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 2wmd_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKLVVVFGGT GAQGGSVART LLEDGTFKVR VVTRNPRKKA AKELRLQGAE DATA SEQUENCE VVQGDQDDQV IMELALNGAY ATFIVTNYWE SCSQEQEVKQ GKLLADLARR DATA SEQUENCE LGLHYVVYSG LENIKKLTAG RLAAAHFDGK GEVEEYFRDI GVPMTSVRLP DATA SEQUENCE CYFENLLSHF LPQKAPDGKS YLLSLPTGDV PMDGMSVSDL GPVVLSLLKM DATA SEQUENCE PEKYVGQNIG LSTCRHTAEE YAALLTKHTR KVVHDAKMTP EDYEKLGFPG DATA SEQUENCE ARDLANMFRF YALRPDRDIE LTLRLNPKAL TLDQWLEQHK GDFNL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.574 176.600 -0.043 0.000 0.988 4 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 4 K CB 0.000 32.429 32.500 -0.119 0.000 1.064 5 K N 0.989 121.339 120.400 -0.083 0.000 2.355 5 K HA 0.312 4.635 4.320 0.004 0.000 0.270 5 K C -0.522 176.224 176.600 0.243 0.000 1.003 5 K CA -0.244 56.052 56.287 0.014 0.000 0.957 5 K CB 0.662 32.967 32.500 -0.325 0.000 0.939 5 K HN 0.273 nan 8.250 nan 0.000 0.482 6 L N 2.400 123.766 121.223 0.237 0.000 2.282 6 L HA 0.476 4.819 4.340 0.004 0.000 0.288 6 L C -0.831 176.161 176.870 0.204 0.000 1.033 6 L CA -0.272 54.692 54.840 0.206 0.000 0.807 6 L CB 1.407 43.547 42.059 0.137 0.000 1.209 6 L HN 0.426 nan 8.230 nan 0.000 0.423 7 V N 6.042 126.030 119.914 0.124 0.000 2.384 7 V HA 0.447 4.569 4.120 0.004 0.000 0.287 7 V C -0.204 175.911 176.094 0.034 0.000 1.020 7 V CA -0.739 61.583 62.300 0.037 0.000 0.850 7 V CB 1.639 33.387 31.823 -0.125 0.000 0.987 7 V HN 0.531 nan 8.190 nan 0.000 0.436 8 V N 5.898 125.831 119.914 0.031 0.000 2.383 8 V HA 0.389 4.512 4.120 0.004 0.000 0.275 8 V C -0.062 175.998 176.094 -0.056 0.000 1.036 8 V CA -0.406 61.864 62.300 -0.051 0.000 0.889 8 V CB 1.782 33.555 31.823 -0.084 0.000 0.985 8 V HN 0.624 nan 8.190 nan 0.000 0.459 9 V N 6.297 126.148 119.914 -0.104 0.000 2.357 9 V HA 0.450 4.572 4.120 0.004 0.000 0.284 9 V C -0.237 175.805 176.094 -0.087 0.000 1.018 9 V CA -0.526 61.800 62.300 0.042 0.000 0.841 9 V CB 1.129 32.987 31.823 0.058 0.000 0.991 9 V HN 0.628 nan 8.190 nan 0.000 0.437 10 F N 2.269 122.323 119.950 0.174 0.000 2.410 10 F HA 0.562 5.091 4.527 0.004 0.000 0.334 10 F C 1.526 177.427 175.800 0.168 0.000 1.134 10 F CA 1.017 59.089 58.000 0.120 0.000 1.227 10 F CB 0.980 40.005 39.000 0.042 0.000 1.194 10 F HN 0.717 nan 8.300 nan 0.000 0.571 11 G N 1.148 110.129 108.800 0.302 0.000 2.153 11 G HA2 -0.266 3.697 3.960 0.004 0.000 0.252 11 G HA3 -0.266 3.697 3.960 0.004 0.000 0.252 11 G C 1.217 176.219 174.900 0.170 0.000 0.994 11 G CA 0.374 45.611 45.100 0.229 0.000 0.698 11 G HN 1.216 nan 8.290 nan 0.000 0.521 12 G N 0.131 109.007 108.800 0.127 0.000 2.450 12 G HA2 -0.029 3.933 3.960 0.004 0.000 0.220 12 G HA3 -0.029 3.933 3.960 0.004 0.000 0.220 12 G C 1.825 176.761 174.900 0.060 0.000 1.130 12 G CA 2.111 47.256 45.100 0.075 0.000 0.760 12 G HN 1.530 nan 8.290 nan 0.000 0.557 13 T N -1.821 112.773 114.554 0.067 0.000 3.160 13 T HA 0.403 4.756 4.350 0.004 0.000 0.257 13 T C 1.195 175.934 174.700 0.065 0.000 1.147 13 T CA 0.676 62.811 62.100 0.057 0.000 1.064 13 T CB 0.298 69.199 68.868 0.055 0.000 0.949 13 T HN 0.324 nan 8.240 nan 0.000 0.526 14 G N -0.368 108.482 108.800 0.083 0.000 2.938 14 G HA2 0.643 4.605 3.960 0.004 0.000 0.258 14 G HA3 0.643 4.605 3.960 0.004 0.000 0.258 14 G C 1.012 175.959 174.900 0.077 0.000 1.356 14 G CA -0.366 44.789 45.100 0.093 0.000 1.052 14 G HN 0.213 nan 8.290 nan 0.000 0.550 15 A N -0.973 121.900 122.820 0.087 0.000 1.841 15 A HA -0.029 4.294 4.320 0.004 0.000 0.214 15 A C 2.232 179.803 177.584 -0.022 0.000 1.195 15 A CA 2.016 54.068 52.037 0.025 0.000 0.611 15 A CB -0.858 18.165 19.000 0.038 0.000 0.835 15 A HN 0.642 nan 8.150 nan 0.000 0.443 16 Q N -1.002 118.819 119.800 0.035 0.000 1.993 16 Q HA -0.122 4.220 4.340 0.004 0.000 0.202 16 Q C 2.244 178.237 176.000 -0.013 0.000 0.984 16 Q CA 1.415 57.233 55.803 0.025 0.000 0.837 16 Q CB -0.511 28.361 28.738 0.224 0.000 0.902 16 Q HN 0.669 nan 8.270 nan 0.000 0.423 17 G N 0.019 108.905 108.800 0.144 0.000 2.443 17 G HA2 -0.166 3.797 3.960 0.004 0.000 0.219 17 G HA3 -0.166 3.797 3.960 0.004 0.000 0.219 17 G C 1.303 176.206 174.900 0.005 0.000 1.131 17 G CA 0.738 45.911 45.100 0.122 0.000 0.775 17 G HN 0.465 nan 8.290 nan 0.000 0.547 18 G N 0.470 109.277 108.800 0.011 0.000 2.418 18 G HA2 -0.198 3.764 3.960 0.004 0.000 0.217 18 G HA3 -0.198 3.764 3.960 0.004 0.000 0.217 18 G C 2.048 176.919 174.900 -0.048 0.000 1.158 18 G CA 1.457 46.553 45.100 -0.008 0.000 0.771 18 G HN 0.451 nan 8.290 nan 0.000 0.545 19 S N -0.465 115.184 115.700 -0.085 0.000 2.368 19 S HA -0.106 4.367 4.470 0.004 0.000 0.225 19 S C 2.556 177.067 174.600 -0.147 0.000 1.030 19 S CA 1.450 59.584 58.200 -0.110 0.000 0.999 19 S CB -0.293 62.823 63.200 -0.141 0.000 0.844 19 S HN 0.135 nan 8.310 nan 0.000 0.459 20 V N 2.036 121.803 119.914 -0.245 0.000 2.255 20 V HA -0.170 3.952 4.120 0.004 0.000 0.247 20 V C 2.815 178.828 176.094 -0.135 0.000 1.051 20 V CA 1.935 64.060 62.300 -0.292 0.000 1.018 20 V CB -1.345 30.117 31.823 -0.601 0.000 0.641 20 V HN 0.601 nan 8.190 nan 0.000 0.445 21 A N -0.373 122.397 122.820 -0.084 0.000 1.898 21 A HA -0.188 4.135 4.320 0.004 0.000 0.216 21 A C 2.388 179.961 177.584 -0.018 0.000 1.181 21 A CA 1.659 53.678 52.037 -0.030 0.000 0.620 21 A CB -0.477 18.517 19.000 -0.009 0.000 0.819 21 A HN 0.486 nan 8.150 nan 0.000 0.442 22 R N -0.996 119.489 120.500 -0.025 0.000 2.075 22 R HA -0.080 4.263 4.340 0.004 0.000 0.232 22 R C 2.275 178.571 176.300 -0.007 0.000 1.126 22 R CA 1.778 57.871 56.100 -0.011 0.000 0.963 22 R CB -0.676 29.618 30.300 -0.010 0.000 0.858 22 R HN 0.518 nan 8.270 nan 0.000 0.435 23 T N 1.451 115.993 114.554 -0.020 0.000 2.746 23 T HA -0.109 4.244 4.350 0.004 0.000 0.267 23 T C 1.697 176.410 174.700 0.020 0.000 1.039 23 T CA 1.031 63.127 62.100 -0.007 0.000 1.142 23 T CB -0.117 68.735 68.868 -0.027 0.000 0.866 23 T HN -0.002 nan 8.240 nan 0.000 0.444 24 L N 0.564 121.804 121.223 0.028 0.000 2.056 24 L HA 0.071 4.414 4.340 0.004 0.000 0.207 24 L C 2.321 179.235 176.870 0.073 0.000 1.078 24 L CA 1.311 56.203 54.840 0.086 0.000 0.749 24 L CB -0.874 41.245 42.059 0.100 0.000 0.901 24 L HN 0.257 nan 8.230 nan 0.000 0.433 25 L N -1.041 120.207 121.223 0.042 0.000 2.046 25 L HA -0.229 4.113 4.340 0.004 0.000 0.208 25 L C 2.596 179.480 176.870 0.023 0.000 1.077 25 L CA 1.374 56.233 54.840 0.032 0.000 0.747 25 L CB -0.495 41.576 42.059 0.020 0.000 0.896 25 L HN 0.374 nan 8.230 nan 0.000 0.432 26 E N 0.158 120.369 120.200 0.019 0.000 2.072 26 E HA -0.275 4.078 4.350 0.004 0.000 0.191 26 E C 1.696 178.304 176.600 0.012 0.000 0.985 26 E CA 1.708 58.115 56.400 0.013 0.000 0.801 26 E CB 0.112 29.819 29.700 0.011 0.000 0.750 26 E HN 0.486 nan 8.360 nan 0.000 0.452 27 D N -1.564 118.849 120.400 0.022 0.000 2.097 27 D HA -0.104 4.539 4.640 0.004 0.000 0.197 27 D C 1.402 177.700 176.300 -0.002 0.000 0.984 27 D CA 2.471 56.481 54.000 0.017 0.000 0.826 27 D CB -0.059 40.765 40.800 0.041 0.000 0.973 27 D HN 0.330 nan 8.370 nan 0.000 0.460 28 G N -1.625 107.179 108.800 0.007 0.000 2.234 28 G HA2 -0.343 3.620 3.960 0.004 0.000 0.235 28 G HA3 -0.343 3.620 3.960 0.004 0.000 0.235 28 G C 1.395 176.241 174.900 -0.090 0.000 0.997 28 G CA 0.852 45.937 45.100 -0.024 0.000 0.623 28 G HN 0.372 nan 8.290 nan 0.000 0.514 29 T N 0.580 115.030 114.554 -0.172 0.000 2.665 29 T HA 0.099 4.452 4.350 0.004 0.000 0.268 29 T C 0.856 175.216 174.700 -0.566 0.000 1.035 29 T CA 1.610 63.440 62.100 -0.450 0.000 1.151 29 T CB -0.176 68.261 68.868 -0.719 0.000 0.862 29 T HN 0.349 nan 8.240 nan 0.000 0.438 30 F N 0.923 120.856 119.950 -0.027 0.000 2.470 30 F HA 0.605 5.135 4.527 0.004 0.000 0.329 30 F C 0.551 176.346 175.800 -0.008 0.000 1.072 30 F CA -1.485 56.502 58.000 -0.021 0.000 0.989 30 F CB 0.664 39.671 39.000 0.013 0.000 1.193 30 F HN -0.195 nan 8.300 nan 0.000 0.481 31 K N 0.685 121.200 120.400 0.191 0.000 2.202 31 K HA 0.692 5.015 4.320 0.004 0.000 0.264 31 K C -0.970 175.706 176.600 0.128 0.000 1.010 31 K CA -0.492 55.865 56.287 0.117 0.000 0.940 31 K CB 0.708 33.256 32.500 0.080 0.000 0.983 31 K HN 0.534 nan 8.250 nan 0.000 0.475 32 V N 2.463 122.423 119.914 0.077 0.000 2.487 32 V HA 0.538 4.660 4.120 0.004 0.000 0.298 32 V C -0.142 175.965 176.094 0.021 0.000 1.028 32 V CA -0.913 61.417 62.300 0.050 0.000 0.860 32 V CB 1.512 33.361 31.823 0.042 0.000 0.991 32 V HN 0.888 nan 8.190 nan 0.000 0.427 33 R N 3.456 123.956 120.500 -0.000 0.000 2.343 33 R HA 0.733 5.076 4.340 0.004 0.000 0.320 33 R C -1.560 174.696 176.300 -0.074 0.000 0.956 33 R CA -0.377 55.704 56.100 -0.032 0.000 0.836 33 R CB 1.830 32.106 30.300 -0.039 0.000 1.151 33 R HN 0.552 nan 8.270 nan 0.000 0.450 34 V N 5.358 125.232 119.914 -0.067 0.000 2.427 34 V HA 0.314 4.436 4.120 0.004 0.000 0.286 34 V C -0.218 175.808 176.094 -0.114 0.000 1.034 34 V CA -0.705 61.545 62.300 -0.084 0.000 0.893 34 V CB 1.846 33.652 31.823 -0.028 0.000 0.982 34 V HN 0.495 nan 8.190 nan 0.000 0.452 35 V N 4.147 123.946 119.914 -0.190 0.000 2.370 35 V HA 0.628 4.751 4.120 0.004 0.000 0.279 35 V C 0.185 176.276 176.094 -0.005 0.000 1.029 35 V CA -0.114 62.100 62.300 -0.143 0.000 0.870 35 V CB 1.429 33.051 31.823 -0.337 0.000 0.984 35 V HN 0.965 nan 8.190 nan 0.000 0.451 36 T N 3.844 118.413 114.554 0.026 0.000 2.900 36 T HA 0.413 4.766 4.350 0.004 0.000 0.303 36 T C 0.709 175.440 174.700 0.053 0.000 1.142 36 T CA -0.648 61.484 62.100 0.053 0.000 1.007 36 T CB 1.771 70.662 68.868 0.040 0.000 1.156 36 T HN 0.634 nan 8.240 nan 0.000 0.490 37 R N 1.693 122.228 120.500 0.059 0.000 2.236 37 R HA 0.175 4.518 4.340 0.004 0.000 0.208 37 R C 0.257 176.579 176.300 0.036 0.000 1.036 37 R CA 0.404 56.532 56.100 0.048 0.000 1.001 37 R CB 0.134 30.462 30.300 0.047 0.000 0.896 37 R HN 0.318 nan 8.270 nan 0.000 0.464 38 N N -0.130 118.590 118.700 0.034 0.000 2.648 38 N HA 0.172 4.915 4.740 0.004 0.000 0.261 38 N C -2.436 173.088 175.510 0.024 0.000 1.138 38 N CA -2.085 50.982 53.050 0.027 0.000 0.804 38 N CB 1.678 40.181 38.487 0.027 0.000 1.237 38 N HN -0.242 nan 8.380 nan 0.000 0.532 39 P HA -0.043 nan 4.420 nan 0.000 0.228 39 P C 1.254 178.563 177.300 0.015 0.000 1.151 39 P CA 1.031 64.141 63.100 0.016 0.000 0.770 39 P CB 0.409 32.117 31.700 0.013 0.000 0.786 40 R N 0.336 120.845 120.500 0.015 0.000 2.193 40 R HA 0.034 4.377 4.340 0.004 0.000 0.213 40 R C 1.167 177.476 176.300 0.014 0.000 1.055 40 R CA 0.688 56.796 56.100 0.013 0.000 0.995 40 R CB -1.364 28.944 30.300 0.013 0.000 0.893 40 R HN 0.262 nan 8.270 nan 0.000 0.459 41 K N 0.971 121.381 120.400 0.017 0.000 2.561 41 K HA -0.073 4.250 4.320 0.004 0.000 0.280 41 K C 1.139 177.749 176.600 0.017 0.000 0.975 41 K CA 0.558 56.856 56.287 0.018 0.000 1.024 41 K CB 0.785 33.299 32.500 0.023 0.000 0.883 41 K HN 0.368 nan 8.250 nan 0.000 0.496 42 K N 2.758 123.167 120.400 0.015 0.000 2.052 42 K HA -0.314 4.009 4.320 0.004 0.000 0.215 42 K C 1.807 178.416 176.600 0.015 0.000 1.053 42 K CA 2.067 58.362 56.287 0.014 0.000 0.934 42 K CB -0.164 32.344 32.500 0.013 0.000 0.717 42 K HN 0.706 nan 8.250 nan 0.000 0.450 43 A N 0.513 123.344 122.820 0.019 0.000 1.933 43 A HA -0.100 4.222 4.320 0.004 0.000 0.218 43 A C 2.297 179.893 177.584 0.020 0.000 1.175 43 A CA 1.970 54.020 52.037 0.021 0.000 0.628 43 A CB -0.782 18.235 19.000 0.028 0.000 0.814 43 A HN 0.550 nan 8.150 nan 0.000 0.444 44 A N -0.321 122.511 122.820 0.020 0.000 1.897 44 A HA -0.065 4.258 4.320 0.004 0.000 0.215 44 A C 2.092 179.684 177.584 0.013 0.000 1.181 44 A CA 1.510 53.558 52.037 0.018 0.000 0.620 44 A CB -0.344 18.667 19.000 0.019 0.000 0.821 44 A HN 0.509 nan 8.150 nan 0.000 0.443 45 K N -0.157 120.250 120.400 0.013 0.000 2.097 45 K HA -0.159 4.163 4.320 0.004 0.000 0.206 45 K C 1.899 178.504 176.600 0.009 0.000 1.049 45 K CA 1.584 57.877 56.287 0.010 0.000 0.933 45 K CB -0.178 32.327 32.500 0.010 0.000 0.717 45 K HN 0.598 nan 8.250 nan 0.000 0.442 46 E N 0.860 121.066 120.200 0.010 0.000 2.110 46 E HA -0.158 4.194 4.350 0.004 0.000 0.193 46 E C 2.013 178.618 176.600 0.009 0.000 0.988 46 E CA 0.882 57.288 56.400 0.010 0.000 0.804 46 E CB -0.035 29.672 29.700 0.011 0.000 0.745 46 E HN 0.222 nan 8.360 nan 0.000 0.458 47 L N 0.235 121.464 121.223 0.010 0.000 2.093 47 L HA -0.134 4.209 4.340 0.004 0.000 0.208 47 L C 2.669 179.543 176.870 0.008 0.000 1.085 47 L CA 0.888 55.734 54.840 0.009 0.000 0.755 47 L CB -0.260 41.805 42.059 0.009 0.000 0.904 47 L HN 0.043 nan 8.230 nan 0.000 0.435 48 R N 0.543 121.047 120.500 0.007 0.000 2.081 48 R HA -0.154 4.189 4.340 0.004 0.000 0.235 48 R C 2.253 178.557 176.300 0.006 0.000 1.131 48 R CA 1.334 57.438 56.100 0.007 0.000 0.960 48 R CB -0.171 30.133 30.300 0.006 0.000 0.856 48 R HN 0.309 nan 8.270 nan 0.000 0.436 49 L N 0.233 121.460 121.223 0.006 0.000 2.275 49 L HA -0.139 4.203 4.340 0.004 0.000 0.215 49 L C 1.965 178.838 176.870 0.005 0.000 1.119 49 L CA 1.168 56.011 54.840 0.006 0.000 0.790 49 L CB -0.203 41.859 42.059 0.005 0.000 0.919 49 L HN 0.342 nan 8.230 nan 0.000 0.443 50 Q N -0.585 119.219 119.800 0.006 0.000 2.425 50 Q HA 0.085 4.428 4.340 0.004 0.000 0.204 50 Q C 1.336 177.341 176.000 0.008 0.000 0.933 50 Q CA 0.592 56.399 55.803 0.007 0.000 0.939 50 Q CB 0.581 29.323 28.738 0.007 0.000 1.044 50 Q HN 0.572 nan 8.270 nan 0.000 0.513 51 G N 0.000 108.805 108.800 0.008 0.000 2.192 51 G HA2 -0.189 3.773 3.960 0.004 0.000 0.193 51 G HA3 -0.189 3.773 3.960 0.004 0.000 0.193 51 G C 0.127 175.034 174.900 0.012 0.000 0.999 51 G CA -0.270 44.835 45.100 0.009 0.000 0.659 51 G HN 0.441 nan 8.290 nan 0.000 0.503 52 A N 0.440 123.266 122.820 0.010 0.000 2.477 52 A HA 0.558 4.881 4.320 0.004 0.000 0.246 52 A C 0.555 178.143 177.584 0.006 0.000 1.078 52 A CA 0.582 52.625 52.037 0.009 0.000 0.770 52 A CB 0.352 19.355 19.000 0.005 0.000 1.011 52 A HN 0.597 nan 8.150 nan 0.000 0.494 53 E N 2.293 122.496 120.200 0.005 0.000 2.217 53 E HA 0.344 4.696 4.350 0.004 0.000 0.279 53 E C -1.183 175.413 176.600 -0.008 0.000 1.068 53 E CA -0.198 56.203 56.400 0.001 0.000 0.882 53 E CB 0.444 30.146 29.700 0.003 0.000 1.039 53 E HN 0.356 nan 8.360 nan 0.000 0.418 54 V N 6.448 126.359 119.914 -0.005 0.000 2.347 54 V HA 0.234 4.357 4.120 0.004 0.000 0.280 54 V C 0.040 176.130 176.094 -0.008 0.000 1.021 54 V CA -0.610 61.685 62.300 -0.009 0.000 0.847 54 V CB 1.169 32.991 31.823 -0.000 0.000 0.990 54 V HN 0.550 nan 8.190 nan 0.000 0.444 55 V N 2.668 122.571 119.914 -0.018 0.000 2.715 55 V HA 0.630 4.752 4.120 0.004 0.000 0.310 55 V C -0.357 175.735 176.094 -0.003 0.000 1.054 55 V CA -0.899 61.394 62.300 -0.011 0.000 0.928 55 V CB 1.747 33.560 31.823 -0.018 0.000 1.007 55 V HN 0.840 nan 8.190 nan 0.000 0.437 56 Q N 1.452 121.258 119.800 0.009 0.000 2.296 56 Q HA 0.636 4.978 4.340 0.004 0.000 0.262 56 Q C -0.011 176.008 176.000 0.032 0.000 0.981 56 Q CA 0.506 56.321 55.803 0.021 0.000 0.905 56 Q CB 1.115 29.866 28.738 0.021 0.000 1.186 56 Q HN 1.322 nan 8.270 nan 0.000 0.399 57 G N 2.539 111.369 108.800 0.050 0.000 2.667 57 G HA2 0.229 4.191 3.960 0.004 0.000 0.294 57 G HA3 0.229 4.191 3.960 0.004 0.000 0.294 57 G C -2.084 172.875 174.900 0.097 0.000 1.467 57 G CA -0.551 44.595 45.100 0.076 0.000 0.852 57 G HN 0.568 nan 8.290 nan 0.000 0.521 58 D N -0.130 120.322 120.400 0.086 0.000 2.375 58 D HA 0.286 4.929 4.640 0.004 0.000 0.247 58 D C 0.910 177.253 176.300 0.072 0.000 1.061 58 D CA -0.467 53.578 54.000 0.074 0.000 0.834 58 D CB 2.612 43.438 40.800 0.043 0.000 1.247 58 D HN 0.357 nan 8.370 nan 0.000 0.489 59 Q N 1.333 121.169 119.800 0.059 0.000 2.437 59 Q HA -0.075 4.268 4.340 0.004 0.000 0.210 59 Q C 0.397 176.381 176.000 -0.027 0.000 0.972 59 Q CA 0.757 56.560 55.803 0.000 0.000 0.903 59 Q CB 0.427 29.126 28.738 -0.064 0.000 0.967 59 Q HN 0.429 nan 8.270 nan 0.000 0.486 60 D N 0.618 121.011 120.400 -0.013 0.000 2.312 60 D HA -0.047 4.595 4.640 0.004 0.000 0.211 60 D C -0.376 175.915 176.300 -0.016 0.000 0.964 60 D CA 0.828 54.814 54.000 -0.024 0.000 0.877 60 D CB 0.125 40.913 40.800 -0.020 0.000 0.924 60 D HN 0.146 nan 8.370 nan 0.000 0.515 61 D N 0.608 121.010 120.400 0.002 0.000 2.392 61 D HA 0.026 4.668 4.640 0.004 0.000 0.228 61 D C 1.166 177.474 176.300 0.013 0.000 1.074 61 D CA -0.232 53.773 54.000 0.008 0.000 0.838 61 D CB 1.829 42.641 40.800 0.020 0.000 1.067 61 D HN 0.011 nan 8.370 nan 0.000 0.511 62 Q N 2.081 121.881 119.800 0.001 0.000 2.050 62 Q HA -0.132 4.211 4.340 0.004 0.000 0.202 62 Q C 1.174 177.183 176.000 0.015 0.000 0.980 62 Q CA 1.453 57.256 55.803 -0.000 0.000 0.840 62 Q CB 0.273 29.004 28.738 -0.012 0.000 0.898 62 Q HN 0.295 nan 8.270 nan 0.000 0.424 63 V N 1.405 121.328 119.914 0.015 0.000 2.307 63 V HA -0.266 3.857 4.120 0.004 0.000 0.245 63 V C 2.406 178.519 176.094 0.032 0.000 1.045 63 V CA 1.639 63.951 62.300 0.020 0.000 1.024 63 V CB -0.491 31.341 31.823 0.015 0.000 0.651 63 V HN 0.410 nan 8.190 nan 0.000 0.449 64 I N -0.820 119.772 120.570 0.037 0.000 2.315 64 I HA -0.229 3.944 4.170 0.004 0.000 0.248 64 I C 2.557 178.719 176.117 0.076 0.000 1.117 64 I CA 1.272 62.601 61.300 0.050 0.000 1.404 64 I CB -0.494 37.535 38.000 0.048 0.000 1.071 64 I HN 0.284 nan 8.210 nan 0.000 0.419 65 M N 0.467 120.119 119.600 0.088 0.000 2.117 65 M HA -0.210 4.273 4.480 0.004 0.000 0.262 65 M C 2.203 178.571 176.300 0.115 0.000 1.065 65 M CA 1.616 56.997 55.300 0.135 0.000 1.114 65 M CB -1.231 31.432 32.600 0.105 0.000 1.361 65 M HN 0.284 nan 8.290 nan 0.000 0.408 66 E N 0.495 120.738 120.200 0.070 0.000 2.110 66 E HA -0.156 4.196 4.350 0.004 0.000 0.193 66 E C 2.104 178.738 176.600 0.058 0.000 0.988 66 E CA 0.882 57.317 56.400 0.059 0.000 0.804 66 E CB -0.000 29.722 29.700 0.038 0.000 0.745 66 E HN 0.465 nan 8.360 nan 0.000 0.458 67 L N 0.251 121.504 121.223 0.051 0.000 2.083 67 L HA -0.144 4.198 4.340 0.004 0.000 0.209 67 L C 2.629 179.525 176.870 0.043 0.000 1.083 67 L CA 0.986 55.851 54.840 0.042 0.000 0.752 67 L CB -0.452 41.628 42.059 0.034 0.000 0.899 67 L HN 0.227 nan 8.230 nan 0.000 0.433 68 A N -0.075 122.779 122.820 0.056 0.000 1.930 68 A HA -0.099 4.223 4.320 0.004 0.000 0.217 68 A C 2.179 179.784 177.584 0.035 0.000 1.175 68 A CA 1.252 53.306 52.037 0.028 0.000 0.627 68 A CB -0.470 18.550 19.000 0.033 0.000 0.815 68 A HN 0.381 nan 8.150 nan 0.000 0.443 69 L N -0.722 120.552 121.223 0.086 0.000 2.446 69 L HA 0.028 4.371 4.340 0.004 0.000 0.219 69 L C 0.784 177.700 176.870 0.076 0.000 1.116 69 L CA -0.277 54.622 54.840 0.098 0.000 0.844 69 L CB -0.578 41.565 42.059 0.140 0.000 0.970 69 L HN 0.401 nan 8.230 nan 0.000 0.457 70 N N 0.441 119.178 118.700 0.062 0.000 2.138 70 N HA -0.019 4.723 4.740 0.004 0.000 0.271 70 N C 1.159 176.705 175.510 0.061 0.000 1.272 70 N CA 1.207 54.290 53.050 0.055 0.000 0.819 70 N CB 0.297 38.811 38.487 0.044 0.000 1.052 70 N HN 0.314 nan 8.380 nan 0.000 0.479 71 G N 1.267 110.108 108.800 0.069 0.000 2.162 71 G HA2 -0.254 3.709 3.960 0.004 0.000 0.260 71 G HA3 -0.254 3.709 3.960 0.004 0.000 0.260 71 G C 0.092 175.056 174.900 0.107 0.000 0.976 71 G CA 0.195 45.343 45.100 0.079 0.000 0.655 71 G HN 0.893 nan 8.290 nan 0.000 0.533 72 A N -0.520 122.369 122.820 0.114 0.000 2.320 72 A HA 0.674 4.997 4.320 0.004 0.000 0.287 72 A C 0.645 178.346 177.584 0.195 0.000 1.181 72 A CA 0.531 52.656 52.037 0.145 0.000 0.831 72 A CB 0.535 19.606 19.000 0.117 0.000 1.102 72 A HN 1.126 nan 8.150 nan 0.000 0.513 73 Y N 2.956 123.318 120.300 0.104 0.000 2.242 73 Y HA 0.229 4.781 4.550 0.004 0.000 0.291 73 Y C 0.832 176.829 175.900 0.161 0.000 1.137 73 Y CA 1.660 59.838 58.100 0.130 0.000 1.181 73 Y CB 0.073 38.615 38.460 0.137 0.000 0.989 73 Y HN 0.883 nan 8.280 nan 0.000 0.527 74 A N -1.336 121.573 122.820 0.147 0.000 2.581 74 A HA 0.618 4.941 4.320 0.004 0.000 0.290 74 A C -1.112 176.526 177.584 0.091 0.000 1.119 74 A CA -0.047 52.026 52.037 0.060 0.000 0.670 74 A CB 1.154 20.214 19.000 0.099 0.000 1.280 74 A HN 0.061 nan 8.150 nan 0.000 0.425 75 T N -0.612 113.990 114.554 0.081 0.000 2.932 75 T HA 0.567 4.920 4.350 0.004 0.000 0.318 75 T C -2.029 172.771 174.700 0.167 0.000 1.265 75 T CA -0.251 61.936 62.100 0.144 0.000 1.036 75 T CB 0.912 69.913 68.868 0.222 0.000 1.209 75 T HN 1.303 nan 8.240 nan 0.000 0.484 76 F N 5.203 125.205 119.950 0.087 0.000 2.411 76 F HA 0.762 5.291 4.527 0.004 0.000 0.352 76 F C -1.001 174.947 175.800 0.248 0.000 1.123 76 F CA -1.063 56.988 58.000 0.085 0.000 1.044 76 F CB 0.609 39.628 39.000 0.032 0.000 1.135 76 F HN 0.468 nan 8.300 nan 0.000 0.461 77 I N 7.660 127.903 120.570 -0.544 0.000 2.389 77 I HA 0.445 4.617 4.170 0.004 0.000 0.288 77 I C -1.112 174.565 176.117 -0.734 0.000 0.999 77 I CA -0.985 60.099 61.300 -0.361 0.000 1.129 77 I CB 1.764 39.697 38.000 -0.112 0.000 1.288 77 I HN 0.424 nan 8.210 nan 0.000 0.444 78 V N 6.087 125.726 119.914 -0.459 0.000 2.735 78 V HA 0.717 4.839 4.120 0.004 0.000 0.310 78 V C -0.254 175.761 176.094 -0.132 0.000 1.061 78 V CA -0.057 62.042 62.300 -0.334 0.000 0.913 78 V CB 2.504 34.261 31.823 -0.111 0.000 1.005 78 V HN 0.849 nan 8.190 nan 0.000 0.428 79 T N 2.326 116.816 114.554 -0.105 0.000 2.932 79 T HA 0.520 4.873 4.350 0.004 0.000 0.289 79 T C -0.615 174.086 174.700 0.002 0.000 1.039 79 T CA -0.727 61.350 62.100 -0.038 0.000 1.024 79 T CB 1.548 70.400 68.868 -0.026 0.000 1.090 79 T HN 0.651 nan 8.240 nan 0.000 0.496 80 N N 0.687 119.400 118.700 0.023 0.000 2.609 80 N HA 0.195 4.937 4.740 0.004 0.000 0.234 80 N C 0.299 175.793 175.510 -0.027 0.000 1.001 80 N CA -1.080 52.004 53.050 0.057 0.000 0.926 80 N CB 0.283 38.839 38.487 0.116 0.000 1.130 80 N HN 0.786 nan 8.380 nan 0.000 0.510 81 Y N 3.076 123.234 120.300 -0.236 0.000 2.151 81 Y HA -0.210 4.342 4.550 0.004 0.000 0.284 81 Y C 0.706 176.346 175.900 -0.434 0.000 1.166 81 Y CA 1.883 59.722 58.100 -0.435 0.000 1.163 81 Y CB -0.058 37.983 38.460 -0.699 0.000 0.974 81 Y HN 0.636 nan 8.280 nan 0.000 0.511 82 W N 0.495 121.800 121.300 0.008 0.000 2.825 82 W HA 0.025 4.690 4.660 0.008 0.000 0.243 82 W C 2.146 178.606 176.519 -0.098 0.000 1.293 82 W CA 0.670 57.984 57.345 -0.050 0.000 1.403 82 W CB -0.187 29.307 29.460 0.056 0.000 1.134 82 W HN 0.165 nan 8.180 nan 0.000 0.666 83 E N 0.850 121.064 120.200 0.023 0.000 2.072 83 E HA -0.163 4.189 4.350 0.004 0.000 0.190 83 E C 2.197 178.760 176.600 -0.061 0.000 0.982 83 E CA 2.149 58.556 56.400 0.011 0.000 0.803 83 E CB -0.167 29.537 29.700 0.006 0.000 0.755 83 E HN 0.097 nan 8.360 nan 0.000 0.453 84 S N -1.485 114.109 115.700 -0.177 0.000 2.497 84 S HA 0.069 4.541 4.470 0.004 0.000 0.221 84 S C 1.001 175.432 174.600 -0.282 0.000 1.037 84 S CA 0.208 58.289 58.200 -0.197 0.000 0.920 84 S CB -0.251 62.829 63.200 -0.200 0.000 0.800 84 S HN 0.356 nan 8.310 nan 0.000 0.505 85 C N 2.074 121.039 119.300 -0.559 0.000 4.350 85 C HA -0.036 4.426 4.460 0.004 0.000 0.302 85 C C 0.431 175.133 174.990 -0.480 0.000 1.390 85 C CA 0.399 58.995 59.018 -0.703 0.000 2.016 85 C CB -3.140 24.483 27.740 -0.196 0.000 1.271 85 C HN 0.746 nan 8.230 nan 0.000 0.760 86 S N -1.093 114.281 115.700 -0.544 0.000 2.789 86 S HA 0.416 4.888 4.470 0.004 0.000 0.286 86 S C 0.448 175.007 174.600 -0.068 0.000 1.153 86 S CA -0.205 57.882 58.200 -0.189 0.000 1.084 86 S CB 1.176 64.287 63.200 -0.149 0.000 1.036 86 S HN 0.574 nan 8.310 nan 0.000 0.484 87 Q N 3.032 122.896 119.800 0.107 0.000 2.084 87 Q HA -0.145 4.197 4.340 0.004 0.000 0.202 87 Q C 1.336 177.343 176.000 0.013 0.000 0.978 87 Q CA 1.964 57.843 55.803 0.126 0.000 0.844 87 Q CB -0.084 28.702 28.738 0.079 0.000 0.898 87 Q HN 0.888 nan 8.270 nan 0.000 0.426 88 E N 0.117 120.305 120.200 -0.020 0.000 2.097 88 E HA -0.291 4.062 4.350 0.004 0.000 0.196 88 E C 1.991 178.551 176.600 -0.066 0.000 1.000 88 E CA 1.563 57.934 56.400 -0.049 0.000 0.804 88 E CB -0.075 29.595 29.700 -0.049 0.000 0.740 88 E HN 0.451 nan 8.360 nan 0.000 0.454 89 Q N 0.903 120.661 119.800 -0.071 0.000 2.137 89 Q HA -0.186 4.156 4.340 0.004 0.000 0.198 89 Q C 2.046 177.998 176.000 -0.080 0.000 0.960 89 Q CA 1.390 57.144 55.803 -0.083 0.000 0.847 89 Q CB 0.075 28.756 28.738 -0.095 0.000 0.915 89 Q HN 0.216 nan 8.270 nan 0.000 0.448 90 E N -0.570 119.591 120.200 -0.064 0.000 2.110 90 E HA -0.162 4.191 4.350 0.004 0.000 0.193 90 E C 1.828 178.402 176.600 -0.043 0.000 0.988 90 E CA 1.347 57.724 56.400 -0.038 0.000 0.804 90 E CB 0.105 29.816 29.700 0.018 0.000 0.745 90 E HN 0.289 nan 8.360 nan 0.000 0.458 91 V N 1.370 121.249 119.914 -0.058 0.000 2.407 91 V HA -0.242 3.880 4.120 0.004 0.000 0.248 91 V C 2.480 178.477 176.094 -0.162 0.000 1.055 91 V CA 2.073 64.312 62.300 -0.102 0.000 1.049 91 V CB -0.516 31.244 31.823 -0.105 0.000 0.662 91 V HN 0.277 nan 8.190 nan 0.000 0.455 92 K N -0.251 120.064 120.400 -0.141 0.000 2.057 92 K HA -0.221 4.101 4.320 0.004 0.000 0.206 92 K C 2.271 178.776 176.600 -0.158 0.000 1.050 92 K CA 1.636 57.828 56.287 -0.158 0.000 0.935 92 K CB -0.096 32.333 32.500 -0.118 0.000 0.715 92 K HN 0.539 nan 8.250 nan 0.000 0.439 93 Q N -0.517 119.207 119.800 -0.126 0.000 2.030 93 Q HA -0.132 4.211 4.340 0.004 0.000 0.204 93 Q C 2.193 178.102 176.000 -0.152 0.000 0.986 93 Q CA 1.638 57.366 55.803 -0.126 0.000 0.843 93 Q CB -0.340 28.337 28.738 -0.102 0.000 0.904 93 Q HN 0.513 nan 8.270 nan 0.000 0.420 94 G N 1.339 110.061 108.800 -0.131 0.000 2.446 94 G HA2 -0.274 3.689 3.960 0.004 0.000 0.217 94 G HA3 -0.274 3.689 3.960 0.004 0.000 0.217 94 G C 1.290 176.018 174.900 -0.287 0.000 1.168 94 G CA 0.894 45.906 45.100 -0.147 0.000 0.771 94 G HN 0.198 nan 8.290 nan 0.000 0.551 95 K N -0.348 119.845 120.400 -0.346 0.000 2.026 95 K HA -0.040 4.282 4.320 0.004 0.000 0.208 95 K C 2.395 178.830 176.600 -0.276 0.000 1.048 95 K CA 1.146 57.152 56.287 -0.468 0.000 0.929 95 K CB -0.391 31.693 32.500 -0.693 0.000 0.713 95 K HN 0.277 nan 8.250 nan 0.000 0.439 96 L N 1.587 122.678 121.223 -0.220 0.000 2.021 96 L HA -0.207 4.135 4.340 0.004 0.000 0.215 96 L C 1.832 178.619 176.870 -0.139 0.000 1.074 96 L CA 1.756 56.509 54.840 -0.146 0.000 0.760 96 L CB -0.387 41.601 42.059 -0.119 0.000 0.889 96 L HN 0.146 nan 8.230 nan 0.000 0.433 97 L N -0.850 120.267 121.223 -0.177 0.000 2.313 97 L HA -0.028 4.314 4.340 0.004 0.000 0.214 97 L C 2.600 179.354 176.870 -0.194 0.000 1.119 97 L CA 0.718 55.470 54.840 -0.146 0.000 0.809 97 L CB -0.791 41.164 42.059 -0.173 0.000 0.933 97 L HN 0.397 nan 8.230 nan 0.000 0.449 98 A N -0.104 122.455 122.820 -0.435 0.000 1.929 98 A HA -0.178 4.145 4.320 0.004 0.000 0.216 98 A C 1.887 179.281 177.584 -0.316 0.000 1.176 98 A CA 1.575 53.148 52.037 -0.774 0.000 0.628 98 A CB -0.297 18.013 19.000 -1.149 0.000 0.816 98 A HN 0.302 nan 8.150 nan 0.000 0.444 99 D N 0.135 120.445 120.400 -0.149 0.000 2.149 99 D HA -0.066 4.576 4.640 0.004 0.000 0.201 99 D C 1.979 178.242 176.300 -0.061 0.000 0.972 99 D CA 0.864 54.818 54.000 -0.076 0.000 0.835 99 D CB -0.270 40.515 40.800 -0.026 0.000 0.966 99 D HN 0.441 nan 8.370 nan 0.000 0.476 100 L N 0.806 121.999 121.223 -0.051 0.000 2.027 100 L HA -0.113 4.229 4.340 0.004 0.000 0.206 100 L C 2.599 179.474 176.870 0.008 0.000 1.074 100 L CA 1.064 55.899 54.840 -0.009 0.000 0.745 100 L CB -0.476 41.591 42.059 0.013 0.000 0.898 100 L HN -0.035 nan 8.230 nan 0.000 0.433 101 A N 0.558 123.384 122.820 0.010 0.000 1.908 101 A HA -0.281 4.042 4.320 0.004 0.000 0.218 101 A C 2.692 180.285 177.584 0.014 0.000 1.181 101 A CA 2.530 54.592 52.037 0.042 0.000 0.627 101 A CB -0.855 18.209 19.000 0.107 0.000 0.818 101 A HN 0.407 nan 8.150 nan 0.000 0.445 102 R N -0.133 120.351 120.500 -0.027 0.000 2.066 102 R HA -0.069 4.273 4.340 0.004 0.000 0.232 102 R C 2.346 178.633 176.300 -0.022 0.000 1.131 102 R CA 2.001 58.078 56.100 -0.039 0.000 0.955 102 R CB -1.013 29.234 30.300 -0.089 0.000 0.851 102 R HN 0.718 nan 8.270 nan 0.000 0.432 103 R N 0.162 120.651 120.500 -0.019 0.000 2.066 103 R HA 0.085 4.427 4.340 0.004 0.000 0.232 103 R C 2.147 178.452 176.300 0.009 0.000 1.131 103 R CA 1.636 57.731 56.100 -0.007 0.000 0.955 103 R CB -0.368 29.929 30.300 -0.006 0.000 0.851 103 R HN 0.455 nan 8.270 nan 0.000 0.432 104 L N 0.141 121.376 121.223 0.020 0.000 2.610 104 L HA 0.218 4.561 4.340 0.004 0.000 0.232 104 L C 0.997 177.890 176.870 0.038 0.000 1.149 104 L CA 0.436 55.296 54.840 0.034 0.000 0.872 104 L CB -0.016 42.070 42.059 0.046 0.000 0.992 104 L HN 0.582 nan 8.230 nan 0.000 0.447 105 G N 0.993 109.810 108.800 0.028 0.000 2.273 105 G HA2 -0.285 3.678 3.960 0.004 0.000 0.280 105 G HA3 -0.285 3.678 3.960 0.004 0.000 0.280 105 G C 0.017 174.945 174.900 0.046 0.000 1.047 105 G CA -0.296 44.823 45.100 0.031 0.000 0.869 105 G HN 0.149 nan 8.290 nan 0.000 0.502 106 L N -0.736 120.514 121.223 0.045 0.000 2.559 106 L HA 0.206 4.549 4.340 0.004 0.000 0.282 106 L C 1.832 178.718 176.870 0.026 0.000 1.232 106 L CA 0.864 55.732 54.840 0.047 0.000 0.885 106 L CB 0.399 42.489 42.059 0.052 0.000 1.131 106 L HN 0.425 nan 8.230 nan 0.000 0.498 107 H N 2.363 121.356 119.070 -0.128 0.000 2.387 107 H HA -0.082 4.477 4.556 0.004 0.000 0.299 107 H C -0.648 174.642 175.328 -0.062 0.000 1.090 107 H CA 1.665 57.604 56.048 -0.180 0.000 1.332 107 H CB 0.230 29.692 29.762 -0.500 0.000 1.386 107 H HN 0.525 nan 8.280 nan 0.000 0.516 108 Y N -0.951 119.236 120.300 -0.188 0.000 2.474 108 Y HA 0.398 4.951 4.550 0.004 0.000 0.326 108 Y C -1.794 174.073 175.900 -0.054 0.000 1.160 108 Y CA -1.356 56.668 58.100 -0.126 0.000 1.056 108 Y CB 1.049 39.454 38.460 -0.091 0.000 1.330 108 Y HN -0.202 nan 8.280 nan 0.000 0.447 109 V N 5.586 125.233 119.914 -0.445 0.000 2.628 109 V HA 0.649 4.771 4.120 0.004 0.000 0.306 109 V C -0.968 174.688 176.094 -0.731 0.000 1.045 109 V CA -0.959 61.089 62.300 -0.421 0.000 0.905 109 V CB 1.868 33.565 31.823 -0.210 0.000 0.997 109 V HN 0.560 nan 8.190 nan 0.000 0.436 110 V N 4.518 124.179 119.914 -0.421 0.000 2.357 110 V HA 0.386 4.508 4.120 0.004 0.000 0.284 110 V C -0.978 174.976 176.094 -0.234 0.000 1.018 110 V CA -0.680 61.455 62.300 -0.274 0.000 0.841 110 V CB 1.241 33.076 31.823 0.021 0.000 0.991 110 V HN 0.763 nan 8.190 nan 0.000 0.437 111 Y N 3.398 123.433 120.300 -0.442 0.000 2.341 111 Y HA 0.498 5.051 4.550 0.005 0.000 0.337 111 Y C 0.661 176.361 175.900 -0.333 0.000 1.014 111 Y CA -0.609 57.196 58.100 -0.493 0.000 1.111 111 Y CB 2.106 40.160 38.460 -0.676 0.000 1.194 111 Y HN 0.539 nan 8.280 nan 0.000 0.462 112 S N 5.169 120.297 115.700 -0.953 0.000 3.483 112 S HA 0.440 4.913 4.470 0.004 0.000 0.274 112 S C 0.296 174.333 174.600 -0.939 0.000 1.289 112 S CA -0.017 57.780 58.200 -0.672 0.000 0.938 112 S CB -1.291 61.666 63.200 -0.404 0.000 1.453 112 S HN 1.034 nan 8.310 nan 0.000 0.494 113 G N 2.774 111.166 108.800 -0.680 0.000 2.532 113 G HA2 0.717 4.680 3.960 0.004 0.000 0.291 113 G HA3 0.717 4.680 3.960 0.004 0.000 0.291 113 G C -0.858 173.891 174.900 -0.252 0.000 1.349 113 G CA -0.563 44.313 45.100 -0.372 0.000 1.038 113 G HN 0.613 nan 8.290 nan 0.000 0.518 114 L N -1.768 119.344 121.223 -0.184 0.000 2.600 114 L HA 0.341 4.684 4.340 0.004 0.000 0.257 114 L C -0.888 175.963 176.870 -0.032 0.000 1.048 114 L CA -1.039 53.655 54.840 -0.243 0.000 0.869 114 L CB 2.211 43.794 42.059 -0.792 0.000 1.482 114 L HN 0.414 nan 8.230 nan 0.000 0.408 115 E N 1.187 121.472 120.200 0.142 0.000 2.413 115 E HA -0.002 4.350 4.350 0.004 0.000 0.263 115 E C -0.222 176.408 176.600 0.051 0.000 1.015 115 E CA 0.106 56.592 56.400 0.143 0.000 0.916 115 E CB 0.199 30.014 29.700 0.191 0.000 0.947 115 E HN 0.247 nan 8.360 nan 0.000 0.440 116 N N 3.590 122.288 118.700 -0.003 0.000 2.549 116 N HA 0.016 4.758 4.740 0.004 0.000 0.267 116 N C 0.363 175.781 175.510 -0.154 0.000 1.182 116 N CA 0.256 53.273 53.050 -0.056 0.000 1.019 116 N CB -0.036 38.439 38.487 -0.020 0.000 1.380 116 N HN 0.560 nan 8.380 nan 0.000 0.505 117 I N 1.893 122.269 120.570 -0.323 0.000 2.179 117 I HA -0.277 3.895 4.170 0.004 0.000 0.242 117 I C 2.277 178.226 176.117 -0.280 0.000 1.088 117 I CA 1.009 61.959 61.300 -0.584 0.000 1.357 117 I CB 0.003 37.458 38.000 -0.908 0.000 1.051 117 I HN 0.499 nan 8.210 nan 0.000 0.409 118 K N 1.255 121.536 120.400 -0.198 0.000 2.097 118 K HA -0.257 4.066 4.320 0.004 0.000 0.206 118 K C 2.219 178.780 176.600 -0.065 0.000 1.049 118 K CA 1.586 57.806 56.287 -0.112 0.000 0.933 118 K CB -0.007 32.437 32.500 -0.093 0.000 0.717 118 K HN 0.133 nan 8.250 nan 0.000 0.442 119 K N 0.546 120.912 120.400 -0.056 0.000 2.031 119 K HA -0.067 4.255 4.320 0.004 0.000 0.205 119 K C 2.035 178.635 176.600 -0.000 0.000 1.049 119 K CA 0.980 57.253 56.287 -0.022 0.000 0.939 119 K CB -0.003 32.489 32.500 -0.013 0.000 0.717 119 K HN 0.127 nan 8.250 nan 0.000 0.438 120 L N 0.856 122.083 121.223 0.007 0.000 2.201 120 L HA -0.089 4.254 4.340 0.004 0.000 0.212 120 L C 2.058 178.979 176.870 0.085 0.000 1.105 120 L CA 1.453 56.333 54.840 0.067 0.000 0.775 120 L CB -0.372 41.770 42.059 0.139 0.000 0.913 120 L HN 0.380 nan 8.230 nan 0.000 0.440 121 T N -3.369 111.219 114.554 0.056 0.000 3.122 121 T HA 0.406 4.759 4.350 0.004 0.000 0.250 121 T C 1.051 175.766 174.700 0.024 0.000 1.067 121 T CA 0.199 62.334 62.100 0.059 0.000 0.966 121 T CB 0.194 69.098 68.868 0.060 0.000 1.002 121 T HN 0.282 nan 8.240 nan 0.000 0.542 122 A N 0.343 123.172 122.820 0.014 0.000 2.704 122 A HA 0.110 4.433 4.320 0.004 0.000 0.299 122 A C 1.813 179.396 177.584 -0.002 0.000 1.507 122 A CA 1.032 53.072 52.037 0.006 0.000 0.776 122 A CB -2.212 16.794 19.000 0.011 0.000 1.027 122 A HN 2.144 nan 8.150 nan 0.000 0.475 123 G N -1.973 106.820 108.800 -0.013 0.000 2.199 123 G HA2 -0.360 3.603 3.960 0.004 0.000 0.254 123 G HA3 -0.360 3.603 3.960 0.004 0.000 0.254 123 G C 0.850 175.739 174.900 -0.018 0.000 0.982 123 G CA 1.159 46.247 45.100 -0.019 0.000 0.632 123 G HN 1.049 nan 8.290 nan 0.000 0.529 124 R N -0.479 120.016 120.500 -0.008 0.000 2.092 124 R HA 0.302 4.644 4.340 0.004 0.000 0.231 124 R C 1.027 177.319 176.300 -0.013 0.000 1.119 124 R CA 1.068 57.166 56.100 -0.004 0.000 0.970 124 R CB -0.043 30.263 30.300 0.010 0.000 0.864 124 R HN 0.450 nan 8.270 nan 0.000 0.440 125 L N -0.380 120.827 121.223 -0.027 0.000 2.381 125 L HA 0.648 4.991 4.340 0.004 0.000 0.268 125 L C -0.969 175.838 176.870 -0.104 0.000 0.997 125 L CA -1.123 53.684 54.840 -0.056 0.000 0.818 125 L CB 2.191 44.221 42.059 -0.048 0.000 1.310 125 L HN -0.040 nan 8.230 nan 0.000 0.416 126 A N 2.196 124.950 122.820 -0.111 0.000 2.393 126 A HA 0.930 5.253 4.320 0.004 0.000 0.306 126 A C -0.896 176.598 177.584 -0.150 0.000 1.050 126 A CA -0.459 51.502 52.037 -0.127 0.000 0.724 126 A CB 1.823 20.777 19.000 -0.077 0.000 1.248 126 A HN 0.777 nan 8.150 nan 0.000 0.424 127 A N 1.406 124.106 122.820 -0.201 0.000 2.599 127 A HA 0.650 4.973 4.320 0.004 0.000 0.281 127 A C 0.741 178.216 177.584 -0.180 0.000 1.137 127 A CA 0.229 52.151 52.037 -0.191 0.000 0.767 127 A CB 0.454 19.222 19.000 -0.386 0.000 1.266 127 A HN 2.166 nan 8.150 nan 0.000 0.420 128 A N 1.870 124.607 122.820 -0.139 0.000 1.917 128 A HA -0.194 4.129 4.320 0.004 0.000 0.219 128 A C 1.816 179.101 177.584 -0.499 0.000 1.182 128 A CA 2.110 54.004 52.037 -0.238 0.000 0.633 128 A CB -0.931 17.980 19.000 -0.148 0.000 0.819 128 A HN 1.242 nan 8.150 nan 0.000 0.448 129 H N -3.084 115.407 119.070 -0.964 0.000 2.546 129 H HA 0.041 4.600 4.556 0.004 0.000 0.277 129 H C 1.422 176.525 175.328 -0.375 0.000 1.004 129 H CA 1.170 56.636 56.048 -0.971 0.000 1.231 129 H CB -0.479 28.663 29.762 -1.034 0.000 1.382 129 H HN 0.484 nan 8.280 nan 0.000 0.580 130 F N 1.550 121.100 119.950 -0.667 0.000 2.343 130 F HA 0.088 4.617 4.527 0.004 0.000 0.286 130 F C 2.051 177.672 175.800 -0.299 0.000 1.057 130 F CA 0.332 58.046 58.000 -0.477 0.000 1.365 130 F CB -0.012 38.644 39.000 -0.574 0.000 1.114 130 F HN 0.010 nan 8.300 nan 0.000 0.545 131 D N -0.007 120.343 120.400 -0.082 0.000 2.149 131 D HA -0.137 4.506 4.640 0.004 0.000 0.198 131 D C 2.443 178.710 176.300 -0.055 0.000 0.990 131 D CA 1.565 55.517 54.000 -0.081 0.000 0.839 131 D CB -0.806 39.934 40.800 -0.101 0.000 0.948 131 D HN 0.357 nan 8.370 nan 0.000 0.460 132 G N 0.657 109.421 108.800 -0.059 0.000 2.394 132 G HA2 -0.219 3.743 3.960 0.004 0.000 0.215 132 G HA3 -0.219 3.743 3.960 0.004 0.000 0.215 132 G C 1.612 176.516 174.900 0.006 0.000 1.165 132 G CA 0.371 45.454 45.100 -0.028 0.000 0.784 132 G HN 0.243 nan 8.290 nan 0.000 0.535 133 K N 0.254 120.660 120.400 0.009 0.000 2.097 133 K HA -0.045 4.278 4.320 0.004 0.000 0.206 133 K C 2.709 179.394 176.600 0.142 0.000 1.049 133 K CA 0.951 57.308 56.287 0.116 0.000 0.933 133 K CB -0.317 32.169 32.500 -0.024 0.000 0.717 133 K HN 0.273 nan 8.250 nan 0.000 0.442 134 G N 1.236 110.064 108.800 0.046 0.000 2.408 134 G HA2 -0.283 3.679 3.960 0.004 0.000 0.217 134 G HA3 -0.283 3.679 3.960 0.004 0.000 0.217 134 G C 1.339 176.268 174.900 0.048 0.000 1.150 134 G CA 0.633 45.762 45.100 0.049 0.000 0.776 134 G HN 0.368 nan 8.290 nan 0.000 0.542 135 E N -0.001 120.212 120.200 0.022 0.000 2.058 135 E HA -0.132 4.221 4.350 0.004 0.000 0.194 135 E C 2.654 179.273 176.600 0.031 0.000 0.997 135 E CA 1.306 57.714 56.400 0.013 0.000 0.801 135 E CB -0.084 29.601 29.700 -0.024 0.000 0.746 135 E HN 0.256 nan 8.360 nan 0.000 0.450 136 V N 1.313 121.234 119.914 0.012 0.000 2.343 136 V HA -0.257 3.866 4.120 0.004 0.000 0.247 136 V C 2.136 178.271 176.094 0.067 0.000 1.051 136 V CA 2.131 64.411 62.300 -0.034 0.000 1.036 136 V CB -0.602 31.129 31.823 -0.153 0.000 0.654 136 V HN 0.298 nan 8.190 nan 0.000 0.451 137 E N -0.091 120.146 120.200 0.062 0.000 2.070 137 E HA -0.306 4.047 4.350 0.004 0.000 0.197 137 E C 2.315 178.990 176.600 0.125 0.000 1.004 137 E CA 1.737 58.190 56.400 0.088 0.000 0.805 137 E CB -0.165 29.604 29.700 0.114 0.000 0.744 137 E HN 0.676 nan 8.360 nan 0.000 0.451 138 E N -0.101 120.161 120.200 0.104 0.000 2.077 138 E HA -0.216 4.136 4.350 0.004 0.000 0.193 138 E C 1.946 178.606 176.600 0.099 0.000 0.989 138 E CA 0.855 57.306 56.400 0.085 0.000 0.800 138 E CB -0.121 29.619 29.700 0.066 0.000 0.746 138 E HN 0.301 nan 8.360 nan 0.000 0.452 139 Y N -0.180 120.106 120.300 -0.023 0.000 2.181 139 Y HA -0.262 4.291 4.550 0.004 0.000 0.288 139 Y C 1.811 177.656 175.900 -0.092 0.000 1.146 139 Y CA 1.747 59.795 58.100 -0.087 0.000 1.164 139 Y CB -0.268 38.094 38.460 -0.163 0.000 0.982 139 Y HN 0.043 nan 8.280 nan 0.000 0.515 140 F N 0.077 119.946 119.950 -0.135 0.000 2.126 140 F HA -0.259 4.271 4.527 0.004 0.000 0.299 140 F C 2.311 177.992 175.800 -0.198 0.000 1.096 140 F CA 1.738 59.618 58.000 -0.201 0.000 1.255 140 F CB -0.294 38.604 39.000 -0.171 0.000 0.997 140 F HN -0.059 nan 8.300 nan 0.000 0.479 141 R N 0.373 120.913 120.500 0.066 0.000 2.090 141 R HA -0.084 4.258 4.340 0.004 0.000 0.228 141 R C 1.710 177.971 176.300 -0.065 0.000 1.110 141 R CA 1.265 57.368 56.100 0.007 0.000 0.973 141 R CB -1.000 29.313 30.300 0.021 0.000 0.869 141 R HN 0.150 nan 8.270 nan 0.000 0.440 142 D N 0.134 120.465 120.400 -0.116 0.000 2.218 142 D HA -0.094 4.549 4.640 0.004 0.000 0.204 142 D C 1.398 177.556 176.300 -0.237 0.000 0.976 142 D CA 1.077 54.982 54.000 -0.157 0.000 0.853 142 D CB 0.027 40.739 40.800 -0.148 0.000 0.939 142 D HN 0.427 nan 8.370 nan 0.000 0.481 143 I N -4.237 116.125 120.570 -0.347 0.000 3.904 143 I HA 0.404 4.577 4.170 0.004 0.000 0.333 143 I C 1.034 177.039 176.117 -0.186 0.000 1.361 143 I CA 0.003 61.106 61.300 -0.328 0.000 1.116 143 I CB 0.277 37.959 38.000 -0.530 0.000 1.028 143 I HN -0.084 nan 8.210 nan 0.000 0.398 144 G N 1.603 110.328 108.800 -0.123 0.000 2.198 144 G HA2 -0.196 3.767 3.960 0.004 0.000 0.257 144 G HA3 -0.196 3.767 3.960 0.004 0.000 0.257 144 G C -0.043 174.832 174.900 -0.042 0.000 1.042 144 G CA 0.177 45.237 45.100 -0.067 0.000 0.791 144 G HN 0.331 nan 8.290 nan 0.000 0.502 145 V N 2.135 122.038 119.914 -0.017 0.000 2.383 145 V HA 0.429 4.551 4.120 0.004 0.000 0.275 145 V C -1.355 174.781 176.094 0.070 0.000 1.036 145 V CA -1.489 60.839 62.300 0.047 0.000 0.889 145 V CB 1.607 33.506 31.823 0.126 0.000 0.985 145 V HN 0.265 nan 8.190 nan 0.000 0.459 146 P HA 0.200 nan 4.420 nan 0.000 0.273 146 P C -0.695 176.616 177.300 0.018 0.000 1.319 146 P CA 0.061 63.191 63.100 0.050 0.000 0.885 146 P CB 0.558 32.283 31.700 0.042 0.000 1.015 147 M N 3.163 122.737 119.600 -0.044 0.000 2.386 147 M HA 0.358 4.841 4.480 0.004 0.000 0.293 147 M C -1.454 174.760 176.300 -0.143 0.000 1.120 147 M CA -0.268 54.877 55.300 -0.259 0.000 0.909 147 M CB 2.638 34.970 32.600 -0.446 0.000 1.661 147 M HN 0.007 nan 8.290 nan 0.000 0.452 148 T N 2.641 117.067 114.554 -0.213 0.000 2.794 148 T HA 0.376 4.729 4.350 0.004 0.000 0.280 148 T C -0.447 174.193 174.700 -0.100 0.000 0.987 148 T CA -0.241 61.840 62.100 -0.032 0.000 0.993 148 T CB 1.150 70.107 68.868 0.150 0.000 0.939 148 T HN 0.641 nan 8.240 nan 0.000 0.449 149 S N 2.613 118.287 115.700 -0.044 0.000 2.457 149 S HA 0.535 5.007 4.470 0.004 0.000 0.289 149 S C -0.033 174.545 174.600 -0.037 0.000 1.163 149 S CA -0.814 57.360 58.200 -0.044 0.000 1.078 149 S CB 0.098 63.302 63.200 0.007 0.000 0.987 149 S HN 0.611 nan 8.310 nan 0.000 0.482 150 V N 4.392 124.271 119.914 -0.057 0.000 2.370 150 V HA 0.648 4.770 4.120 0.004 0.000 0.279 150 V C -0.246 175.811 176.094 -0.061 0.000 1.029 150 V CA -0.900 61.380 62.300 -0.033 0.000 0.870 150 V CB 0.849 32.683 31.823 0.018 0.000 0.984 150 V HN 0.844 nan 8.190 nan 0.000 0.451 151 R N 4.591 125.067 120.500 -0.040 0.000 2.247 151 R HA 0.557 4.899 4.340 0.004 0.000 0.329 151 R C -1.130 175.163 176.300 -0.012 0.000 1.014 151 R CA -0.645 55.429 56.100 -0.042 0.000 0.907 151 R CB 1.258 31.555 30.300 -0.005 0.000 1.146 151 R HN 0.655 nan 8.270 nan 0.000 0.499 152 L N 5.039 126.261 121.223 -0.002 0.000 2.426 152 L HA 0.261 4.604 4.340 0.004 0.000 0.271 152 L C -1.546 175.371 176.870 0.079 0.000 1.169 152 L CA -1.138 53.736 54.840 0.056 0.000 0.836 152 L CB 0.074 42.232 42.059 0.164 0.000 1.112 152 L HN 0.393 nan 8.230 nan 0.000 0.465 153 P HA 0.071 nan 4.420 nan 0.000 0.293 153 P C -0.649 176.741 177.300 0.150 0.000 1.304 153 P CA -0.859 62.289 63.100 0.081 0.000 0.767 153 P CB 0.671 32.365 31.700 -0.010 0.000 1.247 154 C N 1.293 120.693 119.300 0.166 0.000 2.523 154 C HA 0.029 4.491 4.460 0.004 0.000 0.406 154 C C 0.203 175.328 174.990 0.225 0.000 1.449 154 C CA -0.093 59.050 59.018 0.207 0.000 1.588 154 C CB -2.334 25.566 27.740 0.266 0.000 2.514 154 C HN 0.230 nan 8.230 nan 0.000 0.606 155 Y N 6.704 127.057 120.300 0.088 0.000 2.411 155 Y HA 0.246 4.798 4.550 0.004 0.000 0.333 155 Y C 0.983 176.887 175.900 0.007 0.000 1.186 155 Y CA -0.697 57.362 58.100 -0.069 0.000 1.381 155 Y CB -0.241 38.196 38.460 -0.038 0.000 1.273 155 Y HN 0.665 nan 8.280 nan 0.000 0.546 156 F N 0.579 120.442 119.950 -0.145 0.000 2.161 156 F HA -0.176 4.354 4.527 0.005 0.000 0.300 156 F C 1.853 177.383 175.800 -0.451 0.000 1.089 156 F CA 1.140 58.870 58.000 -0.451 0.000 1.282 156 F CB -0.970 37.228 39.000 -1.337 0.000 1.010 156 F HN 0.491 nan 8.300 nan 0.000 0.485 157 E N 0.096 120.195 120.200 -0.168 0.000 2.267 157 E HA -0.171 4.181 4.350 0.004 0.000 0.197 157 E C 1.766 178.450 176.600 0.140 0.000 0.998 157 E CA 0.776 57.200 56.400 0.040 0.000 0.830 157 E CB -0.534 29.215 29.700 0.081 0.000 0.751 157 E HN 0.268 nan 8.360 nan 0.000 0.491 158 N N 0.094 118.932 118.700 0.229 0.000 2.364 158 N HA -0.117 4.626 4.740 0.004 0.000 0.183 158 N C 1.356 177.021 175.510 0.259 0.000 1.022 158 N CA 0.668 53.854 53.050 0.225 0.000 0.883 158 N CB -0.101 38.647 38.487 0.435 0.000 0.965 158 N HN 0.262 nan 8.380 nan 0.000 0.438 159 L N 0.067 121.509 121.223 0.365 0.000 2.362 159 L HA -0.044 4.298 4.340 0.004 0.000 0.219 159 L C 1.496 178.571 176.870 0.342 0.000 1.134 159 L CA 0.563 55.679 54.840 0.460 0.000 0.807 159 L CB -0.179 42.259 42.059 0.631 0.000 0.927 159 L HN 0.123 nan 8.230 nan 0.000 0.447 160 L N -1.691 119.594 121.223 0.103 0.000 2.607 160 L HA 0.063 4.405 4.340 0.004 0.000 0.228 160 L C 1.756 178.571 176.870 -0.092 0.000 1.123 160 L CA 0.283 55.062 54.840 -0.102 0.000 0.890 160 L CB 0.044 41.983 42.059 -0.200 0.000 1.103 160 L HN 0.328 nan 8.230 nan 0.000 0.468 161 S N -2.952 112.668 115.700 -0.134 0.000 4.238 161 S HA 0.061 4.534 4.470 0.004 0.000 0.167 161 S C 1.642 176.064 174.600 -0.296 0.000 0.921 161 S CA -0.386 57.649 58.200 -0.275 0.000 1.128 161 S CB -0.193 62.707 63.200 -0.499 0.000 1.636 161 S HN 0.108 nan 8.310 nan 0.000 0.753 162 H N 1.101 120.004 119.070 -0.279 0.000 2.421 162 H HA 0.178 4.735 4.556 0.003 0.000 0.298 162 H C 0.479 175.461 175.328 -0.577 0.000 1.087 162 H CA 1.231 56.942 56.048 -0.562 0.000 1.330 162 H CB -0.281 28.918 29.762 -0.939 0.000 1.388 162 H HN 0.485 nan 8.280 nan 0.000 0.526 163 F N 0.098 120.149 119.950 0.169 0.000 2.735 163 F HA 0.198 4.724 4.527 -0.001 0.000 0.304 163 F C 0.441 176.334 175.800 0.154 0.000 1.119 163 F CA -0.961 57.129 58.000 0.151 0.000 1.280 163 F CB -0.108 38.975 39.000 0.140 0.000 0.994 163 F HN -0.120 nan 8.300 nan 0.000 0.520 164 L N 4.070 125.424 121.223 0.220 0.000 2.628 164 L HA 0.164 4.507 4.340 0.004 0.000 0.274 164 L C -2.230 174.773 176.870 0.221 0.000 1.209 164 L CA -1.592 53.382 54.840 0.223 0.000 0.930 164 L CB -0.111 42.026 42.059 0.129 0.000 1.183 164 L HN -0.128 nan 8.230 nan 0.000 0.492 165 P HA 0.007 nan 4.420 nan 0.000 0.262 165 P C -1.167 176.301 177.300 0.280 0.000 1.182 165 P CA 0.123 63.359 63.100 0.227 0.000 0.761 165 P CB 0.392 32.193 31.700 0.167 0.000 0.795 166 Q N 2.341 122.299 119.800 0.265 0.000 2.241 166 Q HA 0.229 4.571 4.340 0.004 0.000 0.254 166 Q C 0.038 176.158 176.000 0.200 0.000 0.917 166 Q CA -0.590 55.353 55.803 0.232 0.000 0.919 166 Q CB 1.410 30.227 28.738 0.131 0.000 1.237 166 Q HN 0.326 nan 8.270 nan 0.000 0.434 167 K N 1.168 121.635 120.400 0.112 0.000 2.416 167 K HA 0.273 4.596 4.320 0.004 0.000 0.283 167 K C -0.221 176.256 176.600 -0.206 0.000 1.037 167 K CA -0.128 55.957 56.287 -0.337 0.000 0.995 167 K CB 0.515 32.889 32.500 -0.212 0.000 0.938 167 K HN 0.710 nan 8.250 nan 0.000 0.475 168 A N 6.109 128.773 122.820 -0.259 0.000 2.507 168 A HA 0.101 4.423 4.320 0.004 0.000 0.235 168 A C -1.505 176.020 177.584 -0.098 0.000 1.070 168 A CA -1.030 50.934 52.037 -0.122 0.000 0.768 168 A CB -0.272 18.672 19.000 -0.094 0.000 1.011 168 A HN 0.760 nan 8.150 nan 0.000 0.502 169 P HA -0.202 nan 4.420 nan 0.000 0.218 169 P C 0.510 177.785 177.300 -0.041 0.000 1.154 169 P CA 1.905 64.984 63.100 -0.036 0.000 0.872 169 P CB -0.071 31.617 31.700 -0.021 0.000 0.790 170 D N -2.120 118.254 120.400 -0.044 0.000 2.325 170 D HA 0.115 4.757 4.640 0.004 0.000 0.234 170 D C 1.432 177.702 176.300 -0.050 0.000 1.122 170 D CA 0.397 54.375 54.000 -0.036 0.000 0.850 170 D CB -1.119 39.667 40.800 -0.024 0.000 0.921 170 D HN 0.259 nan 8.370 nan 0.000 0.513 171 G N -0.108 108.645 108.800 -0.079 0.000 2.270 171 G HA2 -0.490 3.472 3.960 0.004 0.000 0.268 171 G HA3 -0.490 3.472 3.960 0.004 0.000 0.268 171 G C 1.419 176.243 174.900 -0.127 0.000 0.982 171 G CA 1.184 46.226 45.100 -0.096 0.000 0.628 171 G HN 0.831 nan 8.290 nan 0.000 0.544 172 K N -0.355 119.984 120.400 -0.101 0.000 2.167 172 K HA 0.585 4.908 4.320 0.004 0.000 0.203 172 K C 1.778 178.324 176.600 -0.090 0.000 1.052 172 K CA 2.445 58.694 56.287 -0.064 0.000 0.956 172 K CB -0.261 32.227 32.500 -0.019 0.000 0.735 172 K HN 2.079 nan 8.250 nan 0.000 0.451 173 S N -2.497 113.094 115.700 -0.182 0.000 2.776 173 S HA 0.739 5.212 4.470 0.004 0.000 0.292 173 S C -1.257 173.055 174.600 -0.480 0.000 1.187 173 S CA -0.867 57.219 58.200 -0.190 0.000 0.834 173 S CB 0.729 63.886 63.200 -0.071 0.000 1.199 173 S HN 0.297 nan 8.310 nan 0.000 0.514 174 Y N -0.617 119.656 120.300 -0.044 0.000 2.562 174 Y HA 0.782 5.352 4.550 0.032 0.000 0.343 174 Y C -0.720 175.198 175.900 0.031 0.000 1.025 174 Y CA -1.003 57.099 58.100 0.003 0.000 1.082 174 Y CB 1.738 40.195 38.460 -0.005 0.000 1.264 174 Y HN 0.686 nan 8.280 nan 0.000 0.478 175 L N 3.044 124.391 121.223 0.207 0.000 2.343 175 L HA 0.524 4.866 4.340 0.004 0.000 0.278 175 L C -1.480 175.494 176.870 0.173 0.000 0.996 175 L CA -0.721 54.224 54.840 0.175 0.000 0.831 175 L CB 1.206 43.346 42.059 0.134 0.000 1.232 175 L HN 0.596 nan 8.230 nan 0.000 0.413 176 L N 4.282 125.597 121.223 0.153 0.000 2.278 176 L HA 0.458 4.800 4.340 0.004 0.000 0.287 176 L C -0.281 176.651 176.870 0.103 0.000 1.072 176 L CA 0.676 55.598 54.840 0.137 0.000 0.819 176 L CB 1.016 43.141 42.059 0.110 0.000 1.176 176 L HN 0.666 nan 8.230 nan 0.000 0.435 177 S N 6.757 122.537 115.700 0.132 0.000 2.475 177 S HA 0.495 4.967 4.470 0.004 0.000 0.249 177 S C -0.738 173.885 174.600 0.038 0.000 1.298 177 S CA -0.370 57.892 58.200 0.103 0.000 1.125 177 S CB 0.263 63.563 63.200 0.166 0.000 1.054 177 S HN 0.512 nan 8.310 nan 0.000 0.484 178 L N 5.266 126.383 121.223 -0.177 0.000 2.342 178 L HA 0.553 4.895 4.340 0.004 0.000 0.276 178 L C -2.608 173.933 176.870 -0.549 0.000 0.997 178 L CA -1.948 52.574 54.840 -0.531 0.000 0.838 178 L CB 1.490 43.205 42.059 -0.575 0.000 1.224 178 L HN 0.129 nan 8.230 nan 0.000 0.416 179 P HA 0.157 nan 4.420 nan 0.000 0.225 179 P C 0.563 177.559 177.300 -0.505 0.000 1.813 179 P CA -0.074 62.630 63.100 -0.659 0.000 1.013 179 P CB -0.128 31.132 31.700 -0.734 0.000 1.961 180 T N -2.172 112.211 114.554 -0.285 0.000 3.051 180 T HA 0.251 4.604 4.350 0.004 0.000 0.255 180 T C 1.225 175.911 174.700 -0.024 0.000 1.085 180 T CA 0.904 62.959 62.100 -0.075 0.000 1.109 180 T CB -0.607 68.229 68.868 -0.054 0.000 0.921 180 T HN 0.343 nan 8.240 nan 0.000 0.488 181 G N 2.107 110.878 108.800 -0.049 0.000 2.594 181 G HA2 -0.299 3.664 3.960 0.004 0.000 0.297 181 G HA3 -0.299 3.664 3.960 0.004 0.000 0.297 181 G C 0.056 174.957 174.900 0.002 0.000 1.273 181 G CA 0.380 45.470 45.100 -0.016 0.000 0.974 181 G HN 0.508 nan 8.290 nan 0.000 0.552 182 D N 0.198 120.605 120.400 0.012 0.000 2.328 182 D HA 0.240 4.883 4.640 0.004 0.000 0.221 182 D C 0.888 177.203 176.300 0.025 0.000 1.072 182 D CA 0.295 54.307 54.000 0.020 0.000 0.850 182 D CB 0.374 41.183 40.800 0.016 0.000 0.922 182 D HN 0.326 nan 8.370 nan 0.000 0.516 183 V N 2.709 122.638 119.914 0.026 0.000 2.465 183 V HA 0.211 4.334 4.120 0.004 0.000 0.279 183 V C -2.102 174.015 176.094 0.038 0.000 1.045 183 V CA -1.585 60.731 62.300 0.026 0.000 0.938 183 V CB 1.461 33.299 31.823 0.025 0.000 0.986 183 V HN -0.093 nan 8.190 nan 0.000 0.467 184 P HA 0.282 nan 4.420 nan 0.000 0.275 184 P C -0.601 176.716 177.300 0.027 0.000 1.228 184 P CA -0.350 62.781 63.100 0.052 0.000 0.786 184 P CB 0.593 32.306 31.700 0.023 0.000 0.927 185 M N 2.347 121.990 119.600 0.072 0.000 2.294 185 M HA 0.265 4.747 4.480 0.004 0.000 0.335 185 M C -0.515 175.809 176.300 0.040 0.000 1.079 185 M CA -0.641 54.664 55.300 0.008 0.000 0.982 185 M CB 1.091 33.715 32.600 0.040 0.000 1.651 185 M HN 0.266 nan 8.290 nan 0.000 0.437 186 D N 2.620 122.962 120.400 -0.097 0.000 2.382 186 D HA 0.439 5.082 4.640 0.004 0.000 0.240 186 D C -0.100 176.239 176.300 0.064 0.000 1.146 186 D CA 0.760 54.736 54.000 -0.041 0.000 0.897 186 D CB 1.330 42.059 40.800 -0.118 0.000 1.197 186 D HN 0.837 nan 8.370 nan 0.000 0.432 187 G N -0.115 108.766 108.800 0.136 0.000 2.623 187 G HA2 0.603 4.566 3.960 0.004 0.000 0.290 187 G HA3 0.603 4.566 3.960 0.004 0.000 0.290 187 G C -1.150 173.606 174.900 -0.239 0.000 1.437 187 G CA -0.709 44.472 45.100 0.136 0.000 0.798 187 G HN 0.519 nan 8.290 nan 0.000 0.488 188 M N -0.920 118.106 119.600 -0.956 0.000 2.732 188 M HA 0.733 5.215 4.480 0.004 0.000 0.272 188 M C -1.069 174.228 176.300 -1.671 0.000 1.203 188 M CA -0.867 53.678 55.300 -1.259 0.000 0.841 188 M CB 1.791 34.105 32.600 -0.478 0.000 1.685 188 M HN 0.769 nan 8.290 nan 0.000 0.492 189 S N 0.771 115.772 115.700 -1.165 0.000 2.499 189 S HA 0.292 4.764 4.470 0.004 0.000 0.275 189 S C 0.638 174.954 174.600 -0.474 0.000 1.257 189 S CA -0.393 57.383 58.200 -0.706 0.000 1.050 189 S CB 1.324 64.388 63.200 -0.227 0.000 0.937 189 S HN 0.764 nan 8.310 nan 0.000 0.490 190 V N 5.398 124.990 119.914 -0.536 0.000 2.490 190 V HA -0.092 4.030 4.120 0.004 0.000 0.250 190 V C 2.040 177.943 176.094 -0.318 0.000 1.061 190 V CA 2.572 64.516 62.300 -0.593 0.000 1.064 190 V CB -0.696 30.481 31.823 -1.077 0.000 0.670 190 V HN 0.981 nan 8.190 nan 0.000 0.461 191 S N 0.024 115.616 115.700 -0.181 0.000 2.500 191 S HA -0.115 4.358 4.470 0.004 0.000 0.239 191 S C 1.233 175.797 174.600 -0.060 0.000 0.989 191 S CA 1.211 59.368 58.200 -0.072 0.000 0.951 191 S CB -0.298 62.927 63.200 0.041 0.000 0.759 191 S HN 0.706 nan 8.310 nan 0.000 0.523 192 D N 0.566 120.912 120.400 -0.089 0.000 2.340 192 D HA 0.165 4.807 4.640 0.004 0.000 0.217 192 D C 1.400 177.639 176.300 -0.102 0.000 1.081 192 D CA -0.072 53.890 54.000 -0.064 0.000 0.842 192 D CB 0.111 40.888 40.800 -0.040 0.000 0.934 192 D HN 0.241 nan 8.370 nan 0.000 0.511 193 L N 1.002 122.136 121.223 -0.148 0.000 2.056 193 L HA 0.057 4.399 4.340 0.004 0.000 0.207 193 L C 2.151 178.921 176.870 -0.167 0.000 1.078 193 L CA 1.778 56.520 54.840 -0.164 0.000 0.749 193 L CB -0.847 41.091 42.059 -0.201 0.000 0.901 193 L HN 0.057 nan 8.230 nan 0.000 0.433 194 G N -0.064 108.637 108.800 -0.165 0.000 2.529 194 G HA2 -0.255 3.708 3.960 0.004 0.000 0.219 194 G HA3 -0.255 3.708 3.960 0.004 0.000 0.219 194 G C -0.697 174.144 174.900 -0.099 0.000 1.177 194 G CA 1.096 46.101 45.100 -0.159 0.000 0.773 194 G HN 0.400 nan 8.290 nan 0.000 0.573 195 P HA 0.051 nan 4.420 nan 0.000 0.220 195 P C 2.116 179.400 177.300 -0.026 0.000 1.152 195 P CA 0.345 63.430 63.100 -0.024 0.000 0.812 195 P CB -0.006 31.688 31.700 -0.010 0.000 0.792 196 V N -0.193 119.690 119.914 -0.051 0.000 2.282 196 V HA -0.234 3.889 4.120 0.004 0.000 0.249 196 V C 2.419 178.485 176.094 -0.046 0.000 1.057 196 V CA 1.993 64.258 62.300 -0.057 0.000 1.032 196 V CB -1.235 30.542 31.823 -0.077 0.000 0.645 196 V HN -0.016 nan 8.190 nan 0.000 0.447 197 V N -0.607 119.266 119.914 -0.068 0.000 2.323 197 V HA -0.187 3.935 4.120 0.004 0.000 0.244 197 V C 2.329 178.435 176.094 0.019 0.000 1.041 197 V CA 1.860 64.134 62.300 -0.043 0.000 1.025 197 V CB -0.518 31.204 31.823 -0.168 0.000 0.656 197 V HN 0.529 nan 8.190 nan 0.000 0.451 198 L N 0.292 121.521 121.223 0.011 0.000 2.081 198 L HA -0.169 4.173 4.340 0.004 0.000 0.212 198 L C 2.460 179.406 176.870 0.127 0.000 1.080 198 L CA 2.252 57.143 54.840 0.085 0.000 0.754 198 L CB -0.705 41.402 42.059 0.081 0.000 0.893 198 L HN 0.291 nan 8.230 nan 0.000 0.433 199 S N -0.477 115.273 115.700 0.083 0.000 2.368 199 S HA -0.146 4.327 4.470 0.004 0.000 0.225 199 S C 1.910 176.593 174.600 0.138 0.000 1.030 199 S CA 1.619 59.877 58.200 0.098 0.000 0.999 199 S CB -0.470 62.764 63.200 0.055 0.000 0.844 199 S HN 0.467 nan 8.310 nan 0.000 0.459 200 L N 1.120 122.422 121.223 0.130 0.000 1.989 200 L HA -0.127 4.215 4.340 0.004 0.000 0.211 200 L C 2.201 179.227 176.870 0.259 0.000 1.071 200 L CA 1.222 56.192 54.840 0.216 0.000 0.749 200 L CB -0.683 41.518 42.059 0.237 0.000 0.890 200 L HN 0.281 nan 8.230 nan 0.000 0.431 201 L N -0.441 120.955 121.223 0.289 0.000 2.261 201 L HA -0.232 4.110 4.340 0.004 0.000 0.216 201 L C 2.245 179.322 176.870 0.345 0.000 1.114 201 L CA 1.225 56.234 54.840 0.282 0.000 0.777 201 L CB -0.462 41.631 42.059 0.056 0.000 0.910 201 L HN 0.238 nan 8.230 nan 0.000 0.440 202 K N 0.334 120.908 120.400 0.290 0.000 2.393 202 K HA 0.133 4.456 4.320 0.004 0.000 0.193 202 K C 0.457 177.149 176.600 0.153 0.000 1.026 202 K CA 0.317 56.753 56.287 0.248 0.000 1.064 202 K CB 0.333 32.942 32.500 0.182 0.000 0.833 202 K HN 0.344 nan 8.250 nan 0.000 0.521 203 M N -2.486 117.188 119.600 0.124 0.000 3.818 203 M HA 0.255 4.737 4.480 0.004 0.000 0.444 203 M C -2.811 173.478 176.300 -0.019 0.000 1.948 203 M CA -1.395 53.946 55.300 0.069 0.000 0.529 203 M CB 1.280 33.932 32.600 0.087 0.000 1.861 203 M HN -0.272 nan 8.290 nan 0.000 0.502 204 P HA -0.195 nan 4.420 nan 0.000 0.215 204 P C 1.333 178.402 177.300 -0.384 0.000 1.157 204 P CA 1.820 64.509 63.100 -0.686 0.000 0.863 204 P CB -0.073 31.169 31.700 -0.763 0.000 0.787 205 E N 0.391 120.488 120.200 -0.173 0.000 2.273 205 E HA -0.225 4.128 4.350 0.004 0.000 0.198 205 E C 1.831 178.369 176.600 -0.103 0.000 1.002 205 E CA 1.284 57.626 56.400 -0.097 0.000 0.828 205 E CB -1.093 28.583 29.700 -0.041 0.000 0.747 205 E HN 0.135 nan 8.360 nan 0.000 0.491 206 K N 0.053 120.371 120.400 -0.137 0.000 2.097 206 K HA -0.098 4.225 4.320 0.004 0.000 0.205 206 K C 0.877 177.205 176.600 -0.454 0.000 1.050 206 K CA 1.233 57.331 56.287 -0.316 0.000 0.938 206 K CB -0.363 31.893 32.500 -0.407 0.000 0.718 206 K HN 0.493 nan 8.250 nan 0.000 0.442 207 Y N -1.122 119.195 120.300 0.028 0.000 2.563 207 Y HA 0.396 4.949 4.550 0.005 0.000 0.250 207 Y C 0.352 176.324 175.900 0.119 0.000 1.126 207 Y CA -0.956 57.189 58.100 0.075 0.000 1.231 207 Y CB 0.507 39.027 38.460 0.100 0.000 1.288 207 Y HN -0.182 nan 8.280 nan 0.000 0.537 208 V N 1.033 121.088 119.914 0.235 0.000 2.814 208 V HA 0.100 4.223 4.120 0.004 0.000 0.307 208 V C 1.441 177.619 176.094 0.139 0.000 1.089 208 V CA 1.919 64.361 62.300 0.237 0.000 1.212 208 V CB 0.208 32.125 31.823 0.157 0.000 0.912 208 V HN 0.771 nan 8.190 nan 0.000 0.497 209 G N 3.267 112.132 108.800 0.108 0.000 2.189 209 G HA2 -0.260 3.702 3.960 0.004 0.000 0.267 209 G HA3 -0.260 3.702 3.960 0.004 0.000 0.267 209 G C 0.195 175.140 174.900 0.075 0.000 0.975 209 G CA 0.531 45.671 45.100 0.067 0.000 0.644 209 G HN 0.698 nan 8.290 nan 0.000 0.537 210 Q N 0.116 119.984 119.800 0.113 0.000 2.221 210 Q HA 0.489 4.831 4.340 0.004 0.000 0.242 210 Q C -0.422 175.626 176.000 0.079 0.000 0.940 210 Q CA -0.670 55.200 55.803 0.112 0.000 0.896 210 Q CB 0.690 29.536 28.738 0.180 0.000 1.226 210 Q HN 0.314 nan 8.270 nan 0.000 0.463 211 N N 2.013 120.753 118.700 0.065 0.000 2.417 211 N HA 0.410 5.153 4.740 0.004 0.000 0.274 211 N C -1.036 174.499 175.510 0.042 0.000 0.987 211 N CA -0.208 52.870 53.050 0.046 0.000 0.912 211 N CB 1.376 39.893 38.487 0.051 0.000 1.177 211 N HN 0.438 nan 8.380 nan 0.000 0.490 212 I N 0.907 121.487 120.570 0.017 0.000 2.359 212 I HA 0.261 4.433 4.170 0.004 0.000 0.284 212 I C 0.878 176.993 176.117 -0.002 0.000 1.018 212 I CA -0.865 60.434 61.300 -0.002 0.000 1.173 212 I CB 1.423 39.392 38.000 -0.051 0.000 1.326 212 I HN 0.425 nan 8.210 nan 0.000 0.462 213 G N 7.837 116.644 108.800 0.012 0.000 2.396 213 G HA2 0.436 4.399 3.960 0.004 0.000 0.292 213 G HA3 0.436 4.399 3.960 0.004 0.000 0.292 213 G C -0.213 174.682 174.900 -0.008 0.000 1.106 213 G CA -0.330 44.780 45.100 0.016 0.000 1.055 213 G HN 0.464 nan 8.290 nan 0.000 0.424 214 L N 1.968 123.180 121.223 -0.018 0.000 2.375 214 L HA 0.698 5.040 4.340 0.004 0.000 0.271 214 L C 0.585 177.430 176.870 -0.042 0.000 1.107 214 L CA -0.337 54.481 54.840 -0.038 0.000 0.806 214 L CB 1.705 43.734 42.059 -0.050 0.000 1.146 214 L HN 0.573 nan 8.230 nan 0.000 0.447 215 S N -0.483 115.188 115.700 -0.049 0.000 2.608 215 S HA 0.282 4.755 4.470 0.004 0.000 0.285 215 S C -0.021 174.565 174.600 -0.024 0.000 1.108 215 S CA 0.022 58.194 58.200 -0.047 0.000 0.858 215 S CB 1.492 64.671 63.200 -0.034 0.000 1.077 215 S HN 0.771 nan 8.310 nan 0.000 0.450 216 T N -0.930 113.629 114.554 0.008 0.000 3.040 216 T HA 0.485 4.838 4.350 0.004 0.000 0.266 216 T C 0.598 175.355 174.700 0.096 0.000 1.005 216 T CA 0.513 62.651 62.100 0.064 0.000 0.906 216 T CB -1.279 67.655 68.868 0.110 0.000 1.082 216 T HN 1.721 nan 8.240 nan 0.000 0.531 217 C N 0.833 120.178 119.300 0.074 0.000 3.197 217 C HA 0.783 5.245 4.460 0.004 0.000 0.343 217 C C -1.494 173.436 174.990 -0.100 0.000 1.291 217 C CA -1.554 57.446 59.018 -0.029 0.000 1.191 217 C CB 1.186 28.950 27.740 0.040 0.000 1.444 217 C HN 0.853 nan 8.230 nan 0.000 0.468 218 R N 0.824 121.138 120.500 -0.311 0.000 2.628 218 R HA 0.890 5.233 4.340 0.004 0.000 0.288 218 R C -1.494 174.539 176.300 -0.445 0.000 0.980 218 R CA -0.400 55.559 56.100 -0.234 0.000 0.891 218 R CB 1.509 31.743 30.300 -0.110 0.000 1.188 218 R HN 0.928 nan 8.270 nan 0.000 0.450 219 H N 1.035 120.197 119.070 0.153 0.000 2.974 219 H HA 0.188 4.747 4.556 0.005 0.000 0.366 219 H C -0.321 175.149 175.328 0.238 0.000 1.155 219 H CA -0.567 55.572 56.048 0.152 0.000 1.186 219 H CB 2.350 32.141 29.762 0.048 0.000 1.799 219 H HN 0.872 nan 8.280 nan 0.000 0.541 220 T N -1.195 113.524 114.554 0.276 0.000 2.802 220 T HA 0.252 4.605 4.350 0.004 0.000 0.305 220 T C 1.607 176.450 174.700 0.239 0.000 1.053 220 T CA -0.018 62.194 62.100 0.186 0.000 1.058 220 T CB 0.958 69.895 68.868 0.114 0.000 0.988 220 T HN 0.668 nan 8.240 nan 0.000 0.539 221 A N 0.441 123.319 122.820 0.096 0.000 1.927 221 A HA -0.184 4.138 4.320 0.004 0.000 0.220 221 A C 2.311 179.965 177.584 0.117 0.000 1.185 221 A CA 2.144 54.211 52.037 0.050 0.000 0.639 221 A CB -1.232 17.736 19.000 -0.053 0.000 0.820 221 A HN 1.043 nan 8.150 nan 0.000 0.451 222 E N -0.444 119.811 120.200 0.091 0.000 2.118 222 E HA -0.233 4.120 4.350 0.004 0.000 0.195 222 E C 1.913 178.560 176.600 0.079 0.000 0.992 222 E CA 1.436 57.883 56.400 0.079 0.000 0.804 222 E CB -0.102 29.634 29.700 0.060 0.000 0.741 222 E HN 0.793 nan 8.360 nan 0.000 0.458 223 E N -0.821 119.439 120.200 0.101 0.000 2.107 223 E HA -0.156 4.197 4.350 0.004 0.000 0.191 223 E C 1.808 178.385 176.600 -0.039 0.000 0.982 223 E CA 0.728 57.145 56.400 0.028 0.000 0.809 223 E CB -0.067 29.670 29.700 0.063 0.000 0.756 223 E HN 0.329 nan 8.360 nan 0.000 0.459 224 Y N 0.900 121.166 120.300 -0.056 0.000 2.114 224 Y HA -0.243 4.308 4.550 0.002 0.000 0.284 224 Y C 2.452 178.321 175.900 -0.052 0.000 1.143 224 Y CA 1.414 59.475 58.100 -0.064 0.000 1.135 224 Y CB -0.510 37.941 38.460 -0.014 0.000 0.980 224 Y HN 0.042 nan 8.280 nan 0.000 0.499 225 A N -0.132 122.771 122.820 0.138 0.000 1.940 225 A HA -0.206 4.116 4.320 0.004 0.000 0.219 225 A C 2.403 179.990 177.584 0.006 0.000 1.176 225 A CA 1.991 54.067 52.037 0.066 0.000 0.631 225 A CB -1.273 17.774 19.000 0.079 0.000 0.814 225 A HN 0.449 nan 8.150 nan 0.000 0.446 226 A N -0.403 122.413 122.820 -0.007 0.000 1.873 226 A HA 0.021 4.344 4.320 0.004 0.000 0.215 226 A C 2.153 179.688 177.584 -0.081 0.000 1.186 226 A CA 1.422 53.434 52.037 -0.042 0.000 0.616 226 A CB -0.554 18.423 19.000 -0.038 0.000 0.823 226 A HN 0.459 nan 8.150 nan 0.000 0.442 227 L N -0.683 120.475 121.223 -0.108 0.000 2.156 227 L HA -0.095 4.248 4.340 0.004 0.000 0.208 227 L C 2.487 179.343 176.870 -0.023 0.000 1.095 227 L CA 0.602 55.388 54.840 -0.089 0.000 0.770 227 L CB -0.413 41.535 42.059 -0.186 0.000 0.914 227 L HN 0.362 nan 8.230 nan 0.000 0.439 228 L N -0.775 120.404 121.223 -0.074 0.000 2.093 228 L HA -0.191 4.152 4.340 0.004 0.000 0.208 228 L C 2.580 179.366 176.870 -0.141 0.000 1.085 228 L CA 1.379 56.140 54.840 -0.131 0.000 0.755 228 L CB -0.597 41.380 42.059 -0.136 0.000 0.904 228 L HN 0.245 nan 8.230 nan 0.000 0.435 229 T N -0.755 113.732 114.554 -0.111 0.000 2.777 229 T HA -0.229 4.124 4.350 0.004 0.000 0.266 229 T C 1.876 176.499 174.700 -0.129 0.000 1.040 229 T CA 1.464 63.496 62.100 -0.112 0.000 1.141 229 T CB -0.054 68.761 68.868 -0.089 0.000 0.868 229 T HN 0.263 nan 8.240 nan 0.000 0.444 230 K N 0.084 120.387 120.400 -0.162 0.000 2.057 230 K HA -0.156 4.167 4.320 0.004 0.000 0.207 230 K C 2.175 178.576 176.600 -0.331 0.000 1.049 230 K CA 1.366 57.496 56.287 -0.262 0.000 0.931 230 K CB -0.078 32.209 32.500 -0.356 0.000 0.714 230 K HN 0.427 nan 8.250 nan 0.000 0.440 231 H N -0.474 118.520 119.070 -0.127 0.000 2.431 231 H HA -0.008 4.550 4.556 0.003 0.000 0.295 231 H C 2.213 177.459 175.328 -0.137 0.000 1.038 231 H CA 1.820 57.793 56.048 -0.125 0.000 1.360 231 H CB -0.025 29.656 29.762 -0.134 0.000 1.433 231 H HN 0.471 nan 8.280 nan 0.000 0.536 232 T N -0.844 113.662 114.554 -0.080 0.000 2.985 232 T HA -0.047 4.305 4.350 0.004 0.000 0.266 232 T C 0.979 175.624 174.700 -0.093 0.000 1.076 232 T CA 0.108 62.133 62.100 -0.126 0.000 1.135 232 T CB 0.143 68.867 68.868 -0.241 0.000 0.890 232 T HN 0.107 nan 8.240 nan 0.000 0.480 233 R N 0.505 120.949 120.500 -0.092 0.000 3.531 233 R HA -0.094 4.249 4.340 0.004 0.000 0.280 233 R C -0.898 175.371 176.300 -0.052 0.000 1.130 233 R CA 0.530 56.589 56.100 -0.070 0.000 0.757 233 R CB -2.802 27.467 30.300 -0.052 0.000 1.218 233 R HN 0.539 nan 8.270 nan 0.000 0.454 234 K N -0.679 119.680 120.400 -0.069 0.000 2.375 234 K HA 0.579 4.901 4.320 0.004 0.000 0.249 234 K C 0.241 176.826 176.600 -0.025 0.000 0.942 234 K CA -0.645 55.635 56.287 -0.012 0.000 0.806 234 K CB 2.993 35.474 32.500 -0.031 0.000 1.227 234 K HN 0.064 nan 8.250 nan 0.000 0.430 235 V N 2.228 122.138 119.914 -0.008 0.000 2.479 235 V HA 0.193 4.316 4.120 0.004 0.000 0.281 235 V C -0.001 176.007 176.094 -0.143 0.000 1.031 235 V CA -0.387 61.838 62.300 -0.124 0.000 1.038 235 V CB 0.846 32.543 31.823 -0.209 0.000 0.981 235 V HN 0.607 nan 8.190 nan 0.000 0.478 236 V N 5.568 125.387 119.914 -0.158 0.000 2.409 236 V HA 0.431 4.553 4.120 0.004 0.000 0.291 236 V C -0.199 175.821 176.094 -0.123 0.000 1.020 236 V CA -0.791 61.458 62.300 -0.086 0.000 0.848 236 V CB 1.302 33.111 31.823 -0.024 0.000 0.990 236 V HN 0.804 nan 8.190 nan 0.000 0.430 237 H N 2.045 121.161 119.070 0.077 0.000 2.472 237 H HA 0.335 4.881 4.556 -0.016 0.000 0.335 237 H C -0.489 174.871 175.328 0.053 0.000 1.136 237 H CA -0.741 55.337 56.048 0.051 0.000 1.264 237 H CB 1.769 31.555 29.762 0.039 0.000 1.486 237 H HN 0.679 nan 8.280 nan 0.000 0.517 238 D N 1.096 121.601 120.400 0.175 0.000 2.343 238 D HA 0.119 4.762 4.640 0.004 0.000 0.255 238 D C 0.886 177.237 176.300 0.084 0.000 1.187 238 D CA -0.216 53.845 54.000 0.101 0.000 0.875 238 D CB 0.875 41.717 40.800 0.071 0.000 1.136 238 D HN 0.585 nan 8.370 nan 0.000 0.469 239 A N 4.541 127.403 122.820 0.069 0.000 2.125 239 A HA -0.121 4.201 4.320 0.004 0.000 0.219 239 A C 1.045 178.644 177.584 0.025 0.000 1.156 239 A CA 0.879 52.948 52.037 0.052 0.000 0.671 239 A CB -0.519 18.517 19.000 0.060 0.000 0.794 239 A HN 0.822 nan 8.150 nan 0.000 0.459 240 K N -2.065 118.341 120.400 0.011 0.000 3.071 240 K HA -0.189 4.133 4.320 0.004 0.000 0.265 240 K C 0.060 176.654 176.600 -0.010 0.000 1.060 240 K CA 0.845 57.131 56.287 -0.003 0.000 0.767 240 K CB -1.812 30.690 32.500 0.002 0.000 1.241 240 K HN 0.723 nan 8.250 nan 0.000 0.486 241 M N 1.622 121.209 119.600 -0.022 0.000 2.242 241 M HA 0.061 4.544 4.480 0.004 0.000 0.344 241 M C 0.786 177.055 176.300 -0.052 0.000 1.140 241 M CA 0.467 55.757 55.300 -0.017 0.000 1.160 241 M CB 0.758 33.354 32.600 -0.006 0.000 1.491 241 M HN 0.287 nan 8.290 nan 0.000 0.459 242 T N 1.218 115.761 114.554 -0.017 0.000 2.952 242 T HA 0.532 4.885 4.350 0.004 0.000 0.286 242 T C -2.383 172.315 174.700 -0.004 0.000 1.024 242 T CA -1.758 60.330 62.100 -0.020 0.000 1.029 242 T CB 1.324 70.197 68.868 0.008 0.000 1.094 242 T HN 0.448 nan 8.240 nan 0.000 0.515 243 P HA -0.049 nan 4.420 nan 0.000 0.218 243 P C 1.447 178.811 177.300 0.107 0.000 1.148 243 P CA 0.799 63.937 63.100 0.065 0.000 0.822 243 P CB 0.143 31.896 31.700 0.087 0.000 0.784 244 E N -0.186 120.055 120.200 0.069 0.000 2.058 244 E HA -0.223 4.130 4.350 0.004 0.000 0.194 244 E C 1.430 178.074 176.600 0.074 0.000 0.997 244 E CA 1.293 57.730 56.400 0.062 0.000 0.801 244 E CB -0.349 29.375 29.700 0.039 0.000 0.746 244 E HN 0.206 nan 8.360 nan 0.000 0.450 245 D N -0.237 120.211 120.400 0.079 0.000 2.133 245 D HA -0.221 4.422 4.640 0.004 0.000 0.192 245 D C 1.750 178.135 176.300 0.141 0.000 1.001 245 D CA 1.198 55.254 54.000 0.094 0.000 0.844 245 D CB -0.608 40.247 40.800 0.091 0.000 0.944 245 D HN 0.334 nan 8.370 nan 0.000 0.447 246 Y N 1.257 121.582 120.300 0.041 0.000 2.163 246 Y HA -0.178 4.371 4.550 -0.000 0.000 0.288 246 Y C 2.577 178.504 175.900 0.044 0.000 1.136 246 Y CA 1.852 60.004 58.100 0.086 0.000 1.147 246 Y CB 0.099 38.611 38.460 0.086 0.000 0.987 246 Y HN -0.060 nan 8.280 nan 0.000 0.509 247 E N 0.177 120.453 120.200 0.127 0.000 2.038 247 E HA -0.273 4.080 4.350 0.004 0.000 0.195 247 E C 2.178 178.742 176.600 -0.060 0.000 1.000 247 E CA 1.350 57.747 56.400 -0.005 0.000 0.803 247 E CB -0.109 29.610 29.700 0.031 0.000 0.750 247 E HN 0.148 nan 8.360 nan 0.000 0.448 248 K N 0.277 120.673 120.400 -0.007 0.000 2.218 248 K HA -0.175 4.147 4.320 0.004 0.000 0.205 248 K C 1.979 178.572 176.600 -0.012 0.000 1.046 248 K CA 0.633 56.917 56.287 -0.004 0.000 0.933 248 K CB -0.234 32.276 32.500 0.017 0.000 0.728 248 K HN 0.194 nan 8.250 nan 0.000 0.454 249 L N -0.002 121.209 121.223 -0.020 0.000 2.376 249 L HA -0.023 4.319 4.340 0.004 0.000 0.219 249 L C 1.381 178.254 176.870 0.005 0.000 1.133 249 L CA 1.490 56.338 54.840 0.013 0.000 0.816 249 L CB -0.747 41.348 42.059 0.061 0.000 0.933 249 L HN 0.441 nan 8.230 nan 0.000 0.449 250 G N -0.622 108.104 108.800 -0.124 0.000 2.203 250 G HA2 -0.353 3.609 3.960 0.004 0.000 0.263 250 G HA3 -0.353 3.609 3.960 0.004 0.000 0.263 250 G C 0.447 175.303 174.900 -0.073 0.000 1.012 250 G CA 0.569 45.600 45.100 -0.115 0.000 0.749 250 G HN 0.418 nan 8.290 nan 0.000 0.512 251 F N -0.488 119.418 119.950 -0.072 0.000 2.403 251 F HA 0.683 5.212 4.527 0.003 0.000 0.320 251 F C -1.803 173.986 175.800 -0.018 0.000 1.176 251 F CA -3.283 54.683 58.000 -0.057 0.000 1.206 251 F CB -0.314 38.628 39.000 -0.097 0.000 1.235 251 F HN -0.039 nan 8.300 nan 0.000 0.565 252 P HA 0.241 nan 4.420 nan 0.000 0.265 252 P C 0.608 178.014 177.300 0.176 0.000 1.222 252 P CA 0.999 64.176 63.100 0.128 0.000 0.767 252 P CB 0.678 32.481 31.700 0.171 0.000 0.801 253 G N 3.112 111.966 108.800 0.090 0.000 2.194 253 G HA2 -0.296 3.666 3.960 0.004 0.000 0.236 253 G HA3 -0.296 3.666 3.960 0.004 0.000 0.236 253 G C 1.171 176.009 174.900 -0.104 0.000 0.987 253 G CA 0.363 45.583 45.100 0.201 0.000 0.635 253 G HN 0.629 nan 8.290 nan 0.000 0.520 254 A N 0.522 122.960 122.820 -0.637 0.000 1.892 254 A HA 0.001 4.324 4.320 0.004 0.000 0.218 254 A C 2.164 179.601 177.584 -0.245 0.000 1.188 254 A CA 2.615 54.104 52.037 -0.914 0.000 0.631 254 A CB -0.495 17.762 19.000 -1.238 0.000 0.822 254 A HN 0.733 nan 8.150 nan 0.000 0.447 255 R N -0.533 119.873 120.500 -0.157 0.000 2.073 255 R HA -0.123 4.220 4.340 0.004 0.000 0.229 255 R C 1.559 177.871 176.300 0.020 0.000 1.120 255 R CA 1.597 57.671 56.100 -0.044 0.000 0.967 255 R CB -0.366 29.907 30.300 -0.044 0.000 0.862 255 R HN 0.500 nan 8.270 nan 0.000 0.436 256 D N 0.700 121.122 120.400 0.037 0.000 2.123 256 D HA -0.180 4.462 4.640 0.004 0.000 0.196 256 D C 1.995 178.409 176.300 0.189 0.000 0.992 256 D CA 1.341 55.399 54.000 0.096 0.000 0.833 256 D CB -0.027 40.844 40.800 0.118 0.000 0.954 256 D HN 0.300 nan 8.370 nan 0.000 0.455 257 L N 0.812 122.158 121.223 0.205 0.000 2.109 257 L HA -0.099 4.243 4.340 0.004 0.000 0.207 257 L C 2.632 179.668 176.870 0.277 0.000 1.086 257 L CA 0.832 55.834 54.840 0.270 0.000 0.760 257 L CB -0.288 42.029 42.059 0.430 0.000 0.910 257 L HN -0.052 nan 8.230 nan 0.000 0.437 258 A N 0.214 123.227 122.820 0.321 0.000 1.902 258 A HA -0.213 4.109 4.320 0.004 0.000 0.217 258 A C 2.058 179.726 177.584 0.141 0.000 1.181 258 A CA 1.895 54.113 52.037 0.301 0.000 0.623 258 A CB -0.554 18.583 19.000 0.228 0.000 0.818 258 A HN 0.409 nan 8.150 nan 0.000 0.443 259 N N -0.586 118.142 118.700 0.046 0.000 2.166 259 N HA -0.154 4.588 4.740 0.004 0.000 0.186 259 N C 1.700 177.104 175.510 -0.177 0.000 1.019 259 N CA 1.581 54.603 53.050 -0.048 0.000 0.856 259 N CB -0.502 37.940 38.487 -0.075 0.000 0.993 259 N HN 0.676 nan 8.380 nan 0.000 0.426 260 M N -0.484 118.928 119.600 -0.313 0.000 2.080 260 M HA -0.177 4.305 4.480 0.004 0.000 0.260 260 M C 1.331 177.194 176.300 -0.729 0.000 1.068 260 M CA 1.625 56.495 55.300 -0.717 0.000 1.109 260 M CB -0.163 31.987 32.600 -0.750 0.000 1.342 260 M HN -0.051 nan 8.290 nan 0.000 0.405 261 F N 0.501 120.244 119.950 -0.344 0.000 2.171 261 F HA -0.135 4.399 4.527 0.011 0.000 0.300 261 F C 2.473 178.236 175.800 -0.062 0.000 1.090 261 F CA 1.503 59.385 58.000 -0.196 0.000 1.293 261 F CB -0.635 38.281 39.000 -0.140 0.000 1.013 261 F HN 0.158 nan 8.300 nan 0.000 0.486 262 R N -0.999 119.561 120.500 0.101 0.000 2.096 262 R HA -0.195 4.148 4.340 0.004 0.000 0.235 262 R C 2.173 178.517 176.300 0.072 0.000 1.127 262 R CA 1.669 57.816 56.100 0.077 0.000 0.968 262 R CB -0.864 29.468 30.300 0.053 0.000 0.861 262 R HN 0.295 nan 8.270 nan 0.000 0.440 263 F N 0.429 120.298 119.950 -0.135 0.000 2.163 263 F HA -0.157 4.372 4.527 0.003 0.000 0.297 263 F C 1.811 177.621 175.800 0.018 0.000 1.094 263 F CA 1.057 58.978 58.000 -0.132 0.000 1.290 263 F CB -0.196 38.614 39.000 -0.317 0.000 1.017 263 F HN -0.101 nan 8.300 nan 0.000 0.483 264 Y N 0.713 120.964 120.300 -0.082 0.000 2.207 264 Y HA -0.153 4.398 4.550 0.002 0.000 0.287 264 Y C 2.672 178.493 175.900 -0.132 0.000 1.156 264 Y CA 0.648 58.672 58.100 -0.126 0.000 1.182 264 Y CB -1.655 36.801 38.460 -0.007 0.000 0.979 264 Y HN 0.182 nan 8.280 nan 0.000 0.521 265 A N -0.389 122.486 122.820 0.091 0.000 2.125 265 A HA -0.075 4.247 4.320 0.004 0.000 0.219 265 A C 2.043 179.600 177.584 -0.044 0.000 1.156 265 A CA 0.926 52.981 52.037 0.030 0.000 0.671 265 A CB -1.013 18.014 19.000 0.046 0.000 0.794 265 A HN 0.463 nan 8.150 nan 0.000 0.459 266 L N -1.728 119.418 121.223 -0.128 0.000 2.591 266 L HA 0.166 4.508 4.340 0.004 0.000 0.228 266 L C 0.241 176.986 176.870 -0.210 0.000 1.133 266 L CA -0.227 54.509 54.840 -0.173 0.000 0.880 266 L CB -0.204 41.717 42.059 -0.230 0.000 1.033 266 L HN 0.336 nan 8.230 nan 0.000 0.450 267 R N -0.106 120.275 120.500 -0.199 0.000 3.076 267 R HA -0.092 4.250 4.340 0.004 0.000 0.261 267 R C -2.221 173.962 176.300 -0.196 0.000 0.930 267 R CA -0.377 55.625 56.100 -0.163 0.000 0.649 267 R CB -1.707 28.535 30.300 -0.097 0.000 1.350 267 R HN 0.208 nan 8.270 nan 0.000 0.453 268 P HA -0.077 nan 4.420 nan 0.000 0.269 268 P C -0.202 177.068 177.300 -0.050 0.000 1.217 268 P CA 0.044 63.044 63.100 -0.166 0.000 0.783 268 P CB 0.495 32.167 31.700 -0.047 0.000 0.898 269 D N 2.456 122.861 120.400 0.009 0.000 2.358 269 D HA 0.037 4.680 4.640 0.004 0.000 0.258 269 D C -0.423 175.889 176.300 0.019 0.000 1.223 269 D CA 0.144 54.151 54.000 0.012 0.000 0.886 269 D CB 0.319 41.137 40.800 0.030 0.000 1.120 269 D HN 0.161 nan 8.370 nan 0.000 0.482 270 R N 3.194 123.690 120.500 -0.006 0.000 2.575 270 R HA 0.226 4.569 4.340 0.004 0.000 0.293 270 R C -1.018 175.275 176.300 -0.012 0.000 0.983 270 R CA -0.786 55.308 56.100 -0.010 0.000 0.887 270 R CB 1.750 32.030 30.300 -0.033 0.000 1.184 270 R HN 0.418 nan 8.270 nan 0.000 0.445 271 D N 3.902 124.297 120.400 -0.008 0.000 2.462 271 D HA 0.241 4.884 4.640 0.004 0.000 0.249 271 D C 1.152 177.447 176.300 -0.009 0.000 1.117 271 D CA -0.412 53.586 54.000 -0.004 0.000 0.900 271 D CB 0.652 41.456 40.800 0.006 0.000 1.039 271 D HN 0.488 nan 8.370 nan 0.000 0.516 272 I N 2.048 122.613 120.570 -0.008 0.000 2.163 272 I HA -0.259 3.913 4.170 0.004 0.000 0.243 272 I C 1.998 178.117 176.117 0.002 0.000 1.085 272 I CA 1.105 62.401 61.300 -0.005 0.000 1.347 272 I CB 0.138 38.134 38.000 -0.006 0.000 1.044 272 I HN 0.418 nan 8.210 nan 0.000 0.408 273 E N 0.402 120.606 120.200 0.007 0.000 2.072 273 E HA -0.239 4.113 4.350 0.004 0.000 0.191 273 E C 2.126 178.735 176.600 0.015 0.000 0.985 273 E CA 1.023 57.432 56.400 0.015 0.000 0.801 273 E CB -0.228 29.484 29.700 0.020 0.000 0.750 273 E HN 0.288 nan 8.360 nan 0.000 0.452 274 L N 1.391 122.621 121.223 0.012 0.000 2.046 274 L HA -0.145 4.197 4.340 0.004 0.000 0.208 274 L C 2.207 179.059 176.870 -0.030 0.000 1.077 274 L CA 1.916 56.758 54.840 0.003 0.000 0.747 274 L CB -0.787 41.274 42.059 0.003 0.000 0.896 274 L HN 0.022 nan 8.230 nan 0.000 0.432 275 T N -0.001 114.535 114.554 -0.030 0.000 2.665 275 T HA -0.222 4.130 4.350 0.004 0.000 0.268 275 T C 1.921 176.606 174.700 -0.025 0.000 1.035 275 T CA 2.109 64.185 62.100 -0.040 0.000 1.151 275 T CB -0.344 68.503 68.868 -0.034 0.000 0.862 275 T HN 0.324 nan 8.240 nan 0.000 0.438 276 L N -0.068 121.152 121.223 -0.005 0.000 2.240 276 L HA 0.080 4.423 4.340 0.004 0.000 0.211 276 L C 2.877 179.755 176.870 0.013 0.000 1.106 276 L CA 0.730 55.575 54.840 0.009 0.000 0.793 276 L CB -0.424 41.647 42.059 0.020 0.000 0.927 276 L HN 0.135 nan 8.230 nan 0.000 0.446 277 R N 0.470 120.979 120.500 0.015 0.000 2.091 277 R HA -0.173 4.170 4.340 0.004 0.000 0.238 277 R C 2.211 178.523 176.300 0.021 0.000 1.136 277 R CA 1.500 57.617 56.100 0.029 0.000 0.959 277 R CB -0.168 30.162 30.300 0.049 0.000 0.856 277 R HN 0.343 nan 8.270 nan 0.000 0.437 278 L N -0.553 120.665 121.223 -0.009 0.000 2.209 278 L HA -0.025 4.317 4.340 0.004 0.000 0.207 278 L C 0.589 177.451 176.870 -0.013 0.000 1.094 278 L CA 0.453 55.276 54.840 -0.028 0.000 0.790 278 L CB -0.025 41.977 42.059 -0.095 0.000 0.932 278 L HN 0.124 nan 8.230 nan 0.000 0.447 279 N N -0.685 118.009 118.700 -0.010 0.000 2.675 279 N HA 0.190 4.933 4.740 0.004 0.000 0.254 279 N C -2.311 173.206 175.510 0.012 0.000 1.224 279 N CA -1.623 51.426 53.050 -0.001 0.000 0.777 279 N CB 1.318 39.797 38.487 -0.014 0.000 1.256 279 N HN -0.256 nan 8.380 nan 0.000 0.531 280 P HA 0.024 nan 4.420 nan 0.000 0.234 280 P C 0.365 177.686 177.300 0.034 0.000 1.167 280 P CA 0.974 64.090 63.100 0.027 0.000 0.763 280 P CB 0.331 32.047 31.700 0.027 0.000 0.835 281 K N -0.760 119.661 120.400 0.034 0.000 2.404 281 K HA 0.243 4.566 4.320 0.004 0.000 0.194 281 K C 0.748 177.385 176.600 0.062 0.000 1.023 281 K CA -0.232 56.083 56.287 0.046 0.000 1.094 281 K CB 0.148 32.672 32.500 0.040 0.000 0.841 281 K HN 0.036 nan 8.250 nan 0.000 0.523 282 A N 1.887 124.737 122.820 0.051 0.000 2.524 282 A HA 0.144 4.467 4.320 0.004 0.000 0.250 282 A C 0.098 177.747 177.584 0.109 0.000 1.078 282 A CA -0.081 51.991 52.037 0.058 0.000 0.761 282 A CB -0.051 18.957 19.000 0.015 0.000 1.012 282 A HN 0.217 nan 8.150 nan 0.000 0.500 283 L N 2.415 123.746 121.223 0.180 0.000 2.418 283 L HA 0.326 4.669 4.340 0.004 0.000 0.265 283 L C 1.439 178.518 176.870 0.348 0.000 1.143 283 L CA -0.444 54.555 54.840 0.264 0.000 0.809 283 L CB 1.091 43.379 42.059 0.381 0.000 1.124 283 L HN 0.934 nan 8.230 nan 0.000 0.456 284 T N -1.128 113.596 114.554 0.283 0.000 2.788 284 T HA 0.142 4.494 4.350 0.004 0.000 0.280 284 T C 0.915 175.721 174.700 0.177 0.000 0.984 284 T CA -0.683 61.587 62.100 0.283 0.000 0.972 284 T CB 0.970 69.939 68.868 0.168 0.000 1.039 284 T HN 0.463 nan 8.240 nan 0.000 0.530 285 L N 0.558 121.701 121.223 -0.133 0.000 2.042 285 L HA 0.010 4.353 4.340 0.004 0.000 0.210 285 L C 2.221 178.895 176.870 -0.326 0.000 1.076 285 L CA 2.344 56.738 54.840 -0.743 0.000 0.749 285 L CB -1.182 40.403 42.059 -0.789 0.000 0.893 285 L HN 0.967 nan 8.230 nan 0.000 0.432 286 D N -1.433 118.871 120.400 -0.161 0.000 2.097 286 D HA -0.241 4.401 4.640 0.004 0.000 0.195 286 D C 2.139 178.369 176.300 -0.117 0.000 0.989 286 D CA 1.500 55.455 54.000 -0.076 0.000 0.827 286 D CB -0.028 40.796 40.800 0.041 0.000 0.966 286 D HN 0.505 nan 8.370 nan 0.000 0.456 287 Q N -1.103 118.697 119.800 -0.001 0.000 2.096 287 Q HA -0.162 4.181 4.340 0.004 0.000 0.204 287 Q C 1.829 177.856 176.000 0.045 0.000 0.982 287 Q CA 1.541 57.365 55.803 0.035 0.000 0.850 287 Q CB -0.282 28.522 28.738 0.109 0.000 0.901 287 Q HN 0.517 nan 8.270 nan 0.000 0.422 288 W N 0.904 122.167 121.300 -0.063 0.000 2.379 288 W HA -0.122 4.538 4.660 0.001 0.000 0.307 288 W C 1.524 178.063 176.519 0.033 0.000 1.200 288 W CA 1.111 58.498 57.345 0.070 0.000 1.297 288 W CB -0.215 29.309 29.460 0.107 0.000 1.140 288 W HN 0.026 nan 8.180 nan 0.000 0.507 289 L N 0.504 121.691 121.223 -0.061 0.000 2.079 289 L HA -0.235 4.108 4.340 0.004 0.000 0.210 289 L C 2.532 179.073 176.870 -0.548 0.000 1.081 289 L CA 2.004 56.649 54.840 -0.325 0.000 0.752 289 L CB -0.975 40.842 42.059 -0.404 0.000 0.896 289 L HN 0.127 nan 8.230 nan 0.000 0.433 290 E N -0.004 119.791 120.200 -0.674 0.000 2.085 290 E HA -0.278 4.075 4.350 0.004 0.000 0.194 290 E C 2.180 178.646 176.600 -0.224 0.000 0.994 290 E CA 1.417 57.617 56.400 -0.334 0.000 0.801 290 E CB 0.038 29.661 29.700 -0.128 0.000 0.743 290 E HN 0.545 nan 8.360 nan 0.000 0.453 291 Q N -1.007 118.628 119.800 -0.275 0.000 2.123 291 Q HA -0.085 4.258 4.340 0.004 0.000 0.199 291 Q C 1.156 176.782 176.000 -0.624 0.000 0.966 291 Q CA 0.867 56.438 55.803 -0.388 0.000 0.845 291 Q CB 0.174 28.687 28.738 -0.374 0.000 0.907 291 Q HN 0.491 nan 8.270 nan 0.000 0.439 292 H N -0.010 118.740 119.070 -0.533 0.000 2.486 292 H HA 0.106 4.664 4.556 0.003 0.000 0.284 292 H C 1.259 176.450 175.328 -0.228 0.000 1.103 292 H CA 0.097 55.818 56.048 -0.545 0.000 1.089 292 H CB 0.517 29.569 29.762 -1.184 0.000 1.603 292 H HN 0.288 nan 8.280 nan 0.000 0.557 293 K N 0.403 120.763 120.400 -0.066 0.000 2.097 293 K HA -0.060 4.263 4.320 0.004 0.000 0.206 293 K C 2.180 178.855 176.600 0.125 0.000 1.049 293 K CA 1.401 57.735 56.287 0.078 0.000 0.933 293 K CB -0.375 32.129 32.500 0.005 0.000 0.717 293 K HN 0.077 nan 8.250 nan 0.000 0.442 294 G N 1.600 110.405 108.800 0.008 0.000 2.479 294 G HA2 -0.222 3.741 3.960 0.004 0.000 0.220 294 G HA3 -0.222 3.741 3.960 0.004 0.000 0.220 294 G C 0.774 175.683 174.900 0.014 0.000 1.115 294 G CA 0.965 46.065 45.100 -0.000 0.000 0.757 294 G HN 0.344 nan 8.290 nan 0.000 0.560 295 D N -0.285 120.116 120.400 0.001 0.000 2.347 295 D HA 0.039 4.682 4.640 0.004 0.000 0.213 295 D C 1.726 177.949 176.300 -0.129 0.000 0.985 295 D CA 0.124 54.073 54.000 -0.085 0.000 0.879 295 D CB -0.126 40.578 40.800 -0.159 0.000 0.919 295 D HN 0.380 nan 8.370 nan 0.000 0.526 296 F N 1.145 121.082 119.950 -0.022 0.000 2.187 296 F HA 0.009 4.539 4.527 0.005 0.000 0.295 296 F C 1.058 176.834 175.800 -0.039 0.000 1.091 296 F CA 0.447 58.435 58.000 -0.019 0.000 1.308 296 F CB -0.160 38.817 39.000 -0.038 0.000 1.030 296 F HN -0.169 nan 8.300 nan 0.000 0.487 297 N N 1.481 120.258 118.700 0.129 0.000 2.725 297 N HA -0.196 4.546 4.740 0.004 0.000 0.251 297 N C -0.451 175.083 175.510 0.039 0.000 1.031 297 N CA 0.478 53.562 53.050 0.056 0.000 0.720 297 N CB -1.603 36.903 38.487 0.032 0.000 0.930 297 N HN 0.216 nan 8.380 nan 0.000 0.543 298 L N 0.000 121.213 121.223 -0.017 0.000 2.949 298 L HA 0.000 4.343 4.340 0.004 0.000 0.249 298 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 298 L CB 0.000 41.677 42.059 -0.636 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502