRPRGAFG GLPSLKSSFV LSESTVPGTN ETVKTFLPYG SVINYYGYVK DATA SEQUENCE PGQAPDGLVD GNKKAYYLYV WIPAVIAEXG VRXISPTGEI GEPGDGDLVS DATA SEQUENCE DAFKAATPEE KSXPHWFDTW IRVERXSAIX PDQIAKAAKA KPVQKLDDDD DATA SEQUENCE DGDDTYKEER HNKYNSLTRI KIPNPPKSFD DLKNIDTKKL LVRGLYRISF DATA SEQUENCE TTYKPGEVKG SFVASVGLLF PPGIPGVSPL IHSNPEELQK QAIAAEESLK DATA SEQUENCE KAASD 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 -4 R HA 0.000 nan 4.340 nan 0.000 0.208 -4 R C 0.000 176.178 176.300 -0.203 0.000 0.893 -4 R CA 0.000 55.986 56.100 -0.189 0.000 0.921 -4 R CB 0.000 30.103 30.300 -0.329 0.000 0.687 -3 W N 2.692 123.992 121.300 -0.000 0.000 2.202 -3 W HA 0.556 5.217 4.660 0.001 0.000 0.332 -3 W C 0.560 177.078 176.519 -0.003 0.000 1.263 -3 W CA -0.222 57.125 57.345 0.003 0.000 1.223 -3 W CB 0.529 29.990 29.460 0.001 0.000 1.128 -3 W HN -0.113 nan 8.180 nan 0.000 0.573 -2 I N 2.190 122.944 120.570 0.306 0.000 2.646 -2 I HA 0.401 4.572 4.170 0.001 0.000 0.299 -2 I C -0.128 176.064 176.117 0.124 0.000 1.036 -2 I CA -1.484 59.911 61.300 0.158 0.000 1.074 -2 I CB 2.043 40.109 38.000 0.110 0.000 1.258 -2 I HN 0.296 nan 8.210 nan 0.000 0.430 -1 R N 5.164 125.701 120.500 0.061 0.000 2.294 -1 R HA 0.585 4.926 4.340 0.001 0.000 0.319 -1 R C -2.519 173.786 176.300 0.009 0.000 0.984 -1 R CA -1.267 54.842 56.100 0.015 0.000 0.861 -1 R CB 1.174 31.468 30.300 -0.010 0.000 1.104 -1 R HN 0.356 nan 8.270 nan 0.000 0.451 0 P HA 0.282 nan 4.420 nan 0.000 0.276 0 P C -0.015 177.279 177.300 -0.009 0.000 1.261 0 P CA -0.698 62.378 63.100 -0.040 0.000 0.800 0 P CB 0.836 32.501 31.700 -0.059 0.000 1.066 1 R N 0.183 120.636 120.500 -0.078 0.000 2.173 1 R HA 0.104 4.445 4.340 0.001 0.000 0.208 1 R C 1.163 177.416 176.300 -0.078 0.000 1.035 1 R CA 0.932 56.993 56.100 -0.063 0.000 1.004 1 R CB -0.783 29.361 30.300 -0.259 0.000 0.917 1 R HN 0.900 nan 8.270 nan 0.000 0.462 2 G N 1.121 109.799 108.800 -0.203 0.000 2.225 2 G HA2 -0.278 3.683 3.960 0.001 0.000 0.267 2 G HA3 -0.278 3.683 3.960 0.001 0.000 0.267 2 G C 0.381 174.803 174.900 -0.796 0.000 1.024 2 G CA 0.747 45.627 45.100 -0.367 0.000 0.784 2 G HN 0.672 nan 8.290 nan 0.000 0.507 3 A N -2.947 119.524 122.820 -0.582 0.000 3.044 3 A HA 0.080 4.400 4.320 0.001 0.000 0.278 3 A C 0.067 177.320 177.584 -0.552 0.000 1.407 3 A CA 1.109 52.860 52.037 -0.476 0.000 0.743 3 A CB -1.979 16.802 19.000 -0.366 0.000 1.040 3 A HN 1.606 nan 8.150 nan 0.000 0.491 4 F N -0.410 119.527 119.950 -0.022 0.000 2.507 4 F HA 0.627 5.155 4.527 0.001 0.000 0.325 4 F C 1.064 176.882 175.800 0.031 0.000 1.116 4 F CA -0.502 57.518 58.000 0.032 0.000 0.930 4 F CB 2.034 41.098 39.000 0.106 0.000 1.146 4 F HN 1.474 nan 8.300 nan 0.000 0.447 5 G N 2.157 111.124 108.800 0.278 0.000 2.638 5 G HA2 0.245 4.205 3.960 0.001 0.000 0.269 5 G HA3 0.245 4.205 3.960 0.001 0.000 0.269 5 G C 0.661 175.640 174.900 0.131 0.000 1.141 5 G CA 0.039 45.264 45.100 0.207 0.000 1.081 5 G HN 1.387 nan 8.290 nan 0.000 0.527 6 G N -0.139 108.725 108.800 0.107 0.000 2.461 6 G HA2 0.060 4.021 3.960 0.001 0.000 0.965 6 G HA3 0.060 4.021 3.960 0.001 0.000 0.965 6 G C 0.690 175.620 174.900 0.050 0.000 1.389 6 G CA 0.676 45.818 45.100 0.070 0.000 0.877 6 G HN 1.908 nan 8.290 nan 0.000 0.524 7 L N 2.274 123.517 121.223 0.033 0.000 2.361 7 L HA 0.508 4.848 4.340 0.001 0.000 0.278 7 L C -1.553 175.339 176.870 0.037 0.000 1.113 7 L CA -1.309 53.530 54.840 -0.003 0.000 0.849 7 L CB 0.435 42.489 42.059 -0.008 0.000 1.155 7 L HN 0.350 nan 8.230 nan 0.000 0.452 8 P HA 0.157 nan 4.420 nan 0.000 0.268 8 P C -0.644 176.691 177.300 0.058 0.000 1.205 8 P CA -0.120 63.022 63.100 0.070 0.000 0.771 8 P CB 0.483 32.234 31.700 0.085 0.000 0.858 9 S N 1.679 117.421 115.700 0.069 0.000 2.560 9 S HA 0.080 4.550 4.470 0.001 0.000 0.284 9 S C 0.253 174.894 174.600 0.069 0.000 1.327 9 S CA -0.369 57.874 58.200 0.072 0.000 1.055 9 S CB 0.033 63.281 63.200 0.078 0.000 0.868 9 S HN 0.379 nan 8.310 nan 0.000 0.506 10 L N 3.534 124.815 121.223 0.097 0.000 2.261 10 L HA 0.357 4.698 4.340 0.001 0.000 0.289 10 L C -0.281 176.705 176.870 0.194 0.000 1.059 10 L CA -0.171 54.752 54.840 0.138 0.000 0.816 10 L CB 0.385 42.538 42.059 0.157 0.000 1.191 10 L HN 0.641 nan 8.230 nan 0.000 0.431 11 K N 2.221 122.648 120.400 0.046 0.000 2.221 11 K HA 0.423 4.743 4.320 0.001 0.000 0.243 11 K C -0.019 176.318 176.600 -0.438 0.000 0.968 11 K CA -0.650 55.536 56.287 -0.168 0.000 0.846 11 K CB 1.883 34.314 32.500 -0.116 0.000 1.141 11 K HN 0.626 nan 8.250 nan 0.000 0.434 12 S N -0.406 114.769 115.700 -0.875 0.000 2.608 12 S HA -0.006 4.465 4.470 0.001 0.000 0.261 12 S C 0.893 175.370 174.600 -0.205 0.000 1.314 12 S CA -0.179 57.591 58.200 -0.717 0.000 0.992 12 S CB 0.965 63.785 63.200 -0.633 0.000 0.935 12 S HN 0.650 nan 8.310 nan 0.000 0.564 13 S N -0.182 115.509 115.700 -0.016 0.000 2.671 13 S HA 0.172 4.643 4.470 0.001 0.000 0.220 13 S C -0.185 174.598 174.600 0.306 0.000 0.951 13 S CA -0.618 57.624 58.200 0.069 0.000 0.932 13 S CB -0.897 62.338 63.200 0.058 0.000 0.777 13 S HN 0.635 nan 8.310 nan 0.000 0.508 14 F N 2.803 122.870 119.950 0.196 0.000 2.375 14 F HA 0.447 4.974 4.527 0.001 0.000 0.362 14 F C -0.196 175.681 175.800 0.128 0.000 1.129 14 F CA -0.926 57.155 58.000 0.136 0.000 1.154 14 F CB 0.734 39.759 39.000 0.042 0.000 1.205 14 F HN -0.094 nan 8.300 nan 0.000 0.513 15 V N 8.316 128.160 119.914 -0.116 0.000 2.470 15 V HA -0.014 4.107 4.120 0.001 0.000 0.276 15 V C 0.967 177.019 176.094 -0.071 0.000 1.040 15 V CA 0.174 62.328 62.300 -0.242 0.000 1.008 15 V CB 1.008 32.619 31.823 -0.353 0.000 0.990 15 V HN 0.895 nan 8.190 nan 0.000 0.477 16 L N 3.274 124.487 121.223 -0.017 0.000 2.221 16 L HA 0.211 4.552 4.340 0.001 0.000 0.202 16 L C 1.125 177.976 176.870 -0.033 0.000 1.074 16 L CA 0.839 55.712 54.840 0.054 0.000 0.795 16 L CB 0.307 42.399 42.059 0.056 0.000 0.960 16 L HN 0.709 nan 8.230 nan 0.000 0.458 17 S N -0.701 114.937 115.700 -0.104 0.000 2.569 17 S HA 0.551 5.021 4.470 0.001 0.000 0.280 17 S C -1.194 173.319 174.600 -0.144 0.000 1.111 17 S CA -0.526 57.616 58.200 -0.097 0.000 0.887 17 S CB 2.293 65.453 63.200 -0.067 0.000 1.095 17 S HN 0.189 nan 8.310 nan 0.000 0.476 18 E N 0.821 120.957 120.200 -0.107 0.000 2.354 18 E HA 0.580 4.931 4.350 0.001 0.000 0.283 18 E C -1.458 175.101 176.600 -0.069 0.000 0.938 18 E CA -0.452 55.883 56.400 -0.107 0.000 0.777 18 E CB 1.833 31.462 29.700 -0.119 0.000 1.222 18 E HN 0.859 nan 8.360 nan 0.000 0.423 19 S N 1.465 117.131 115.700 -0.057 0.000 2.688 19 S HA 0.658 5.129 4.470 0.001 0.000 0.275 19 S C -0.827 173.753 174.600 -0.032 0.000 1.175 19 S CA -0.759 57.417 58.200 -0.040 0.000 0.818 19 S CB 1.920 65.100 63.200 -0.035 0.000 1.157 19 S HN 0.329 nan 8.310 nan 0.000 0.482 20 T N 0.963 115.502 114.554 -0.025 0.000 2.949 20 T HA 0.744 5.095 4.350 0.001 0.000 0.287 20 T C -0.680 174.010 174.700 -0.017 0.000 1.034 20 T CA -0.387 61.701 62.100 -0.020 0.000 1.018 20 T CB 1.394 70.251 68.868 -0.018 0.000 1.135 20 T HN 1.538 nan 8.240 nan 0.000 0.532 21 V N 0.269 120.175 119.914 -0.014 0.000 2.380 21 V HA 0.554 4.675 4.120 0.001 0.000 0.286 21 V C -3.005 173.082 176.094 -0.011 0.000 1.015 21 V CA -2.823 59.469 62.300 -0.013 0.000 0.834 21 V CB 0.711 32.527 31.823 -0.011 0.000 1.009 21 V HN 0.533 nan 8.190 nan 0.000 0.428 22 P HA 0.237 nan 4.420 nan 0.000 0.265 22 P C 1.152 178.446 177.300 -0.009 0.000 1.187 22 P CA 2.020 65.114 63.100 -0.011 0.000 0.766 22 P CB 0.750 32.444 31.700 -0.011 0.000 0.820 23 G N 1.012 109.808 108.800 -0.008 0.000 2.179 23 G HA2 -0.194 3.767 3.960 0.001 0.000 0.257 23 G HA3 -0.194 3.767 3.960 0.001 0.000 0.257 23 G C 0.267 175.164 174.900 -0.006 0.000 1.010 23 G CA 0.536 45.632 45.100 -0.007 0.000 0.736 23 G HN 0.895 nan 8.290 nan 0.000 0.513 24 T N -3.965 110.586 114.554 -0.006 0.000 2.838 24 T HA 0.613 4.964 4.350 0.001 0.000 0.292 24 T C 0.714 175.412 174.700 -0.003 0.000 1.113 24 T CA -0.059 62.038 62.100 -0.004 0.000 1.008 24 T CB 1.505 70.371 68.868 -0.004 0.000 1.259 24 T HN -0.116 nan 8.240 nan 0.000 0.520 25 N N 0.339 119.038 118.700 -0.001 0.000 2.336 25 N HA 0.145 4.886 4.740 0.001 0.000 0.189 25 N C -0.083 175.428 175.510 0.001 0.000 1.113 25 N CA 0.170 53.220 53.050 -0.000 0.000 0.858 25 N CB 0.206 38.694 38.487 0.001 0.000 0.970 25 N HN 0.645 nan 8.380 nan 0.000 0.471 26 E N 0.276 120.477 120.200 0.002 0.000 2.313 26 E HA 0.232 4.582 4.350 0.001 0.000 0.272 26 E C 0.247 176.846 176.600 -0.001 0.000 1.038 26 E CA -0.117 56.286 56.400 0.005 0.000 0.863 26 E CB 1.338 31.042 29.700 0.007 0.000 1.060 26 E HN 0.065 nan 8.360 nan 0.000 0.402 27 T N -1.531 113.023 114.554 0.001 0.000 2.883 27 T HA 0.490 4.841 4.350 0.001 0.000 0.296 27 T C -1.002 173.693 174.700 -0.008 0.000 1.117 27 T CA -0.766 61.329 62.100 -0.010 0.000 1.006 27 T CB 1.422 70.279 68.868 -0.018 0.000 1.191 27 T HN 0.140 nan 8.240 nan 0.000 0.508 28 V N 2.906 122.807 119.914 -0.023 0.000 2.459 28 V HA 0.580 4.701 4.120 0.001 0.000 0.295 28 V C -0.334 175.719 176.094 -0.067 0.000 1.029 28 V CA -0.722 61.564 62.300 -0.024 0.000 0.874 28 V CB 1.643 33.454 31.823 -0.020 0.000 0.985 28 V HN 0.844 nan 8.190 nan 0.000 0.438 29 K N 2.918 123.269 120.400 -0.082 0.000 2.376 29 K HA 0.542 4.863 4.320 0.001 0.000 0.257 29 K C -0.806 175.638 176.600 -0.259 0.000 0.939 29 K CA -0.572 55.566 56.287 -0.248 0.000 0.809 29 K CB 2.245 34.506 32.500 -0.398 0.000 1.121 29 K HN 0.558 nan 8.250 nan 0.000 0.425 30 T N 3.442 117.822 114.554 -0.290 0.000 2.743 30 T HA 0.411 4.761 4.350 0.001 0.000 0.292 30 T C -0.477 174.072 174.700 -0.252 0.000 0.972 30 T CA -0.346 61.658 62.100 -0.158 0.000 0.967 30 T CB -0.032 68.792 68.868 -0.073 0.000 0.926 30 T HN 0.212 nan 8.240 nan 0.000 0.459 31 F N 2.191 122.154 119.950 0.022 0.000 2.425 31 F HA 0.497 5.025 4.527 0.001 0.000 0.331 31 F C 0.299 176.104 175.800 0.008 0.000 1.085 31 F CA -1.310 56.703 58.000 0.023 0.000 1.028 31 F CB 0.999 39.995 39.000 -0.006 0.000 1.177 31 F HN 0.289 nan 8.300 nan 0.000 0.487 32 L N 6.069 127.425 121.223 0.221 0.000 2.418 32 L HA 0.343 4.684 4.340 0.001 0.000 0.274 32 L C -2.454 174.390 176.870 -0.043 0.000 1.135 32 L CA -1.748 53.125 54.840 0.056 0.000 0.870 32 L CB -0.170 41.869 42.059 -0.032 0.000 1.154 32 L HN 0.256 nan 8.230 nan 0.000 0.462 33 P HA 0.098 nan 4.420 nan 0.000 0.272 33 P C -1.225 175.996 177.300 -0.132 0.000 1.240 33 P CA -0.027 63.023 63.100 -0.083 0.000 0.791 33 P CB 0.241 31.947 31.700 0.010 0.000 0.978 34 Y N -0.573 119.752 120.300 0.042 0.000 2.357 34 Y HA 0.175 4.726 4.550 0.001 0.000 0.340 34 Y C 2.233 178.152 175.900 0.031 0.000 1.260 34 Y CA 0.400 58.522 58.100 0.036 0.000 1.425 34 Y CB -0.050 38.434 38.460 0.039 0.000 1.326 34 Y HN 0.469 nan 8.280 nan 0.000 0.580 35 G N 0.527 109.455 108.800 0.214 0.000 2.418 35 G HA2 -0.101 3.860 3.960 0.001 0.000 0.217 35 G HA3 -0.101 3.860 3.960 0.001 0.000 0.217 35 G C -0.021 174.959 174.900 0.132 0.000 1.158 35 G CA 0.869 46.046 45.100 0.128 0.000 0.771 35 G HN 0.526 nan 8.290 nan 0.000 0.545 36 S N -1.272 114.521 115.700 0.154 0.000 2.547 36 S HA 0.684 5.154 4.470 0.001 0.000 0.281 36 S C -1.299 173.361 174.600 0.101 0.000 1.118 36 S CA -0.811 57.458 58.200 0.114 0.000 0.947 36 S CB 2.711 65.970 63.200 0.097 0.000 1.053 36 S HN 0.184 nan 8.310 nan 0.000 0.482 37 V N 3.222 123.190 119.914 0.090 0.000 2.588 37 V HA 0.627 4.747 4.120 0.001 0.000 0.304 37 V C -0.989 175.136 176.094 0.052 0.000 1.042 37 V CA -0.618 61.722 62.300 0.067 0.000 0.877 37 V CB 1.568 33.455 31.823 0.106 0.000 0.996 37 V HN 0.952 nan 8.190 nan 0.000 0.425 38 I N 4.765 125.356 120.570 0.034 0.000 2.433 38 I HA 0.577 4.748 4.170 0.001 0.000 0.292 38 I C -0.467 175.667 176.117 0.029 0.000 1.001 38 I CA -0.161 61.162 61.300 0.039 0.000 1.119 38 I CB 1.879 39.902 38.000 0.037 0.000 1.289 38 I HN 0.581 nan 8.210 nan 0.000 0.438 39 N N 6.654 125.375 118.700 0.035 0.000 2.405 39 N HA 0.303 5.043 4.740 0.001 0.000 0.299 39 N C -1.707 173.820 175.510 0.027 0.000 1.075 39 N CA -0.303 52.737 53.050 -0.017 0.000 0.884 39 N CB 1.888 40.373 38.487 -0.003 0.000 1.194 39 N HN 0.615 nan 8.380 nan 0.000 0.491 40 Y N 1.779 121.900 120.300 -0.298 0.000 2.338 40 Y HA 0.346 4.897 4.550 0.001 0.000 0.333 40 Y C -1.407 174.156 175.900 -0.561 0.000 0.968 40 Y CA -0.939 56.990 58.100 -0.286 0.000 1.123 40 Y CB 0.775 39.103 38.460 -0.221 0.000 1.165 40 Y HN 0.423 nan 8.280 nan 0.000 0.452 41 Y N 4.713 124.447 120.300 -0.943 0.000 2.335 41 Y HA 0.638 5.189 4.550 0.001 0.000 0.339 41 Y C 0.582 175.587 175.900 -1.492 0.000 0.987 41 Y CA -0.368 56.946 58.100 -1.309 0.000 1.140 41 Y CB 1.725 39.206 38.460 -1.632 0.000 1.173 41 Y HN 0.742 nan 8.280 nan 0.000 0.486 42 G N 1.705 109.576 108.800 -1.548 0.000 2.714 42 G HA2 0.519 4.479 3.960 0.001 0.000 0.292 42 G HA3 0.519 4.479 3.960 0.001 0.000 0.292 42 G C -2.466 172.136 174.900 -0.496 0.000 1.308 42 G CA -0.818 43.531 45.100 -1.253 0.000 0.964 42 G HN 0.419 nan 8.290 nan 0.000 0.484 43 Y N 0.384 120.530 120.300 -0.257 0.000 2.330 43 Y HA 0.465 5.015 4.550 0.001 0.000 0.324 43 Y C -0.908 175.008 175.900 0.027 0.000 1.093 43 Y CA -0.819 57.282 58.100 0.001 0.000 1.103 43 Y CB 1.928 40.394 38.460 0.008 0.000 1.183 43 Y HN 0.408 nan 8.280 nan 0.000 0.433 44 V N 7.103 126.782 119.914 -0.392 0.000 2.368 44 V HA 0.284 4.404 4.120 0.001 0.000 0.266 44 V C -0.155 175.649 176.094 -0.484 0.000 1.045 44 V CA -0.524 61.591 62.300 -0.309 0.000 0.899 44 V CB 0.799 32.440 31.823 -0.303 0.000 1.006 44 V HN 0.643 nan 8.190 nan 0.000 0.470 45 K N 6.990 127.282 120.400 -0.180 0.000 2.265 45 K HA 0.473 4.793 4.320 0.001 0.000 0.267 45 K C -2.695 173.891 176.600 -0.022 0.000 0.994 45 K CA -2.139 54.117 56.287 -0.051 0.000 0.860 45 K CB 1.710 34.317 32.500 0.178 0.000 1.099 45 K HN 0.321 nan 8.250 nan 0.000 0.448 46 P HA 0.005 nan 4.420 nan 0.000 0.264 46 P C 0.211 177.508 177.300 -0.005 0.000 1.193 46 P CA 0.825 63.906 63.100 -0.032 0.000 0.763 46 P CB 0.686 32.369 31.700 -0.028 0.000 0.810 47 G N 1.531 110.325 108.800 -0.010 0.000 2.159 47 G HA2 -0.263 3.698 3.960 0.001 0.000 0.256 47 G HA3 -0.263 3.698 3.960 0.001 0.000 0.256 47 G C 0.016 174.925 174.900 0.014 0.000 0.977 47 G CA -0.126 44.974 45.100 -0.001 0.000 0.652 47 G HN 0.658 nan 8.290 nan 0.000 0.531 48 Q N 0.220 120.036 119.800 0.027 0.000 2.322 48 Q HA 0.721 5.061 4.340 0.001 0.000 0.265 48 Q C 0.425 176.454 176.000 0.047 0.000 0.985 48 Q CA -0.172 55.662 55.803 0.053 0.000 0.849 48 Q CB 1.329 30.122 28.738 0.092 0.000 1.274 48 Q HN 0.953 nan 8.270 nan 0.000 0.449 49 A N 5.197 128.038 122.820 0.035 0.000 2.511 49 A HA 0.389 4.710 4.320 0.001 0.000 0.242 49 A C -2.212 175.367 177.584 -0.009 0.000 1.069 49 A CA -0.770 51.267 52.037 -0.000 0.000 0.763 49 A CB -0.298 18.703 19.000 0.002 0.000 1.001 49 A HN 0.637 nan 8.150 nan 0.000 0.498 50 P HA 0.342 nan 4.420 nan 0.000 0.293 50 P C -0.097 176.993 177.300 -0.351 0.000 1.304 50 P CA -0.502 62.332 63.100 -0.443 0.000 0.767 50 P CB 0.593 31.904 31.700 -0.650 0.000 1.247 51 D N -1.616 118.457 120.400 -0.545 0.000 2.178 51 D HA 0.126 4.766 4.640 0.001 0.000 0.202 51 D C 1.157 177.303 176.300 -0.258 0.000 0.974 51 D CA 1.449 55.264 54.000 -0.308 0.000 0.841 51 D CB -0.210 40.338 40.800 -0.420 0.000 0.953 51 D HN 0.568 nan 8.370 nan 0.000 0.478 52 G N -1.390 107.155 108.800 -0.424 0.000 2.490 52 G HA2 0.520 4.481 3.960 0.001 0.000 0.308 52 G HA3 0.520 4.481 3.960 0.001 0.000 0.308 52 G C -1.866 172.910 174.900 -0.208 0.000 1.286 52 G CA -0.805 44.195 45.100 -0.167 0.000 0.825 52 G HN 0.032 nan 8.290 nan 0.000 0.479 53 L N -0.034 121.141 121.223 -0.079 0.000 2.370 53 L HA 0.699 5.040 4.340 0.001 0.000 0.266 53 L C -0.508 176.329 176.870 -0.055 0.000 1.002 53 L CA -1.193 53.586 54.840 -0.102 0.000 0.818 53 L CB 2.307 44.311 42.059 -0.091 0.000 1.325 53 L HN 0.308 nan 8.230 nan 0.000 0.418 54 V N 1.245 121.100 119.914 -0.098 0.000 2.435 54 V HA 0.250 4.370 4.120 0.001 0.000 0.290 54 V C -0.254 175.758 176.094 -0.137 0.000 1.030 54 V CA -0.248 61.996 62.300 -0.093 0.000 0.881 54 V CB 1.400 33.150 31.823 -0.122 0.000 0.983 54 V HN 0.873 nan 8.190 nan 0.000 0.445 55 D N 4.065 124.399 120.400 -0.110 0.000 2.955 55 D HA -0.220 4.420 4.640 0.001 0.000 0.226 55 D C 1.363 177.595 176.300 -0.112 0.000 1.178 55 D CA 1.939 55.868 54.000 -0.119 0.000 0.808 55 D CB -1.207 39.490 40.800 -0.171 0.000 1.099 55 D HN 1.348 nan 8.370 nan 0.000 0.421 56 G N 0.226 108.970 108.800 -0.094 0.000 2.284 56 G HA2 -0.405 3.556 3.960 0.001 0.000 0.247 56 G HA3 -0.405 3.556 3.960 0.001 0.000 0.247 56 G C 0.624 175.464 174.900 -0.101 0.000 1.012 56 G CA 0.850 45.899 45.100 -0.085 0.000 0.618 56 G HN 0.731 nan 8.290 nan 0.000 0.521 57 N N -1.217 117.406 118.700 -0.129 0.000 2.118 57 N HA 0.201 4.941 4.740 0.001 0.000 0.226 57 N C 0.129 175.539 175.510 -0.166 0.000 1.305 57 N CA -0.447 52.520 53.050 -0.138 0.000 0.890 57 N CB 0.626 39.032 38.487 -0.136 0.000 1.118 57 N HN 0.256 nan 8.380 nan 0.000 0.511 58 K N 1.767 122.054 120.400 -0.189 0.000 2.213 58 K HA 0.289 4.610 4.320 0.001 0.000 0.270 58 K C -0.600 175.883 176.600 -0.194 0.000 1.002 58 K CA -0.523 55.638 56.287 -0.209 0.000 0.868 58 K CB 2.064 34.407 32.500 -0.261 0.000 1.093 58 K HN 0.031 nan 8.250 nan 0.000 0.454 59 K N 1.728 122.008 120.400 -0.199 0.000 2.451 59 K HA 0.169 4.489 4.320 0.001 0.000 0.280 59 K C -0.428 176.015 176.600 -0.260 0.000 1.020 59 K CA -0.006 56.137 56.287 -0.240 0.000 1.008 59 K CB 0.704 33.089 32.500 -0.192 0.000 0.917 59 K HN 0.636 nan 8.250 nan 0.000 0.478 60 A N 3.515 126.062 122.820 -0.455 0.000 2.435 60 A HA 0.638 4.959 4.320 0.001 0.000 0.304 60 A C -1.758 175.330 177.584 -0.828 0.000 1.064 60 A CA -0.713 51.070 52.037 -0.424 0.000 0.727 60 A CB 0.827 19.642 19.000 -0.308 0.000 1.284 60 A HN 0.597 nan 8.150 nan 0.000 0.415 61 Y N 0.164 120.333 120.300 -0.219 0.000 2.406 61 Y HA 0.590 5.141 4.550 0.001 0.000 0.340 61 Y C -1.042 174.866 175.900 0.014 0.000 0.975 61 Y CA -0.574 57.471 58.100 -0.092 0.000 1.056 61 Y CB 1.672 40.318 38.460 0.310 0.000 1.210 61 Y HN 0.595 nan 8.280 nan 0.000 0.448 62 Y N 2.883 123.317 120.300 0.223 0.000 2.361 62 Y HA 0.641 5.192 4.550 0.001 0.000 0.332 62 Y C -0.369 175.473 175.900 -0.096 0.000 1.101 62 Y CA -1.634 56.426 58.100 -0.067 0.000 1.137 62 Y CB 1.188 39.450 38.460 -0.329 0.000 1.207 62 Y HN 0.418 nan 8.280 nan 0.000 0.463 63 L N 3.659 124.879 121.223 -0.006 0.000 2.362 63 L HA 0.465 4.805 4.340 0.001 0.000 0.275 63 L C -1.368 175.393 176.870 -0.181 0.000 0.998 63 L CA -0.956 53.866 54.840 -0.030 0.000 0.820 63 L CB 1.560 43.703 42.059 0.141 0.000 1.270 63 L HN 0.585 nan 8.230 nan 0.000 0.415 64 Y N 2.237 122.616 120.300 0.131 0.000 2.342 64 Y HA 0.493 5.043 4.550 0.001 0.000 0.334 64 Y C 0.033 176.025 175.900 0.152 0.000 1.067 64 Y CA -0.743 57.432 58.100 0.126 0.000 1.128 64 Y CB 1.900 40.428 38.460 0.114 0.000 1.200 64 Y HN 0.117 nan 8.280 nan 0.000 0.464 65 V N 3.550 123.647 119.914 0.305 0.000 2.444 65 V HA 0.161 4.281 4.120 0.001 0.000 0.294 65 V C -0.889 175.416 176.094 0.351 0.000 1.022 65 V CA -1.181 61.270 62.300 0.252 0.000 0.850 65 V CB 1.355 33.249 31.823 0.117 0.000 0.992 65 V HN 0.832 nan 8.190 nan 0.000 0.426 66 W N 7.202 128.579 121.300 0.128 0.000 2.335 66 W HA 0.629 5.290 4.660 0.001 0.000 0.307 66 W C -1.444 175.111 176.519 0.060 0.000 1.117 66 W CA -0.787 56.619 57.345 0.102 0.000 1.228 66 W CB 1.260 30.755 29.460 0.058 0.000 1.240 66 W HN 0.452 nan 8.180 nan 0.000 0.468 67 I N 9.738 129.847 120.570 -0.769 0.000 2.359 67 I HA 0.156 4.327 4.170 0.001 0.000 0.284 67 I C -1.562 173.915 176.117 -1.066 0.000 1.018 67 I CA -2.204 58.661 61.300 -0.726 0.000 1.173 67 I CB 1.788 39.552 38.000 -0.394 0.000 1.326 67 I HN 0.200 nan 8.210 nan 0.000 0.462 68 P HA -0.055 nan 4.420 nan 0.000 0.217 68 P C 0.074 177.181 177.300 -0.321 0.000 1.150 68 P CA 0.821 63.657 63.100 -0.440 0.000 0.832 68 P CB 0.434 32.059 31.700 -0.124 0.000 0.787 69 A N -1.952 120.649 122.820 -0.366 0.000 2.594 69 A HA 0.443 4.764 4.320 0.001 0.000 0.295 69 A C -0.800 176.621 177.584 -0.271 0.000 1.071 69 A CA -0.698 51.193 52.037 -0.244 0.000 0.685 69 A CB 0.872 19.794 19.000 -0.132 0.000 1.285 69 A HN -0.111 nan 8.150 nan 0.000 0.405 70 V N 1.631 121.465 119.914 -0.133 0.000 2.902 70 V HA 0.048 4.168 4.120 0.001 0.000 0.297 70 V C -0.103 175.942 176.094 -0.082 0.000 1.230 70 V CA 1.419 63.668 62.300 -0.086 0.000 1.344 70 V CB -0.366 31.451 31.823 -0.011 0.000 0.889 70 V HN 0.577 nan 8.190 nan 0.000 0.515 71 I N 5.387 125.912 120.570 -0.075 0.000 2.689 71 I HA 0.528 4.699 4.170 0.001 0.000 0.299 71 I C 0.937 177.077 176.117 0.039 0.000 1.059 71 I CA -0.051 61.246 61.300 -0.004 0.000 1.055 71 I CB 1.939 39.877 38.000 -0.104 0.000 1.243 71 I HN 0.721 nan 8.210 nan 0.000 0.425 72 A N 4.060 126.942 122.820 0.103 0.000 1.872 72 A HA 0.008 4.329 4.320 0.001 0.000 0.214 72 A C 0.795 178.435 177.584 0.092 0.000 1.187 72 A CA 1.363 53.460 52.037 0.100 0.000 0.614 72 A CB -0.013 19.059 19.000 0.120 0.000 0.826 72 A HN 0.799 nan 8.150 nan 0.000 0.442 76 V N 2.605 122.501 119.914 -0.029 0.000 2.588 76 V HA 0.828 4.949 4.120 0.001 0.000 0.304 76 V C 0.250 176.400 176.094 0.093 0.000 1.042 76 V CA -0.874 61.456 62.300 0.050 0.000 0.877 76 V CB 1.795 33.639 31.823 0.036 0.000 0.996 76 V HN 0.987 nan 8.190 nan 0.000 0.425 80 S N 5.340 121.040 115.700 0.000 0.000 2.575 80 S HA 0.788 5.259 4.470 0.001 0.000 0.278 80 S C -2.892 171.835 174.600 0.213 0.000 1.139 80 S CA -1.140 57.068 58.200 0.013 0.000 0.954 80 S CB 2.278 65.266 63.200 -0.353 0.000 1.054 80 S HN 0.296 nan 8.310 nan 0.000 0.483 81 P HA 0.447 nan 4.420 nan 0.000 0.310 81 P C 0.518 177.866 177.300 0.080 0.000 1.309 81 P CA -0.002 63.202 63.100 0.173 0.000 0.769 81 P CB 0.527 32.367 31.700 0.234 0.000 1.327 82 T N -6.054 108.576 114.554 0.126 0.000 2.969 82 T HA 0.181 4.531 4.350 0.001 0.000 0.250 82 T C 1.949 176.710 174.700 0.102 0.000 1.021 82 T CA 0.707 62.870 62.100 0.105 0.000 1.003 82 T CB -1.276 67.748 68.868 0.260 0.000 1.040 82 T HN 0.334 nan 8.240 nan 0.000 0.492 83 G N 2.258 111.119 108.800 0.103 0.000 2.529 83 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 83 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 83 G C 1.332 176.249 174.900 0.028 0.000 1.177 83 G CA 1.222 46.359 45.100 0.063 0.000 0.773 83 G HN 0.576 nan 8.290 nan 0.000 0.573 84 E N -0.164 120.039 120.200 0.005 0.000 2.478 84 E HA 0.144 4.495 4.350 0.001 0.000 0.198 84 E C 2.234 178.815 176.600 -0.032 0.000 1.046 84 E CA 0.150 56.533 56.400 -0.029 0.000 0.870 84 E CB 0.054 29.724 29.700 -0.051 0.000 0.818 84 E HN 0.596 nan 8.360 nan 0.000 0.527 85 I N -0.980 119.573 120.570 -0.029 0.000 2.685 85 I HA 0.229 4.399 4.170 0.001 0.000 0.251 85 I C 1.167 177.290 176.117 0.010 0.000 1.102 85 I CA 0.588 61.861 61.300 -0.045 0.000 1.442 85 I CB 0.397 38.292 38.000 -0.175 0.000 1.194 85 I HN 0.148 nan 8.210 nan 0.000 0.448 86 G N 0.143 108.970 108.800 0.045 0.000 2.337 86 G HA2 0.164 4.124 3.960 0.001 0.000 0.298 86 G HA3 0.164 4.124 3.960 0.001 0.000 0.298 86 G C -1.645 173.296 174.900 0.069 0.000 1.335 86 G CA -0.757 44.376 45.100 0.054 0.000 0.875 86 G HN -0.142 nan 8.290 nan 0.000 0.579 87 E N -0.040 120.155 120.200 -0.009 0.000 2.232 87 E HA 0.559 4.909 4.350 0.001 0.000 0.265 87 E C -2.203 174.179 176.600 -0.363 0.000 1.001 87 E CA -1.441 54.892 56.400 -0.111 0.000 0.870 87 E CB 1.186 30.850 29.700 -0.060 0.000 1.175 87 E HN 0.234 nan 8.360 nan 0.000 0.407 88 P HA 0.111 nan 4.420 nan 0.000 0.266 88 P C -0.128 176.976 177.300 -0.327 0.000 1.195 88 P CA 0.121 62.688 63.100 -0.888 0.000 0.768 88 P CB 0.548 31.706 31.700 -0.904 0.000 0.838 89 G N 0.846 109.535 108.800 -0.185 0.000 2.971 89 G HA2 0.272 4.233 3.960 0.001 0.000 0.235 89 G HA3 0.272 4.233 3.960 0.001 0.000 0.235 89 G C -0.910 173.958 174.900 -0.053 0.000 1.351 89 G CA -0.543 44.507 45.100 -0.082 0.000 1.039 89 G HN 0.338 nan 8.290 nan 0.000 0.563 90 D N -0.186 120.202 120.400 -0.021 0.000 2.425 90 D HA 0.407 5.047 4.640 0.001 0.000 0.247 90 D C 1.232 177.538 176.300 0.009 0.000 1.147 90 D CA 1.589 55.585 54.000 -0.005 0.000 0.879 90 D CB 1.117 41.920 40.800 0.004 0.000 1.179 90 D HN 0.918 nan 8.370 nan 0.000 0.456 91 G N 2.557 111.365 108.800 0.013 0.000 2.194 91 G HA2 -0.221 3.740 3.960 0.001 0.000 0.236 91 G HA3 -0.221 3.740 3.960 0.001 0.000 0.236 91 G C 0.015 174.936 174.900 0.034 0.000 0.987 91 G CA -0.293 44.823 45.100 0.027 0.000 0.635 91 G HN 0.501 nan 8.290 nan 0.000 0.520 92 D N 0.677 121.094 120.400 0.028 0.000 2.255 92 D HA 0.528 5.169 4.640 0.001 0.000 0.249 92 D C 1.033 177.365 176.300 0.053 0.000 1.078 92 D CA -0.217 53.820 54.000 0.062 0.000 0.896 92 D CB 1.092 41.938 40.800 0.076 0.000 1.194 92 D HN 0.281 nan 8.370 nan 0.000 0.429 93 L N 1.331 122.619 121.223 0.108 0.000 2.349 93 L HA 0.355 4.696 4.340 0.001 0.000 0.275 93 L C -0.265 176.672 176.870 0.110 0.000 1.115 93 L CA -0.577 54.351 54.840 0.147 0.000 0.820 93 L CB 0.874 43.088 42.059 0.258 0.000 1.135 93 L HN -0.023 nan 8.230 nan 0.000 0.445 94 V N 1.684 121.624 119.914 0.044 0.000 2.525 94 V HA 0.250 4.370 4.120 0.001 0.000 0.299 94 V C 0.164 176.266 176.094 0.014 0.000 1.034 94 V CA -0.712 61.533 62.300 -0.092 0.000 0.863 94 V CB 1.791 33.555 31.823 -0.098 0.000 0.999 94 V HN 0.908 nan 8.190 nan 0.000 0.423 95 S N 2.110 117.776 115.700 -0.057 0.000 2.600 95 S HA 0.177 4.648 4.470 0.001 0.000 0.265 95 S C 0.690 175.356 174.600 0.111 0.000 1.325 95 S CA -0.235 58.012 58.200 0.080 0.000 1.002 95 S CB 1.019 64.238 63.200 0.031 0.000 0.921 95 S HN 0.670 nan 8.310 nan 0.000 0.554 96 D N 1.641 122.115 120.400 0.123 0.000 2.117 96 D HA -0.032 4.609 4.640 0.001 0.000 0.197 96 D C 2.242 178.593 176.300 0.085 0.000 0.987 96 D CA 1.742 55.801 54.000 0.098 0.000 0.829 96 D CB -0.900 39.957 40.800 0.096 0.000 0.961 96 D HN 0.726 nan 8.370 nan 0.000 0.460 97 A N 0.358 123.248 122.820 0.117 0.000 1.940 97 A HA -0.194 4.127 4.320 0.001 0.000 0.219 97 A C 2.106 179.725 177.584 0.058 0.000 1.176 97 A CA 1.051 53.163 52.037 0.125 0.000 0.631 97 A CB -0.995 18.138 19.000 0.221 0.000 0.814 97 A HN 0.276 nan 8.150 nan 0.000 0.446 98 F N 0.361 120.276 119.950 -0.059 0.000 2.186 98 F HA -0.077 4.450 4.527 0.001 0.000 0.299 98 F C 2.113 177.817 175.800 -0.161 0.000 1.090 98 F CA 1.920 59.844 58.000 -0.128 0.000 1.307 98 F CB -0.059 38.847 39.000 -0.156 0.000 1.019 98 F HN 0.108 nan 8.300 nan 0.000 0.489 99 K N 0.050 120.486 120.400 0.059 0.000 2.097 99 K HA -0.098 4.223 4.320 0.001 0.000 0.206 99 K C 2.199 178.713 176.600 -0.144 0.000 1.049 99 K CA 1.163 57.435 56.287 -0.025 0.000 0.933 99 K CB -0.415 32.103 32.500 0.029 0.000 0.717 99 K HN 0.321 nan 8.250 nan 0.000 0.442 100 A N 1.293 124.026 122.820 -0.145 0.000 2.014 100 A HA 0.133 4.454 4.320 0.001 0.000 0.218 100 A C 1.129 178.543 177.584 -0.284 0.000 1.163 100 A CA 0.732 52.671 52.037 -0.164 0.000 0.652 100 A CB -0.310 18.629 19.000 -0.102 0.000 0.808 100 A HN 0.302 nan 8.150 nan 0.000 0.449 101 A N 0.483 123.018 122.820 -0.475 0.000 2.445 101 A HA 0.482 4.803 4.320 0.001 0.000 0.242 101 A C 0.827 178.118 177.584 -0.487 0.000 1.075 101 A CA 0.436 52.068 52.037 -0.674 0.000 0.777 101 A CB -0.271 18.002 19.000 -1.212 0.000 1.013 101 A HN 0.744 nan 8.150 nan 0.000 0.493 102 T N -0.132 114.194 114.554 -0.379 0.000 2.918 102 T HA 0.482 4.832 4.350 0.001 0.000 0.283 102 T C -1.949 172.615 174.700 -0.227 0.000 1.001 102 T CA -1.597 60.353 62.100 -0.249 0.000 1.041 102 T CB 1.051 69.822 68.868 -0.163 0.000 1.028 102 T HN 0.303 nan 8.240 nan 0.000 0.511 103 P HA -0.157 nan 4.420 nan 0.000 0.217 103 P C 1.517 178.786 177.300 -0.052 0.000 1.151 103 P CA 0.917 63.954 63.100 -0.105 0.000 0.849 103 P CB 0.092 31.751 31.700 -0.068 0.000 0.787 104 E N 0.350 120.528 120.200 -0.036 0.000 2.106 104 E HA -0.203 4.147 4.350 0.001 0.000 0.192 104 E C 1.668 178.316 176.600 0.080 0.000 0.984 104 E CA 1.241 57.661 56.400 0.033 0.000 0.806 104 E CB -0.235 29.484 29.700 0.032 0.000 0.750 104 E HN 0.342 nan 8.360 nan 0.000 0.458 105 E N 0.075 120.255 120.200 -0.034 0.000 2.274 105 E HA -0.094 4.257 4.350 0.001 0.000 0.194 105 E C 1.641 178.303 176.600 0.103 0.000 0.996 105 E CA 0.595 56.959 56.400 -0.060 0.000 0.840 105 E CB 0.105 29.671 29.700 -0.223 0.000 0.772 105 E HN 0.145 nan 8.360 nan 0.000 0.491 106 K N 0.260 120.676 120.400 0.027 0.000 2.404 106 K HA 0.153 4.474 4.320 0.001 0.000 0.194 106 K C 0.278 176.970 176.600 0.153 0.000 1.023 106 K CA -0.026 56.311 56.287 0.084 0.000 1.094 106 K CB 0.809 33.250 32.500 -0.097 0.000 0.841 106 K HN -0.103 nan 8.250 nan 0.000 0.523 110 H N 1.808 121.059 119.070 0.302 0.000 2.652 110 H HA 0.570 5.127 4.556 0.001 0.000 0.298 110 H C -0.220 175.364 175.328 0.425 0.000 1.076 110 H CA 0.080 56.309 56.048 0.301 0.000 1.360 110 H CB 0.831 30.729 29.762 0.227 0.000 1.421 110 H HN 0.271 nan 8.280 nan 0.000 0.464 111 W N 3.905 125.323 121.300 0.197 0.000 2.929 111 W HA 0.388 5.048 4.660 0.001 0.000 0.363 111 W C -2.544 174.079 176.519 0.173 0.000 1.168 111 W CA -1.591 55.822 57.345 0.112 0.000 1.163 111 W CB 0.285 29.729 29.460 -0.027 0.000 1.455 111 W HN 0.485 nan 8.180 nan 0.000 0.568 112 F N -0.163 119.704 119.950 -0.139 0.000 2.685 112 F HA 0.530 5.057 4.527 0.001 0.000 0.315 112 F C -0.867 174.835 175.800 -0.163 0.000 1.126 112 F CA -1.263 56.468 58.000 -0.447 0.000 0.950 112 F CB 0.992 39.871 39.000 -0.201 0.000 1.360 112 F HN 0.142 nan 8.300 nan 0.000 0.469 113 D N 2.208 122.616 120.400 0.014 0.000 2.352 113 D HA 0.205 4.845 4.640 0.001 0.000 0.245 113 D C 0.082 176.590 176.300 0.347 0.000 1.224 113 D CA 0.248 54.363 54.000 0.192 0.000 0.879 113 D CB 0.910 41.762 40.800 0.086 0.000 1.057 113 D HN 0.829 nan 8.370 nan 0.000 0.491 114 T N 1.063 115.762 114.554 0.242 0.000 2.813 114 T HA 0.287 4.637 4.350 0.001 0.000 0.297 114 T C -0.113 174.823 174.700 0.394 0.000 1.036 114 T CA -0.811 61.456 62.100 0.279 0.000 1.044 114 T CB 1.094 70.028 68.868 0.110 0.000 0.993 114 T HN 0.419 nan 8.240 nan 0.000 0.535 115 W N 1.941 123.347 121.300 0.177 0.000 3.439 115 W HA 0.547 5.207 4.660 0.000 0.000 0.323 115 W C -2.419 174.159 176.519 0.098 0.000 1.174 115 W CA -1.594 55.830 57.345 0.131 0.000 1.224 115 W CB 1.267 30.800 29.460 0.121 0.000 1.348 115 W HN 0.736 nan 8.180 nan 0.000 0.498 116 I N 5.594 126.182 120.570 0.030 0.000 2.474 116 I HA 0.503 4.674 4.170 0.001 0.000 0.294 116 I C -0.072 176.088 176.117 0.070 0.000 1.005 116 I CA -0.992 60.343 61.300 0.059 0.000 1.113 116 I CB 2.380 40.364 38.000 -0.026 0.000 1.289 116 I HN 0.324 nan 8.210 nan 0.000 0.436 117 R N 5.153 125.706 120.500 0.088 0.000 2.628 117 R HA 0.759 5.099 4.340 0.001 0.000 0.288 117 R C -2.054 174.230 176.300 -0.026 0.000 0.980 117 R CA -0.511 55.644 56.100 0.092 0.000 0.891 117 R CB 2.239 32.651 30.300 0.187 0.000 1.188 117 R HN 0.446 nan 8.270 nan 0.000 0.450 118 V N 3.462 123.369 119.914 -0.012 0.000 2.448 118 V HA 0.442 4.563 4.120 0.001 0.000 0.295 118 V C -0.580 175.530 176.094 0.027 0.000 1.025 118 V CA -0.670 61.619 62.300 -0.018 0.000 0.859 118 V CB 1.672 33.482 31.823 -0.021 0.000 0.988 118 V HN 0.835 nan 8.190 nan 0.000 0.431 119 E N 2.910 123.127 120.200 0.029 0.000 2.266 119 E HA 0.547 4.897 4.350 0.001 0.000 0.268 119 E C -0.581 176.035 176.600 0.027 0.000 0.879 119 E CA -0.880 55.534 56.400 0.023 0.000 0.762 119 E CB 3.033 32.720 29.700 -0.022 0.000 1.199 119 E HN 0.576 nan 8.360 nan 0.000 0.422 123 A N 3.038 125.862 122.820 0.008 0.000 2.565 123 A HA 0.569 4.889 4.320 0.001 0.000 0.237 123 A C 0.432 178.114 177.584 0.164 0.000 1.053 123 A CA 0.327 52.401 52.037 0.061 0.000 0.755 123 A CB -0.614 18.420 19.000 0.057 0.000 0.980 123 A HN 1.120 nan 8.150 nan 0.000 0.506 127 D N 0.530 120.759 120.400 -0.286 0.000 2.340 127 D HA -0.030 4.611 4.640 0.001 0.000 0.220 127 D C 1.049 177.249 176.300 -0.166 0.000 1.039 127 D CA 0.544 54.425 54.000 -0.198 0.000 0.866 127 D CB -0.024 40.694 40.800 -0.136 0.000 0.913 127 D HN 0.381 nan 8.370 nan 0.000 0.523 128 Q N -0.295 119.398 119.800 -0.179 0.000 2.282 128 Q HA 0.298 4.639 4.340 0.001 0.000 0.206 128 Q C 1.831 177.750 176.000 -0.136 0.000 0.878 128 Q CA -0.193 55.534 55.803 -0.125 0.000 0.944 128 Q CB 0.604 29.292 28.738 -0.083 0.000 1.100 128 Q HN 0.297 nan 8.270 nan 0.000 0.509 129 I N 0.861 121.314 120.570 -0.195 0.000 2.202 129 I HA -0.257 3.914 4.170 0.001 0.000 0.242 129 I C 2.359 178.360 176.117 -0.194 0.000 1.091 129 I CA 1.198 62.384 61.300 -0.189 0.000 1.368 129 I CB -0.213 37.636 38.000 -0.252 0.000 1.058 129 I HN 0.192 nan 8.210 nan 0.000 0.410 130 A N 0.474 123.180 122.820 -0.190 0.000 2.019 130 A HA -0.261 4.060 4.320 0.001 0.000 0.219 130 A C 2.340 179.840 177.584 -0.141 0.000 1.164 130 A CA 1.925 53.854 52.037 -0.181 0.000 0.644 130 A CB -0.494 18.418 19.000 -0.146 0.000 0.805 130 A HN 0.404 nan 8.150 nan 0.000 0.449 131 K N -0.314 120.016 120.400 -0.116 0.000 1.991 131 K HA 0.031 4.352 4.320 0.001 0.000 0.207 131 K C 2.157 178.710 176.600 -0.079 0.000 1.045 131 K CA 1.131 57.367 56.287 -0.085 0.000 0.937 131 K CB -0.389 32.067 32.500 -0.073 0.000 0.720 131 K HN 0.278 nan 8.250 nan 0.000 0.438 132 A N 1.085 123.857 122.820 -0.080 0.000 1.978 132 A HA -0.103 4.217 4.320 0.001 0.000 0.220 132 A C 2.295 179.841 177.584 -0.063 0.000 1.170 132 A CA 1.846 53.847 52.037 -0.060 0.000 0.636 132 A CB -0.807 18.166 19.000 -0.044 0.000 0.810 132 A HN 0.530 nan 8.150 nan 0.000 0.448 133 A N -0.161 122.593 122.820 -0.110 0.000 1.972 133 A HA -0.150 4.171 4.320 0.001 0.000 0.219 133 A C 2.047 179.597 177.584 -0.058 0.000 1.169 133 A CA 1.748 53.712 52.037 -0.120 0.000 0.635 133 A CB -0.341 18.438 19.000 -0.368 0.000 0.810 133 A HN 0.569 nan 8.150 nan 0.000 0.446 134 K N -0.464 119.900 120.400 -0.060 0.000 2.365 134 K HA 0.268 4.589 4.320 0.001 0.000 0.197 134 K C 0.890 177.475 176.600 -0.025 0.000 1.042 134 K CA 0.381 56.650 56.287 -0.031 0.000 0.987 134 K CB -0.083 32.397 32.500 -0.034 0.000 0.779 134 K HN 0.465 nan 8.250 nan 0.000 0.484 135 A N 1.744 124.543 122.820 -0.034 0.000 2.257 135 A HA 0.259 4.580 4.320 0.001 0.000 0.289 135 A C -0.437 177.128 177.584 -0.031 0.000 1.095 135 A CA -0.516 51.503 52.037 -0.030 0.000 0.836 135 A CB 0.381 19.361 19.000 -0.033 0.000 1.111 135 A HN 0.072 nan 8.150 nan 0.000 0.497 136 K N 0.932 121.316 120.400 -0.028 0.000 2.295 136 K HA 0.332 4.653 4.320 0.001 0.000 0.270 136 K C -2.306 174.272 176.600 -0.037 0.000 1.011 136 K CA -1.108 55.161 56.287 -0.030 0.000 0.953 136 K CB -0.247 32.239 32.500 -0.024 0.000 0.956 136 K HN 0.432 nan 8.250 nan 0.000 0.477 137 P HA -0.112 nan 4.420 nan 0.000 0.270 137 P C 0.200 177.476 177.300 -0.040 0.000 1.221 137 P CA -0.102 62.970 63.100 -0.047 0.000 0.788 137 P CB 0.465 32.140 31.700 -0.042 0.000 0.904 138 V N -0.976 118.910 119.914 -0.047 0.000 3.455 138 V HA 0.140 4.261 4.120 0.001 0.000 0.250 138 V C 0.616 176.691 176.094 -0.032 0.000 1.230 138 V CA 0.826 63.101 62.300 -0.041 0.000 1.105 138 V CB -0.125 31.666 31.823 -0.053 0.000 0.850 138 V HN 0.568 nan 8.190 nan 0.000 0.461 139 Q N 0.428 120.210 119.800 -0.031 0.000 2.352 139 Q HA 0.321 4.662 4.340 0.001 0.000 0.270 139 Q C -1.302 174.699 176.000 0.001 0.000 1.006 139 Q CA -0.587 55.209 55.803 -0.012 0.000 0.880 139 Q CB 2.322 31.055 28.738 -0.008 0.000 1.392 139 Q HN 0.265 nan 8.270 nan 0.000 0.401 140 K N 4.433 124.841 120.400 0.013 0.000 2.248 140 K HA 0.300 4.621 4.320 0.001 0.000 0.281 140 K C 0.292 176.914 176.600 0.036 0.000 1.054 140 K CA -0.109 56.194 56.287 0.027 0.000 0.903 140 K CB 0.586 33.105 32.500 0.033 0.000 1.077 140 K HN 0.700 nan 8.250 nan 0.000 0.474 141 L N 2.025 123.275 121.223 0.046 0.000 2.168 141 L HA 0.164 4.505 4.340 0.001 0.000 0.203 141 L C 0.445 177.334 176.870 0.032 0.000 1.078 141 L CA 0.454 55.322 54.840 0.047 0.000 0.780 141 L CB 0.044 42.145 42.059 0.070 0.000 0.939 141 L HN 0.717 nan 8.230 nan 0.000 0.451 142 D N -2.188 118.229 120.400 0.029 0.000 2.694 142 D HA 0.290 4.931 4.640 0.001 0.000 0.260 142 D C -1.885 174.431 176.300 0.028 0.000 1.250 142 D CA -0.513 53.497 54.000 0.017 0.000 0.763 142 D CB 1.946 42.741 40.800 -0.008 0.000 1.311 142 D HN -0.205 nan 8.370 nan 0.000 0.420 143 D N 0.583 120.987 120.400 0.008 0.000 2.780 143 D HA 0.459 5.099 4.640 0.001 0.000 0.242 143 D C -1.503 174.650 176.300 -0.245 0.000 1.135 143 D CA -0.290 53.697 54.000 -0.020 0.000 0.859 143 D CB 2.224 43.135 40.800 0.186 0.000 1.530 143 D HN 0.347 nan 8.370 nan 0.000 0.493 144 D N 0.536 120.643 120.400 -0.488 0.000 2.879 144 D HA 0.232 4.873 4.640 0.001 0.000 0.236 144 D C -0.121 175.636 176.300 -0.904 0.000 1.171 144 D CA -0.389 53.284 54.000 -0.544 0.000 0.868 144 D CB 2.290 42.928 40.800 -0.269 0.000 1.598 144 D HN 0.063 nan 8.370 nan 0.000 0.497 145 D N 0.954 120.893 120.400 -0.767 0.000 2.648 145 D HA 0.067 4.708 4.640 0.001 0.000 0.261 145 D C -0.180 176.000 176.300 -0.201 0.000 1.261 145 D CA 0.544 54.195 54.000 -0.582 0.000 1.011 145 D CB 0.414 40.961 40.800 -0.421 0.000 1.092 145 D HN 0.384 nan 8.370 nan 0.000 0.417 146 D N -0.211 120.116 120.400 -0.123 0.000 2.894 146 D HA 0.278 4.918 4.640 0.001 0.000 0.273 146 D C 0.843 177.143 176.300 -0.001 0.000 1.328 146 D CA -0.048 53.955 54.000 0.005 0.000 0.845 146 D CB 0.758 41.600 40.800 0.070 0.000 1.072 146 D HN 0.265 nan 8.370 nan 0.000 0.484 147 G N 0.099 108.877 108.800 -0.036 0.000 2.777 147 G HA2 -0.110 3.850 3.960 0.001 0.000 0.211 147 G HA3 -0.110 3.850 3.960 0.001 0.000 0.211 147 G C 0.653 175.547 174.900 -0.010 0.000 1.149 147 G CA -0.164 44.917 45.100 -0.031 0.000 0.785 147 G HN 0.133 nan 8.290 nan 0.000 0.536 148 D N 1.028 121.434 120.400 0.010 0.000 2.458 148 D HA 0.213 4.854 4.640 0.001 0.000 0.243 148 D C 0.446 176.748 176.300 0.004 0.000 1.146 148 D CA 0.038 54.048 54.000 0.018 0.000 0.877 148 D CB 1.013 41.842 40.800 0.048 0.000 1.176 148 D HN 0.263 nan 8.370 nan 0.000 0.461 149 D N 0.081 120.476 120.400 -0.009 0.000 2.539 149 D HA -0.023 4.617 4.640 0.001 0.000 0.232 149 D C 1.177 177.459 176.300 -0.031 0.000 1.256 149 D CA 0.070 54.053 54.000 -0.028 0.000 0.810 149 D CB -0.451 40.331 40.800 -0.030 0.000 1.090 149 D HN 0.369 nan 8.370 nan 0.000 0.519 150 T N -2.994 111.556 114.554 -0.005 0.000 3.009 150 T HA 0.050 4.400 4.350 0.001 0.000 0.258 150 T C 0.468 175.190 174.700 0.037 0.000 1.063 150 T CA 0.133 62.236 62.100 0.005 0.000 1.139 150 T CB -0.446 68.432 68.868 0.017 0.000 0.890 150 T HN 0.230 nan 8.240 nan 0.000 0.471 151 Y N 1.941 122.188 120.300 -0.089 0.000 2.331 151 Y HA 0.483 5.033 4.550 0.001 0.000 0.338 151 Y C 0.097 175.907 175.900 -0.151 0.000 0.976 151 Y CA -1.541 56.486 58.100 -0.123 0.000 1.137 151 Y CB 1.139 39.532 38.460 -0.111 0.000 1.172 151 Y HN -0.094 nan 8.280 nan 0.000 0.478 152 K N 5.374 125.312 120.400 -0.769 0.000 2.237 152 K HA -0.007 4.314 4.320 0.001 0.000 0.283 152 K C -0.595 175.412 176.600 -0.989 0.000 1.080 152 K CA 0.042 55.910 56.287 -0.698 0.000 0.965 152 K CB 0.071 32.240 32.500 -0.551 0.000 1.098 152 K HN 0.649 nan 8.250 nan 0.000 0.434 153 E N 3.394 123.190 120.200 -0.673 0.000 2.194 153 E HA 0.023 4.374 4.350 0.001 0.000 0.284 153 E C -0.492 175.829 176.600 -0.465 0.000 1.035 153 E CA 0.288 56.354 56.400 -0.555 0.000 0.836 153 E CB 0.942 30.443 29.700 -0.332 0.000 1.070 153 E HN 0.561 nan 8.360 nan 0.000 0.401 154 E N 3.319 123.248 120.200 -0.451 0.000 2.676 154 E HA 0.142 4.493 4.350 0.001 0.000 0.225 154 E C 0.930 177.323 176.600 -0.345 0.000 0.944 154 E CA -0.047 56.142 56.400 -0.352 0.000 1.156 154 E CB 0.536 30.064 29.700 -0.286 0.000 1.117 154 E HN 0.388 nan 8.360 nan 0.000 0.523 155 R N 0.768 121.003 120.500 -0.441 0.000 2.236 155 R HA 0.052 4.393 4.340 0.001 0.000 0.208 155 R C 1.034 177.074 176.300 -0.434 0.000 1.036 155 R CA 0.922 56.786 56.100 -0.393 0.000 1.001 155 R CB 0.009 30.095 30.300 -0.357 0.000 0.896 155 R HN 0.316 nan 8.270 nan 0.000 0.464 156 H N -3.116 115.677 119.070 -0.461 0.000 2.863 156 H HA 0.212 4.768 4.556 0.001 0.000 0.274 156 H C -1.119 173.916 175.328 -0.489 0.000 1.457 156 H CA -1.177 54.542 56.048 -0.549 0.000 1.151 156 H CB 0.067 29.172 29.762 -1.096 0.000 1.844 156 H HN -0.265 nan 8.280 nan 0.000 0.562 157 N N 0.749 119.284 118.700 -0.275 0.000 2.329 157 N HA 0.001 4.742 4.740 0.001 0.000 0.237 157 N C -0.299 174.932 175.510 -0.465 0.000 1.258 157 N CA 0.166 52.914 53.050 -0.504 0.000 0.866 157 N CB 0.463 38.372 38.487 -0.963 0.000 1.102 157 N HN 0.358 nan 8.380 nan 0.000 0.440 158 K N 2.385 122.579 120.400 -0.343 0.000 2.121 158 K HA 0.038 4.358 4.320 0.001 0.000 0.235 158 K C -0.027 176.628 176.600 0.091 0.000 1.200 158 K CA 0.214 56.423 56.287 -0.130 0.000 1.115 158 K CB -0.183 32.261 32.500 -0.093 0.000 1.474 158 K HN 0.604 nan 8.250 nan 0.000 0.295 159 Y N 0.151 120.548 120.300 0.162 0.000 2.555 159 Y HA 0.095 4.646 4.550 0.001 0.000 0.259 159 Y C 0.371 176.355 175.900 0.139 0.000 1.179 159 Y CA -1.096 57.094 58.100 0.150 0.000 1.230 159 Y CB 0.512 39.113 38.460 0.234 0.000 1.146 159 Y HN 0.354 nan 8.280 nan 0.000 0.526 160 N N 0.938 119.794 118.700 0.260 0.000 2.503 160 N HA 0.088 4.829 4.740 0.001 0.000 0.267 160 N C -0.333 175.238 175.510 0.102 0.000 1.214 160 N CA 0.181 53.335 53.050 0.172 0.000 0.959 160 N CB 1.262 39.834 38.487 0.142 0.000 1.142 160 N HN -0.039 nan 8.380 nan 0.000 0.455 161 S N 0.832 116.577 115.700 0.075 0.000 2.541 161 S HA 0.617 5.088 4.470 0.001 0.000 0.283 161 S C -0.339 174.276 174.600 0.025 0.000 1.196 161 S CA -0.621 57.592 58.200 0.022 0.000 1.062 161 S CB 1.002 64.213 63.200 0.017 0.000 1.009 161 S HN 0.439 nan 8.310 nan 0.000 0.502 162 L N 2.406 123.623 121.223 -0.010 0.000 2.543 162 L HA 0.669 5.009 4.340 0.001 0.000 0.265 162 L C -0.844 176.011 176.870 -0.026 0.000 0.945 162 L CA 0.190 55.030 54.840 0.000 0.000 0.869 162 L CB 2.243 44.305 42.059 0.005 0.000 1.294 162 L HN 0.677 nan 8.230 nan 0.000 0.405 163 T N 4.547 119.092 114.554 -0.016 0.000 2.916 163 T HA 0.639 4.990 4.350 0.001 0.000 0.298 163 T C -1.180 173.516 174.700 -0.007 0.000 1.031 163 T CA -0.544 61.540 62.100 -0.027 0.000 0.993 163 T CB 1.054 69.890 68.868 -0.052 0.000 1.045 163 T HN 0.680 nan 8.240 nan 0.000 0.454 164 R N 4.244 124.746 120.500 0.003 0.000 2.409 164 R HA 0.517 4.858 4.340 0.001 0.000 0.313 164 R C -0.653 175.656 176.300 0.016 0.000 0.953 164 R CA -0.647 55.471 56.100 0.029 0.000 0.849 164 R CB 1.458 31.796 30.300 0.063 0.000 1.171 164 R HN 0.560 nan 8.270 nan 0.000 0.458 165 I N 4.794 125.365 120.570 0.002 0.000 2.304 165 I HA 0.263 4.434 4.170 0.001 0.000 0.291 165 I C 0.073 176.198 176.117 0.013 0.000 1.018 165 I CA -0.144 61.153 61.300 -0.005 0.000 1.260 165 I CB 0.731 38.709 38.000 -0.037 0.000 1.390 165 I HN 0.566 nan 8.210 nan 0.000 0.475 166 K N 5.756 126.172 120.400 0.027 0.000 2.571 166 K HA 0.654 4.974 4.320 0.001 0.000 0.289 166 K C -1.452 175.173 176.600 0.042 0.000 1.028 166 K CA -0.957 55.359 56.287 0.048 0.000 0.895 166 K CB 1.633 34.181 32.500 0.079 0.000 1.534 166 K HN 0.330 nan 8.250 nan 0.000 0.421 167 I N 1.507 122.110 120.570 0.054 0.000 2.385 167 I HA 0.306 4.477 4.170 0.001 0.000 0.294 167 I C -2.113 174.031 176.117 0.046 0.000 0.988 167 I CA -2.502 58.826 61.300 0.047 0.000 1.265 167 I CB 1.167 39.199 38.000 0.053 0.000 1.388 167 I HN 0.465 nan 8.210 nan 0.000 0.480 168 P HA -0.059 nan 4.420 nan 0.000 0.263 168 P C -0.628 176.678 177.300 0.010 0.000 1.168 168 P CA 0.433 63.539 63.100 0.011 0.000 0.759 168 P CB 0.255 31.954 31.700 -0.001 0.000 0.782 169 N N 2.420 121.114 118.700 -0.011 0.000 3.321 169 N HA 0.140 4.880 4.740 0.001 0.000 0.217 169 N C -2.843 172.613 175.510 -0.089 0.000 1.405 169 N CA -1.063 51.975 53.050 -0.021 0.000 0.799 169 N CB 0.505 39.017 38.487 0.041 0.000 1.619 169 N HN 0.158 nan 8.380 nan 0.000 0.648 170 P HA 0.465 nan 4.420 nan 0.000 0.274 170 P C -2.548 174.701 177.300 -0.084 0.000 1.231 170 P CA -0.710 62.339 63.100 -0.085 0.000 0.790 170 P CB 0.250 31.885 31.700 -0.108 0.000 0.951 171 P HA 0.077 nan 4.420 nan 0.000 0.271 171 P C 0.774 178.005 177.300 -0.114 0.000 1.244 171 P CA -0.225 62.823 63.100 -0.087 0.000 0.793 171 P CB 1.077 32.721 31.700 -0.093 0.000 0.984 172 K N -0.400 119.949 120.400 -0.084 0.000 2.059 172 K HA -0.067 4.254 4.320 0.001 0.000 0.212 172 K C 1.215 177.738 176.600 -0.129 0.000 1.050 172 K CA 1.622 57.860 56.287 -0.082 0.000 0.927 172 K CB -0.216 32.254 32.500 -0.050 0.000 0.714 172 K HN 0.457 nan 8.250 nan 0.000 0.447 173 S N -3.533 112.069 115.700 -0.164 0.000 2.655 173 S HA 0.147 4.618 4.470 0.001 0.000 0.263 173 S C -0.078 174.379 174.600 -0.237 0.000 1.091 173 S CA -0.862 57.152 58.200 -0.310 0.000 0.865 173 S CB -0.592 62.485 63.200 -0.205 0.000 1.146 173 S HN 0.090 nan 8.310 nan 0.000 0.482 174 F N 1.373 121.327 119.950 0.006 0.000 2.202 174 F HA -0.094 4.433 4.527 0.000 0.000 0.301 174 F C 2.263 178.068 175.800 0.008 0.000 1.082 174 F CA 1.550 59.555 58.000 0.008 0.000 1.313 174 F CB -0.250 38.755 39.000 0.008 0.000 1.024 174 F HN 0.593 nan 8.300 nan 0.000 0.495 175 D N 0.397 120.891 120.400 0.156 0.000 2.133 175 D HA -0.197 4.444 4.640 0.001 0.000 0.195 175 D C 1.727 178.065 176.300 0.062 0.000 0.997 175 D CA 1.400 55.457 54.000 0.094 0.000 0.840 175 D CB -0.324 40.514 40.800 0.063 0.000 0.947 175 D HN 0.218 nan 8.370 nan 0.000 0.452 176 D N -0.643 119.779 120.400 0.037 0.000 2.347 176 D HA -0.036 4.605 4.640 0.001 0.000 0.215 176 D C 2.145 178.465 176.300 0.034 0.000 0.976 176 D CA 0.016 54.030 54.000 0.022 0.000 0.884 176 D CB 0.292 41.091 40.800 -0.002 0.000 0.915 176 D HN 0.329 nan 8.370 nan 0.000 0.526 177 L N 1.093 122.352 121.223 0.059 0.000 2.083 177 L HA -0.165 4.176 4.340 0.001 0.000 0.209 177 L C 2.302 179.210 176.870 0.063 0.000 1.083 177 L CA 1.101 55.986 54.840 0.075 0.000 0.752 177 L CB -0.380 41.762 42.059 0.138 0.000 0.899 177 L HN 0.018 nan 8.230 nan 0.000 0.433 178 K N -0.264 120.174 120.400 0.062 0.000 2.525 178 K HA -0.045 4.276 4.320 0.001 0.000 0.192 178 K C 0.166 176.787 176.600 0.036 0.000 1.029 178 K CA 0.661 56.977 56.287 0.047 0.000 1.029 178 K CB -0.264 32.263 32.500 0.045 0.000 0.814 178 K HN 0.256 nan 8.250 nan 0.000 0.503 179 N N 0.972 119.692 118.700 0.034 0.000 2.711 179 N HA 0.278 5.019 4.740 0.001 0.000 0.263 179 N C -1.556 173.968 175.510 0.023 0.000 1.667 179 N CA -0.240 52.826 53.050 0.026 0.000 0.785 179 N CB 0.659 39.160 38.487 0.023 0.000 1.231 179 N HN 0.018 nan 8.380 nan 0.000 0.503 180 I N 0.119 120.704 120.570 0.025 0.000 2.365 180 I HA 0.121 4.291 4.170 0.001 0.000 0.291 180 I C 0.303 176.433 176.117 0.021 0.000 1.004 180 I CA -0.644 60.670 61.300 0.023 0.000 1.311 180 I CB 0.824 38.840 38.000 0.027 0.000 1.401 180 I HN 0.258 nan 8.210 nan 0.000 0.491 181 D N 4.494 124.905 120.400 0.019 0.000 2.554 181 D HA -0.119 4.521 4.640 0.001 0.000 0.251 181 D C 1.149 177.462 176.300 0.022 0.000 1.213 181 D CA 0.664 54.675 54.000 0.019 0.000 0.900 181 D CB 0.816 41.626 40.800 0.017 0.000 1.135 181 D HN 0.535 nan 8.370 nan 0.000 0.522 182 T N 3.114 117.681 114.554 0.022 0.000 3.155 182 T HA -0.112 4.238 4.350 0.001 0.000 0.264 182 T C 1.462 176.179 174.700 0.028 0.000 1.160 182 T CA 0.724 62.839 62.100 0.024 0.000 1.075 182 T CB -0.018 68.863 68.868 0.021 0.000 0.921 182 T HN 0.304 nan 8.240 nan 0.000 0.533 183 K N 0.381 120.797 120.400 0.027 0.000 2.437 183 K HA 0.165 4.486 4.320 0.001 0.000 0.198 183 K C 1.035 177.655 176.600 0.033 0.000 1.024 183 K CA 0.286 56.592 56.287 0.031 0.000 1.148 183 K CB 0.216 32.731 32.500 0.025 0.000 0.860 183 K HN 0.166 nan 8.250 nan 0.000 0.515 184 K N 0.567 120.986 120.400 0.031 0.000 2.501 184 K HA 0.193 4.514 4.320 0.001 0.000 0.204 184 K C -0.492 176.122 176.600 0.023 0.000 1.067 184 K CA -0.159 56.142 56.287 0.024 0.000 1.060 184 K CB 0.988 33.501 32.500 0.022 0.000 0.873 184 K HN 0.061 nan 8.250 nan 0.000 0.540 185 L N 2.683 123.928 121.223 0.038 0.000 2.270 185 L HA 0.334 4.674 4.340 0.001 0.000 0.286 185 L C 0.136 177.040 176.870 0.056 0.000 1.059 185 L CA -0.423 54.440 54.840 0.038 0.000 0.839 185 L CB 0.441 42.523 42.059 0.038 0.000 1.221 185 L HN 0.007 nan 8.230 nan 0.000 0.431 186 L N 5.245 126.465 121.223 -0.006 0.000 2.480 186 L HA 0.147 4.488 4.340 0.001 0.000 0.243 186 L C 0.634 177.488 176.870 -0.026 0.000 1.315 186 L CA -0.417 54.375 54.840 -0.080 0.000 1.231 186 L CB -0.172 41.729 42.059 -0.263 0.000 1.444 186 L HN 0.462 nan 8.230 nan 0.000 0.409 187 V N -1.148 118.809 119.914 0.072 0.000 3.336 187 V HA 0.348 4.469 4.120 0.001 0.000 0.304 187 V C 0.871 176.955 176.094 -0.018 0.000 1.073 187 V CA -1.107 61.197 62.300 0.007 0.000 1.074 187 V CB 0.821 32.651 31.823 0.010 0.000 1.161 187 V HN 0.674 nan 8.190 nan 0.000 0.460 188 R N 0.855 121.285 120.500 -0.116 0.000 2.538 188 R HA 0.416 4.756 4.340 0.001 0.000 0.273 188 R C 0.254 176.408 176.300 -0.244 0.000 0.967 188 R CA 1.358 57.305 56.100 -0.254 0.000 1.101 188 R CB -0.658 29.532 30.300 -0.184 0.000 0.908 188 R HN 1.759 nan 8.270 nan 0.000 0.411 189 G N 2.322 110.819 108.800 -0.505 0.000 2.369 189 G HA2 0.146 4.106 3.960 0.001 0.000 0.307 189 G HA3 0.146 4.106 3.960 0.001 0.000 0.307 189 G C -2.098 172.687 174.900 -0.191 0.000 1.327 189 G CA -0.726 44.194 45.100 -0.301 0.000 0.963 189 G HN 0.601 nan 8.290 nan 0.000 0.590 190 L N 0.111 121.338 121.223 0.008 0.000 2.307 190 L HA 0.865 5.206 4.340 0.001 0.000 0.282 190 L C -1.015 175.739 176.870 -0.194 0.000 1.051 190 L CA -0.907 54.029 54.840 0.160 0.000 0.804 190 L CB 0.747 42.946 42.059 0.233 0.000 1.197 190 L HN 0.558 nan 8.230 nan 0.000 0.431 191 Y N 3.938 124.299 120.300 0.102 0.000 2.462 191 Y HA 0.594 5.145 4.550 0.001 0.000 0.346 191 Y C -0.192 175.724 175.900 0.027 0.000 0.976 191 Y CA -0.780 57.340 58.100 0.033 0.000 1.044 191 Y CB 1.729 40.178 38.460 -0.019 0.000 1.230 191 Y HN 0.488 nan 8.280 nan 0.000 0.455 192 R N 3.442 123.982 120.500 0.066 0.000 2.445 192 R HA 0.649 4.990 4.340 0.001 0.000 0.308 192 R C -1.623 174.585 176.300 -0.154 0.000 0.961 192 R CA -0.534 55.473 56.100 -0.155 0.000 0.862 192 R CB 0.833 30.951 30.300 -0.303 0.000 1.144 192 R HN 0.766 nan 8.270 nan 0.000 0.447 193 I N 2.787 123.223 120.570 -0.223 0.000 2.339 193 I HA 0.197 4.368 4.170 0.001 0.000 0.290 193 I C -0.217 175.705 176.117 -0.325 0.000 0.994 193 I CA -0.415 60.703 61.300 -0.304 0.000 1.191 193 I CB 2.061 39.817 38.000 -0.408 0.000 1.343 193 I HN 0.492 nan 8.210 nan 0.000 0.458 194 S N 6.392 121.955 115.700 -0.230 0.000 2.410 194 S HA 0.459 4.930 4.470 0.001 0.000 0.304 194 S C -0.480 173.994 174.600 -0.209 0.000 1.095 194 S CA -0.433 57.744 58.200 -0.038 0.000 1.089 194 S CB 0.089 63.366 63.200 0.128 0.000 0.968 194 S HN 0.237 nan 8.310 nan 0.000 0.480 195 F N 2.536 122.568 119.950 0.136 0.000 2.375 195 F HA 0.457 4.985 4.527 0.002 0.000 0.362 195 F C 1.053 176.881 175.800 0.046 0.000 1.129 195 F CA -0.215 57.829 58.000 0.074 0.000 1.154 195 F CB 1.060 40.082 39.000 0.037 0.000 1.205 195 F HN 0.447 nan 8.300 nan 0.000 0.513 196 T N 0.867 115.565 114.554 0.239 0.000 2.565 196 T HA 0.693 5.044 4.350 0.001 0.000 0.266 196 T C -0.528 174.321 174.700 0.248 0.000 0.905 196 T CA -0.302 61.892 62.100 0.156 0.000 1.122 196 T CB 1.382 70.283 68.868 0.056 0.000 1.437 196 T HN 0.525 nan 8.240 nan 0.000 0.506 197 T N -0.677 113.956 114.554 0.131 0.000 2.907 197 T HA 0.457 4.807 4.350 0.001 0.000 0.292 197 T C 0.347 175.137 174.700 0.151 0.000 1.043 197 T CA -0.602 61.621 62.100 0.205 0.000 1.003 197 T CB 1.280 70.135 68.868 -0.022 0.000 1.084 197 T HN 0.615 nan 8.240 nan 0.000 0.483 198 Y N 2.330 122.746 120.300 0.194 0.000 2.200 198 Y HA 0.221 4.772 4.550 0.001 0.000 0.290 198 Y C 1.110 176.962 175.900 -0.081 0.000 1.137 198 Y CA 1.136 59.312 58.100 0.127 0.000 1.163 198 Y CB 0.072 38.634 38.460 0.169 0.000 0.988 198 Y HN 0.662 nan 8.280 nan 0.000 0.518 199 K N 1.985 122.342 120.400 -0.072 0.000 2.234 199 K HA 0.249 4.570 4.320 0.001 0.000 0.282 199 K C -2.684 173.783 176.600 -0.221 0.000 1.039 199 K CA -2.337 53.840 56.287 -0.185 0.000 0.928 199 K CB 0.846 33.326 32.500 -0.034 0.000 1.039 199 K HN -0.010 nan 8.250 nan 0.000 0.470 200 P HA 0.168 nan 4.420 nan 0.000 0.274 200 P C -0.097 177.105 177.300 -0.163 0.000 1.231 200 P CA 0.120 63.091 63.100 -0.216 0.000 0.790 200 P CB 0.973 32.547 31.700 -0.210 0.000 0.951 201 G N 1.105 109.815 108.800 -0.151 0.000 2.584 201 G HA2 -0.156 3.805 3.960 0.001 0.000 0.229 201 G HA3 -0.156 3.805 3.960 0.001 0.000 0.229 201 G C -0.871 173.951 174.900 -0.131 0.000 1.320 201 G CA -0.701 44.325 45.100 -0.124 0.000 0.891 201 G HN 0.511 nan 8.290 nan 0.000 0.573 202 E N -0.421 119.714 120.200 -0.109 0.000 2.384 202 E HA 0.495 4.846 4.350 0.001 0.000 0.266 202 E C 0.144 176.664 176.600 -0.133 0.000 1.012 202 E CA 0.028 56.361 56.400 -0.111 0.000 0.901 202 E CB 1.618 31.271 29.700 -0.078 0.000 0.967 202 E HN 0.683 nan 8.360 nan 0.000 0.435 203 V N 2.650 122.457 119.914 -0.177 0.000 3.159 203 V HA 0.449 4.570 4.120 0.001 0.000 0.308 203 V C -0.749 175.217 176.094 -0.214 0.000 1.190 203 V CA -0.796 61.373 62.300 -0.220 0.000 1.037 203 V CB 2.864 34.456 31.823 -0.385 0.000 1.060 203 V HN 0.567 nan 8.190 nan 0.000 0.437 204 K N 1.178 121.495 120.400 -0.138 0.000 2.513 204 K HA 0.741 5.062 4.320 0.001 0.000 0.251 204 K C -0.654 175.979 176.600 0.055 0.000 0.939 204 K CA 0.248 56.471 56.287 -0.106 0.000 0.793 204 K CB 2.053 34.537 32.500 -0.027 0.000 1.241 204 K HN 1.310 nan 8.250 nan 0.000 0.431 205 G N 1.105 109.851 108.800 -0.089 0.000 2.345 205 G HA2 0.075 4.035 3.960 0.001 0.000 0.310 205 G HA3 0.075 4.035 3.960 0.001 0.000 0.310 205 G C -1.237 173.774 174.900 0.186 0.000 1.476 205 G CA -0.496 44.715 45.100 0.185 0.000 0.978 205 G HN 0.675 nan 8.290 nan 0.000 0.656 206 S N -0.918 115.020 115.700 0.396 0.000 2.652 206 S HA 0.920 5.390 4.470 0.001 0.000 0.270 206 S C -0.282 174.543 174.600 0.375 0.000 1.243 206 S CA 0.130 58.600 58.200 0.450 0.000 0.999 206 S CB 1.322 64.795 63.200 0.456 0.000 0.973 206 S HN 2.006 nan 8.310 nan 0.000 0.544 207 F N -1.313 118.718 119.950 0.136 0.000 2.654 207 F HA 0.770 5.298 4.527 0.001 0.000 0.308 207 F C -1.415 174.224 175.800 -0.270 0.000 1.108 207 F CA -1.387 56.568 58.000 -0.075 0.000 0.957 207 F CB 1.273 40.237 39.000 -0.059 0.000 1.309 207 F HN 0.585 nan 8.300 nan 0.000 0.446 208 V N 2.571 122.347 119.914 -0.230 0.000 2.487 208 V HA 0.899 5.020 4.120 0.001 0.000 0.298 208 V C -0.814 175.082 176.094 -0.329 0.000 1.028 208 V CA -0.254 61.675 62.300 -0.618 0.000 0.860 208 V CB 1.012 32.310 31.823 -0.875 0.000 0.991 208 V HN 1.392 nan 8.190 nan 0.000 0.427 209 A N 4.872 127.455 122.820 -0.394 0.000 2.324 209 A HA 0.909 5.230 4.320 0.001 0.000 0.330 209 A C -0.147 177.283 177.584 -0.258 0.000 1.165 209 A CA -0.459 51.324 52.037 -0.423 0.000 0.813 209 A CB 1.532 19.846 19.000 -1.143 0.000 1.197 209 A HN 0.939 nan 8.150 nan 0.000 0.484 210 S N 0.249 115.889 115.700 -0.099 0.000 2.532 210 S HA 0.620 5.090 4.470 0.001 0.000 0.299 210 S C -0.885 173.749 174.600 0.056 0.000 1.105 210 S CA -0.471 57.715 58.200 -0.024 0.000 1.018 210 S CB 1.656 64.840 63.200 -0.027 0.000 1.021 210 S HN 0.649 nan 8.310 nan 0.000 0.483 211 V N 2.073 122.008 119.914 0.034 0.000 2.531 211 V HA 0.844 4.965 4.120 0.001 0.000 0.301 211 V C 0.371 176.385 176.094 -0.134 0.000 1.034 211 V CA -0.517 61.776 62.300 -0.013 0.000 0.865 211 V CB 1.836 33.688 31.823 0.048 0.000 0.995 211 V HN 0.968 nan 8.190 nan 0.000 0.424 212 G N 4.137 112.708 108.800 -0.382 0.000 2.566 212 G HA2 0.765 4.726 3.960 0.001 0.000 0.311 212 G HA3 0.765 4.726 3.960 0.001 0.000 0.311 212 G C -1.449 172.920 174.900 -0.884 0.000 1.322 212 G CA -0.595 44.077 45.100 -0.713 0.000 0.969 212 G HN 0.581 nan 8.290 nan 0.000 0.490 213 L N 1.942 122.938 121.223 -0.377 0.000 2.356 213 L HA 0.355 4.696 4.340 0.001 0.000 0.277 213 L C -0.452 176.542 176.870 0.207 0.000 0.996 213 L CA -0.961 53.807 54.840 -0.119 0.000 0.822 213 L CB 2.383 44.411 42.059 -0.051 0.000 1.256 213 L HN 0.359 nan 8.230 nan 0.000 0.413 214 L N 4.621 126.040 121.223 0.327 0.000 2.384 214 L HA 0.404 4.744 4.340 0.001 0.000 0.258 214 L C -1.151 175.884 176.870 0.274 0.000 1.266 214 L CA 0.603 55.646 54.840 0.338 0.000 1.162 214 L CB -0.922 41.306 42.059 0.282 0.000 1.375 214 L HN 0.421 nan 8.230 nan 0.000 0.420 215 F N 3.490 123.474 119.950 0.057 0.000 2.690 215 F HA 0.450 4.978 4.527 0.001 0.000 0.311 215 F C -2.444 173.369 175.800 0.022 0.000 1.111 215 F CA -1.591 56.420 58.000 0.018 0.000 1.003 215 F CB 1.381 40.381 39.000 0.001 0.000 1.283 215 F HN 0.134 nan 8.300 nan 0.000 0.442 216 P HA 0.145 nan 4.420 nan 0.000 0.261 216 P C -2.601 174.750 177.300 0.086 0.000 1.183 216 P CA -0.366 62.622 63.100 -0.186 0.000 0.761 216 P CB 0.068 31.546 31.700 -0.371 0.000 0.785 217 P HA 0.209 nan 4.420 nan 0.000 0.278 217 P C 0.533 177.897 177.300 0.108 0.000 1.266 217 P CA -0.043 63.136 63.100 0.131 0.000 0.807 217 P CB 0.594 32.352 31.700 0.097 0.000 1.094 218 G N 0.156 109.024 108.800 0.112 0.000 2.198 218 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 218 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 218 G C -0.194 174.760 174.900 0.090 0.000 1.025 218 G CA -0.108 45.047 45.100 0.090 0.000 0.769 218 G HN 0.470 nan 8.290 nan 0.000 0.507 219 I N 1.063 121.705 120.570 0.120 0.000 2.388 219 I HA 0.254 4.424 4.170 0.001 0.000 0.281 219 I C -2.166 174.024 176.117 0.121 0.000 1.046 219 I CA -2.415 58.954 61.300 0.116 0.000 1.187 219 I CB 1.669 39.751 38.000 0.137 0.000 1.351 219 I HN -0.172 nan 8.210 nan 0.000 0.472 220 P HA 0.011 nan 4.420 nan 0.000 0.261 220 P C 1.034 178.395 177.300 0.102 0.000 1.183 220 P CA 0.859 64.015 63.100 0.094 0.000 0.761 220 P CB 0.567 32.310 31.700 0.071 0.000 0.785 221 G N 1.651 110.524 108.800 0.122 0.000 2.179 221 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 221 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 221 G C 0.644 175.622 174.900 0.130 0.000 0.977 221 G CA 0.299 45.481 45.100 0.136 0.000 0.641 221 G HN 0.442 nan 8.290 nan 0.000 0.533 222 V N -0.111 119.876 119.914 0.122 0.000 3.250 222 V HA 0.287 4.407 4.120 0.001 0.000 0.240 222 V C 1.487 177.615 176.094 0.057 0.000 1.275 222 V CA 1.283 63.650 62.300 0.111 0.000 1.206 222 V CB 0.759 32.699 31.823 0.196 0.000 0.976 222 V HN 0.322 nan 8.190 nan 0.000 0.467 223 S N 1.850 117.643 115.700 0.154 0.000 2.584 223 S HA 0.451 4.922 4.470 0.001 0.000 0.273 223 S C -2.427 172.184 174.600 0.018 0.000 1.311 223 S CA -0.684 57.606 58.200 0.150 0.000 1.034 223 S CB 1.137 64.484 63.200 0.246 0.000 0.939 223 S HN 0.204 nan 8.310 nan 0.000 0.513 224 P HA 0.276 nan 4.420 nan 0.000 0.269 224 P C -0.998 176.356 177.300 0.089 0.000 1.215 224 P CA -0.148 62.924 63.100 -0.047 0.000 0.780 224 P CB 0.380 32.025 31.700 -0.091 0.000 0.898 225 L N 2.189 123.511 121.223 0.164 0.000 2.354 225 L HA 0.605 4.946 4.340 0.001 0.000 0.269 225 L C -0.083 176.907 176.870 0.199 0.000 1.005 225 L CA -0.764 54.193 54.840 0.195 0.000 0.819 225 L CB 1.634 43.838 42.059 0.241 0.000 1.311 225 L HN 0.218 nan 8.230 nan 0.000 0.423 226 I N 1.289 121.966 120.570 0.179 0.000 2.647 226 I HA 0.538 4.709 4.170 0.001 0.000 0.295 226 I C -1.005 175.243 176.117 0.218 0.000 1.078 226 I CA -0.613 60.793 61.300 0.177 0.000 1.048 226 I CB 2.196 40.258 38.000 0.103 0.000 1.239 226 I HN 0.554 nan 8.210 nan 0.000 0.421 227 H N 2.529 121.683 119.070 0.140 0.000 3.060 227 H HA 0.169 4.725 4.556 0.001 0.000 0.330 227 H C -0.126 175.308 175.328 0.177 0.000 1.305 227 H CA -0.152 55.970 56.048 0.125 0.000 1.209 227 H CB 2.434 32.263 29.762 0.112 0.000 1.913 227 H HN 0.640 nan 8.280 nan 0.000 0.534 228 S N 1.719 117.564 115.700 0.240 0.000 2.470 228 S HA -0.015 4.455 4.470 0.001 0.000 0.225 228 S C 0.681 175.581 174.600 0.501 0.000 1.006 228 S CA 0.016 58.375 58.200 0.265 0.000 0.934 228 S CB 0.256 63.448 63.200 -0.013 0.000 0.778 228 S HN 0.530 nan 8.310 nan 0.000 0.517 229 N N 2.024 121.077 118.700 0.588 0.000 2.444 229 N HA 0.291 5.031 4.740 0.001 0.000 0.262 229 N C -2.511 173.000 175.510 0.002 0.000 0.974 229 N CA -1.904 51.295 53.050 0.247 0.000 0.933 229 N CB 2.016 40.586 38.487 0.138 0.000 1.137 229 N HN -0.063 nan 8.380 nan 0.000 0.498 230 P HA -0.021 nan 4.420 nan 0.000 0.219 230 P C 0.522 177.663 177.300 -0.266 0.000 1.150 230 P CA 1.086 63.926 63.100 -0.434 0.000 0.814 230 P CB 0.570 31.848 31.700 -0.704 0.000 0.787 231 E N -0.188 119.894 120.200 -0.198 0.000 2.031 231 E HA -0.208 4.143 4.350 0.001 0.000 0.193 231 E C 2.054 178.539 176.600 -0.190 0.000 0.994 231 E CA 1.184 57.484 56.400 -0.166 0.000 0.800 231 E CB -0.795 28.837 29.700 -0.114 0.000 0.752 231 E HN 0.197 nan 8.360 nan 0.000 0.447 232 E N 0.406 120.457 120.200 -0.249 0.000 2.085 232 E HA -0.185 4.165 4.350 0.001 0.000 0.194 232 E C 1.855 178.262 176.600 -0.322 0.000 0.994 232 E CA 0.740 56.928 56.400 -0.354 0.000 0.801 232 E CB -0.316 28.965 29.700 -0.698 0.000 0.743 232 E HN 0.207 nan 8.360 nan 0.000 0.453 233 L N 0.855 121.906 121.223 -0.286 0.000 2.079 233 L HA -0.181 4.160 4.340 0.001 0.000 0.210 233 L C 2.420 179.203 176.870 -0.146 0.000 1.081 233 L CA 2.273 57.043 54.840 -0.116 0.000 0.752 233 L CB -0.771 41.289 42.059 0.002 0.000 0.896 233 L HN 0.331 nan 8.230 nan 0.000 0.433 234 Q N -0.396 119.288 119.800 -0.194 0.000 2.016 234 Q HA -0.284 4.057 4.340 0.001 0.000 0.200 234 Q C 2.380 178.267 176.000 -0.189 0.000 0.978 234 Q CA 2.059 57.725 55.803 -0.228 0.000 0.833 234 Q CB -0.249 28.361 28.738 -0.213 0.000 0.895 234 Q HN 0.559 nan 8.270 nan 0.000 0.427 235 K N -0.086 120.224 120.400 -0.151 0.000 2.059 235 K HA -0.267 4.054 4.320 0.001 0.000 0.212 235 K C 2.099 178.644 176.600 -0.092 0.000 1.050 235 K CA 2.152 58.372 56.287 -0.112 0.000 0.927 235 K CB -0.054 32.387 32.500 -0.099 0.000 0.714 235 K HN 0.377 nan 8.250 nan 0.000 0.447 236 Q N -0.501 119.248 119.800 -0.083 0.000 2.079 236 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 236 Q C 2.178 178.151 176.000 -0.045 0.000 0.974 236 Q CA 1.283 57.064 55.803 -0.037 0.000 0.840 236 Q CB -0.123 28.619 28.738 0.006 0.000 0.898 236 Q HN 0.430 nan 8.270 nan 0.000 0.430 237 A N 0.885 123.639 122.820 -0.110 0.000 1.972 237 A HA -0.155 4.166 4.320 0.001 0.000 0.219 237 A C 2.020 179.493 177.584 -0.185 0.000 1.169 237 A CA 1.018 52.942 52.037 -0.188 0.000 0.635 237 A CB -0.531 18.156 19.000 -0.521 0.000 0.810 237 A HN 0.276 nan 8.150 nan 0.000 0.446 238 I N -0.489 119.975 120.570 -0.177 0.000 2.133 238 I HA -0.240 3.931 4.170 0.001 0.000 0.238 238 I C 3.022 179.099 176.117 -0.065 0.000 1.074 238 I CA 1.012 62.233 61.300 -0.131 0.000 1.342 238 I CB -0.412 37.513 38.000 -0.125 0.000 1.053 238 I HN 0.343 nan 8.210 nan 0.000 0.404 239 A N 0.817 123.608 122.820 -0.049 0.000 1.917 239 A HA -0.261 4.060 4.320 0.001 0.000 0.219 239 A C 2.509 180.094 177.584 0.001 0.000 1.182 239 A CA 2.177 54.202 52.037 -0.020 0.000 0.633 239 A CB -0.965 18.027 19.000 -0.014 0.000 0.819 239 A HN 0.476 nan 8.150 nan 0.000 0.448 240 A N -0.630 122.197 122.820 0.011 0.000 1.902 240 A HA -0.184 4.136 4.320 0.001 0.000 0.217 240 A C 1.983 179.596 177.584 0.050 0.000 1.181 240 A CA 1.661 53.724 52.037 0.044 0.000 0.623 240 A CB -0.473 18.572 19.000 0.074 0.000 0.818 240 A HN 0.631 nan 8.150 nan 0.000 0.443 241 E N -1.046 119.178 120.200 0.039 0.000 2.152 241 E HA -0.153 4.198 4.350 0.001 0.000 0.192 241 E C 1.988 178.605 176.600 0.028 0.000 0.983 241 E CA 0.946 57.374 56.400 0.047 0.000 0.818 241 E CB -0.029 29.698 29.700 0.046 0.000 0.758 241 E HN 0.663 nan 8.360 nan 0.000 0.467 242 E N 0.706 120.913 120.200 0.011 0.000 2.077 242 E HA -0.161 4.189 4.350 0.001 0.000 0.193 242 E C 2.031 178.641 176.600 0.016 0.000 0.989 242 E CA 1.234 57.638 56.400 0.007 0.000 0.800 242 E CB -0.196 29.502 29.700 -0.003 0.000 0.746 242 E HN 0.039 nan 8.360 nan 0.000 0.452 243 S N -0.605 115.108 115.700 0.021 0.000 2.370 243 S HA -0.172 4.299 4.470 0.001 0.000 0.226 243 S C 1.917 176.536 174.600 0.033 0.000 1.033 243 S CA 1.288 59.504 58.200 0.027 0.000 1.011 243 S CB -0.368 62.852 63.200 0.032 0.000 0.852 243 S HN 0.309 nan 8.310 nan 0.000 0.457 244 L N 1.449 122.696 121.223 0.040 0.000 2.027 244 L HA 0.052 4.392 4.340 0.001 0.000 0.206 244 L C 2.288 179.180 176.870 0.037 0.000 1.074 244 L CA 1.958 56.825 54.840 0.045 0.000 0.745 244 L CB -0.844 41.251 42.059 0.059 0.000 0.898 244 L HN 0.215 nan 8.230 nan 0.000 0.433 245 K N -0.301 120.118 120.400 0.032 0.000 2.000 245 K HA -0.294 4.026 4.320 0.001 0.000 0.218 245 K C 2.257 178.870 176.600 0.022 0.000 1.053 245 K CA 2.350 58.652 56.287 0.025 0.000 0.946 245 K CB -0.331 32.180 32.500 0.019 0.000 0.723 245 K HN 0.230 nan 8.250 nan 0.000 0.446 246 K N 0.143 120.555 120.400 0.019 0.000 2.059 246 K HA -0.227 4.093 4.320 0.001 0.000 0.212 246 K C 2.044 178.655 176.600 0.019 0.000 1.050 246 K CA 1.669 57.966 56.287 0.017 0.000 0.927 246 K CB -0.212 32.297 32.500 0.015 0.000 0.714 246 K HN 0.245 nan 8.250 nan 0.000 0.447 247 A N 0.462 123.295 122.820 0.023 0.000 1.972 247 A HA -0.075 4.245 4.320 0.001 0.000 0.219 247 A C 2.047 179.645 177.584 0.023 0.000 1.169 247 A CA 1.803 53.854 52.037 0.023 0.000 0.635 247 A CB -0.476 18.541 19.000 0.028 0.000 0.810 247 A HN 0.461 nan 8.150 nan 0.000 0.446 248 A N -0.748 122.086 122.820 0.024 0.000 2.251 248 A HA 0.427 4.747 4.320 0.001 0.000 0.209 248 A C 1.476 179.071 177.584 0.019 0.000 1.187 248 A CA 1.154 53.205 52.037 0.023 0.000 0.823 248 A CB -0.390 18.626 19.000 0.027 0.000 0.846 248 A HN 0.833 nan 8.150 nan 0.000 0.486 249 S N -2.163 113.547 115.700 0.017 0.000 4.341 249 S HA 0.765 5.235 4.470 0.001 0.000 0.220 249 S C 0.026 174.633 174.600 0.012 0.000 1.133 249 S CA 0.764 58.973 58.200 0.014 0.000 1.679 249 S CB 0.473 63.681 63.200 0.013 0.000 1.237 249 S HN 1.230 nan 8.310 nan 0.000 0.744 250 D N 0.000 120.407 120.400 0.011 0.000 6.856 250 D HA 0.000 4.641 4.640 0.001 0.000 0.175 250 D CA 0.000 nan 54.000 nan 0.000 0.868 250 D CB 0.000 nan 40.800 nan 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683