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 1uw5_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLLKEYRVIL PVSVDEYQVG QLYSVAEASK NETGGGEGVE VLVNEPYEKD DATA SEQUENCE GEKGQYTHKI YHLQSKVPTF VRXLAPEGAL NIHEKAWNAY PYCRTVITNE DATA SEQUENCE YXKEDFLIKI ETWHKPDLGT QENVHKLEPE AWKHVEAVYI DIADRSQVLS DATA SEQUENCE KDYKAEEDPA KFKSIKTGRG PLGPNWKQEL VNQKDCPYXC AYKLVTVKFK DATA SEQUENCE WWGLQNKVEN FIHKQERRLF TNFHRQLFCW LDKWVDLTXD DIRRXEEETK DATA SEQUENCE RQLDEXRQKD PVKGXTAD 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.149 176.094 0.091 0.000 1.182 2 V CA 0.000 62.351 62.300 0.085 0.000 1.235 2 V CB 0.000 31.869 31.823 0.076 0.000 1.184 3 L N 5.238 126.547 121.223 0.143 0.000 2.313 3 L HA 0.842 5.182 4.340 0.000 0.000 0.283 3 L C -1.427 175.598 176.870 0.258 0.000 1.013 3 L CA -0.113 54.826 54.840 0.166 0.000 0.816 3 L CB 1.408 43.586 42.059 0.198 0.000 1.236 3 L HN 0.587 nan 8.230 nan 0.000 0.419 4 L N 5.552 126.841 121.223 0.110 0.000 2.349 4 L HA 0.603 4.943 4.340 0.000 0.000 0.278 4 L C -0.709 176.129 176.870 -0.054 0.000 0.996 4 L CA -0.149 54.754 54.840 0.104 0.000 0.825 4 L CB 1.681 43.797 42.059 0.094 0.000 1.243 4 L HN 0.567 nan 8.230 nan 0.000 0.412 5 K N 2.372 122.752 120.400 -0.033 0.000 2.464 5 K HA 0.457 4.777 4.320 0.000 0.000 0.253 5 K C -1.187 175.294 176.600 -0.199 0.000 0.933 5 K CA -0.743 55.379 56.287 -0.275 0.000 0.801 5 K CB 2.686 34.809 32.500 -0.628 0.000 1.271 5 K HN 0.452 nan 8.250 nan 0.000 0.430 6 E N 2.876 122.920 120.200 -0.260 0.000 2.113 6 E HA 0.196 4.546 4.350 0.000 0.000 0.273 6 E C -1.315 175.112 176.600 -0.289 0.000 0.924 6 E CA -0.644 55.698 56.400 -0.097 0.000 0.764 6 E CB 0.681 30.457 29.700 0.127 0.000 1.104 6 E HN 0.393 nan 8.360 nan 0.000 0.406 7 Y N 3.080 123.428 120.300 0.080 0.000 2.365 7 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 7 Y C 0.451 176.284 175.900 -0.111 0.000 1.016 7 Y CA -0.558 57.562 58.100 0.033 0.000 1.196 7 Y CB 0.877 39.496 38.460 0.266 0.000 1.167 7 Y HN 0.233 nan 8.280 nan 0.000 0.509 8 R N 3.265 123.639 120.500 -0.210 0.000 2.247 8 R HA 0.431 4.772 4.340 0.000 0.000 0.329 8 R C -1.403 174.780 176.300 -0.194 0.000 1.014 8 R CA -0.648 55.207 56.100 -0.407 0.000 0.907 8 R CB 0.834 30.551 30.300 -0.972 0.000 1.146 8 R HN 0.407 nan 8.270 nan 0.000 0.499 9 V N 5.209 125.030 119.914 -0.156 0.000 2.333 9 V HA 0.326 4.446 4.120 0.000 0.000 0.274 9 V C 0.732 176.818 176.094 -0.014 0.000 1.028 9 V CA -0.687 61.556 62.300 -0.095 0.000 0.851 9 V CB 1.181 32.818 31.823 -0.310 0.000 1.000 9 V HN 0.600 nan 8.190 nan 0.000 0.456 10 I N 6.279 126.925 120.570 0.127 0.000 2.441 10 I HA 0.399 4.569 4.170 0.000 0.000 0.287 10 I C -0.268 176.061 176.117 0.353 0.000 1.049 10 I CA 0.046 61.483 61.300 0.228 0.000 1.381 10 I CB 1.010 39.166 38.000 0.260 0.000 1.409 10 I HN 0.453 nan 8.210 nan 0.000 0.523 11 L N 7.677 129.128 121.223 0.379 0.000 2.371 11 L HA 0.459 4.799 4.340 0.000 0.000 0.262 11 L C -2.207 174.983 176.870 0.533 0.000 1.006 11 L CA -1.578 53.522 54.840 0.433 0.000 0.818 11 L CB 2.379 44.675 42.059 0.396 0.000 1.354 11 L HN 0.349 nan 8.230 nan 0.000 0.415 12 P HA 0.085 nan 4.420 nan 0.000 0.228 12 P C -0.656 176.932 177.300 0.481 0.000 1.764 12 P CA 0.072 63.514 63.100 0.570 0.000 0.929 12 P CB 0.024 32.057 31.700 0.555 0.000 1.675 13 V N -3.364 116.824 119.914 0.457 0.000 3.130 13 V HA 0.752 4.872 4.120 0.000 0.000 0.310 13 V C -0.031 176.266 176.094 0.339 0.000 1.158 13 V CA -1.296 61.254 62.300 0.416 0.000 1.029 13 V CB 1.645 33.788 31.823 0.533 0.000 1.057 13 V HN 0.132 nan 8.190 nan 0.000 0.436 14 S N 1.185 117.053 115.700 0.281 0.000 2.580 14 S HA 0.289 4.759 4.470 0.000 0.000 0.274 14 S C 1.062 175.830 174.600 0.281 0.000 1.329 14 S CA 0.150 58.475 58.200 0.209 0.000 1.036 14 S CB 1.254 64.554 63.200 0.166 0.000 0.919 14 S HN 1.375 nan 8.310 nan 0.000 0.515 15 V N 2.133 122.198 119.914 0.251 0.000 2.613 15 V HA -0.194 3.926 4.120 0.000 0.000 0.259 15 V C 1.671 177.998 176.094 0.388 0.000 1.099 15 V CA 2.331 64.831 62.300 0.333 0.000 1.115 15 V CB -0.918 31.064 31.823 0.266 0.000 0.686 15 V HN 0.844 nan 8.190 nan 0.000 0.481 16 D N -0.811 119.744 120.400 0.259 0.000 2.324 16 D HA -0.018 4.622 4.640 0.000 0.000 0.212 16 D C 2.181 178.555 176.300 0.122 0.000 0.984 16 D CA 0.703 54.807 54.000 0.173 0.000 0.885 16 D CB 0.034 40.914 40.800 0.134 0.000 0.996 16 D HN 0.645 nan 8.370 nan 0.000 0.505 17 E N 0.124 120.445 120.200 0.202 0.000 2.072 17 E HA -0.188 4.162 4.350 0.000 0.000 0.190 17 E C 1.905 178.578 176.600 0.122 0.000 0.982 17 E CA 0.507 57.063 56.400 0.260 0.000 0.803 17 E CB -0.509 29.452 29.700 0.435 0.000 0.755 17 E HN 0.306 nan 8.360 nan 0.000 0.453 18 Y N 2.395 122.742 120.300 0.079 0.000 2.151 18 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 18 Y C 2.616 178.380 175.900 -0.226 0.000 1.166 18 Y CA 2.248 60.340 58.100 -0.013 0.000 1.163 18 Y CB -0.090 38.497 38.460 0.211 0.000 0.974 18 Y HN 0.030 nan 8.280 nan 0.000 0.511 19 Q N -0.645 118.992 119.800 -0.272 0.000 2.112 19 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 19 Q C 2.145 177.845 176.000 -0.500 0.000 0.987 19 Q CA 2.327 57.623 55.803 -0.846 0.000 0.858 19 Q CB -0.231 27.797 28.738 -1.184 0.000 0.905 19 Q HN 0.484 nan 8.270 nan 0.000 0.420 20 V N -0.535 119.165 119.914 -0.357 0.000 2.331 20 V HA -0.101 4.019 4.120 0.000 0.000 0.242 20 V C 2.263 178.073 176.094 -0.472 0.000 1.034 20 V CA 1.566 63.708 62.300 -0.263 0.000 1.027 20 V CB -0.983 30.801 31.823 -0.066 0.000 0.667 20 V HN 0.612 nan 8.190 nan 0.000 0.457 21 G N -0.314 107.888 108.800 -0.995 0.000 2.599 21 G HA2 -0.464 3.496 3.960 0.000 0.000 0.219 21 G HA3 -0.464 3.496 3.960 0.000 0.000 0.219 21 G C 1.486 175.772 174.900 -1.023 0.000 1.193 21 G CA 1.634 45.544 45.100 -1.985 0.000 0.778 21 G HN 0.571 nan 8.290 nan 0.000 0.589 22 Q N -0.062 119.206 119.800 -0.887 0.000 2.077 22 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 22 Q C 2.538 178.446 176.000 -0.154 0.000 0.989 22 Q CA 1.616 57.142 55.803 -0.462 0.000 0.853 22 Q CB -0.363 28.111 28.738 -0.439 0.000 0.907 22 Q HN 0.515 nan 8.270 nan 0.000 0.418 23 L N -0.420 120.684 121.223 -0.198 0.000 2.141 23 L HA -0.155 4.186 4.340 0.000 0.000 0.209 23 L C 2.408 179.247 176.870 -0.052 0.000 1.094 23 L CA 1.306 56.092 54.840 -0.091 0.000 0.763 23 L CB -0.390 41.608 42.059 -0.103 0.000 0.908 23 L HN 0.436 nan 8.230 nan 0.000 0.437 24 Y N -0.164 120.020 120.300 -0.194 0.000 2.220 24 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 24 Y C 2.625 178.457 175.900 -0.113 0.000 1.129 24 Y CA 1.758 59.770 58.100 -0.146 0.000 1.161 24 Y CB -0.071 38.304 38.460 -0.142 0.000 0.997 24 Y HN 0.042 nan 8.280 nan 0.000 0.522 25 S N -0.350 115.320 115.700 -0.051 0.000 2.387 25 S HA -0.138 4.332 4.470 0.000 0.000 0.226 25 S C 2.049 176.740 174.600 0.152 0.000 1.026 25 S CA 1.142 59.354 58.200 0.021 0.000 0.972 25 S CB -0.578 62.517 63.200 -0.176 0.000 0.814 25 S HN 0.336 nan 8.310 nan 0.000 0.477 26 V N 2.156 122.197 119.914 0.213 0.000 2.392 26 V HA -0.248 3.872 4.120 0.000 0.000 0.249 26 V C 2.617 178.734 176.094 0.038 0.000 1.059 26 V CA 1.850 64.265 62.300 0.192 0.000 1.051 26 V CB -1.168 30.697 31.823 0.069 0.000 0.658 26 V HN 0.563 nan 8.190 nan 0.000 0.455 27 A N -0.793 121.961 122.820 -0.110 0.000 1.874 27 A HA -0.120 4.200 4.320 0.000 0.000 0.214 27 A C 2.194 179.639 177.584 -0.230 0.000 1.189 27 A CA 1.345 53.279 52.037 -0.172 0.000 0.615 27 A CB -0.472 18.388 19.000 -0.234 0.000 0.830 27 A HN 0.443 nan 8.150 nan 0.000 0.443 28 E N 0.439 120.381 120.200 -0.429 0.000 2.033 28 E HA -0.159 4.191 4.350 0.000 0.000 0.199 28 E C 2.279 178.820 176.600 -0.099 0.000 1.011 28 E CA 1.608 57.744 56.400 -0.441 0.000 0.815 28 E CB -0.743 28.390 29.700 -0.944 0.000 0.755 28 E HN 0.469 nan 8.360 nan 0.000 0.451 29 A N 0.157 123.038 122.820 0.102 0.000 1.892 29 A HA -0.233 4.087 4.320 0.000 0.000 0.218 29 A C 2.488 180.130 177.584 0.096 0.000 1.188 29 A CA 2.297 54.455 52.037 0.202 0.000 0.631 29 A CB -0.899 18.291 19.000 0.316 0.000 0.822 29 A HN 0.268 nan 8.150 nan 0.000 0.447 30 S N -0.237 115.500 115.700 0.061 0.000 2.374 30 S HA -0.213 4.257 4.470 0.000 0.000 0.227 30 S C 1.938 176.553 174.600 0.024 0.000 1.037 30 S CA 1.860 60.090 58.200 0.050 0.000 1.024 30 S CB -0.286 62.935 63.200 0.035 0.000 0.861 30 S HN 0.665 nan 8.310 nan 0.000 0.456 31 K N 1.017 121.409 120.400 -0.013 0.000 2.148 31 K HA 0.038 4.358 4.320 0.000 0.000 0.204 31 K C 1.203 177.801 176.600 -0.003 0.000 1.050 31 K CA 1.049 57.320 56.287 -0.026 0.000 0.942 31 K CB -0.240 32.217 32.500 -0.071 0.000 0.724 31 K HN 0.229 nan 8.250 nan 0.000 0.446 32 N N 1.101 119.813 118.700 0.020 0.000 2.571 32 N HA -0.074 4.666 4.740 0.000 0.000 0.189 32 N C 0.700 176.229 175.510 0.031 0.000 1.154 32 N CA 0.755 53.827 53.050 0.037 0.000 0.907 32 N CB 0.268 38.804 38.487 0.082 0.000 0.977 32 N HN 0.246 nan 8.380 nan 0.000 0.449 33 E N -0.677 119.539 120.200 0.027 0.000 2.539 33 E HA 0.124 4.474 4.350 0.000 0.000 0.215 33 E C -0.146 176.467 176.600 0.022 0.000 0.965 33 E CA 0.176 56.587 56.400 0.018 0.000 1.019 33 E CB 0.569 30.273 29.700 0.007 0.000 1.059 33 E HN 0.060 nan 8.360 nan 0.000 0.496 34 T N 1.036 115.604 114.554 0.022 0.000 2.845 34 T HA 0.598 4.948 4.350 0.000 0.000 0.288 34 T C 0.231 174.934 174.700 0.004 0.000 0.980 34 T CA 0.131 62.244 62.100 0.021 0.000 1.071 34 T CB 1.589 70.471 68.868 0.024 0.000 0.941 34 T HN 0.265 nan 8.240 nan 0.000 0.487 35 G N 0.279 109.078 108.800 -0.001 0.000 2.333 35 G HA2 0.437 4.397 3.960 0.000 0.000 0.330 35 G HA3 0.437 4.397 3.960 0.000 0.000 0.330 35 G C 0.358 175.250 174.900 -0.013 0.000 1.465 35 G CA 0.016 45.110 45.100 -0.011 0.000 0.996 35 G HN 1.292 nan 8.290 nan 0.000 0.655 36 G N -1.057 107.732 108.800 -0.018 0.000 2.168 36 G HA2 0.335 4.295 3.960 0.000 0.000 0.257 36 G HA3 0.335 4.295 3.960 0.000 0.000 0.257 36 G C 2.129 177.012 174.900 -0.028 0.000 0.997 36 G CA 1.336 46.424 45.100 -0.019 0.000 0.708 36 G HN 2.996 nan 8.290 nan 0.000 0.520 37 G N -1.556 107.217 108.800 -0.046 0.000 2.162 37 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 37 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 37 G C 0.075 174.930 174.900 -0.074 0.000 0.976 37 G CA 1.192 46.244 45.100 -0.081 0.000 0.655 37 G HN 1.009 nan 8.290 nan 0.000 0.533 38 E N -0.794 119.397 120.200 -0.016 0.000 2.281 38 E HA 0.640 4.990 4.350 0.000 0.000 0.262 38 E C 0.733 177.376 176.600 0.072 0.000 0.933 38 E CA -0.179 56.249 56.400 0.047 0.000 0.809 38 E CB 1.903 31.623 29.700 0.034 0.000 1.242 38 E HN 1.281 nan 8.360 nan 0.000 0.418 39 G N -0.233 108.649 108.800 0.136 0.000 2.408 39 G HA2 -0.183 3.777 3.960 0.000 0.000 0.204 39 G HA3 -0.183 3.777 3.960 0.000 0.000 0.204 39 G C -1.042 174.001 174.900 0.239 0.000 1.186 39 G CA -0.479 44.706 45.100 0.142 0.000 1.139 39 G HN 0.432 nan 8.290 nan 0.000 0.563 40 V N 1.062 121.090 119.914 0.189 0.000 2.427 40 V HA 0.681 4.801 4.120 0.000 0.000 0.286 40 V C 0.228 176.375 176.094 0.089 0.000 1.034 40 V CA -0.208 62.197 62.300 0.175 0.000 0.893 40 V CB 1.527 33.453 31.823 0.170 0.000 0.982 40 V HN 0.797 nan 8.190 nan 0.000 0.452 41 E N 3.386 123.611 120.200 0.043 0.000 2.185 41 E HA 0.509 4.859 4.350 0.000 0.000 0.261 41 E C -1.471 175.070 176.600 -0.097 0.000 0.879 41 E CA -0.519 55.882 56.400 0.000 0.000 0.756 41 E CB 2.097 31.845 29.700 0.080 0.000 1.152 41 E HN 0.517 nan 8.360 nan 0.000 0.416 42 V N 6.507 126.368 119.914 -0.089 0.000 2.498 42 V HA 0.116 4.236 4.120 0.000 0.000 0.279 42 V C 0.990 177.008 176.094 -0.127 0.000 1.048 42 V CA 0.123 62.352 62.300 -0.120 0.000 0.967 42 V CB 1.263 33.032 31.823 -0.091 0.000 0.988 42 V HN 0.800 nan 8.190 nan 0.000 0.473 43 L N 4.879 125.995 121.223 -0.178 0.000 2.445 43 L HA 0.320 4.660 4.340 0.000 0.000 0.207 43 L C -0.046 176.759 176.870 -0.108 0.000 1.053 43 L CA 0.522 55.254 54.840 -0.180 0.000 0.841 43 L CB 0.328 42.181 42.059 -0.344 0.000 1.074 43 L HN 0.405 nan 8.230 nan 0.000 0.479 44 V N 0.646 120.505 119.914 -0.092 0.000 2.577 44 V HA 0.413 4.533 4.120 0.000 0.000 0.303 44 V C -1.110 174.948 176.094 -0.060 0.000 1.042 44 V CA -0.610 61.682 62.300 -0.013 0.000 0.872 44 V CB 1.769 33.663 31.823 0.120 0.000 0.998 44 V HN 0.190 nan 8.190 nan 0.000 0.423 45 N N 4.096 122.789 118.700 -0.013 0.000 2.577 45 N HA 0.472 5.212 4.740 0.000 0.000 0.275 45 N C -1.022 174.520 175.510 0.053 0.000 1.091 45 N CA -0.304 52.739 53.050 -0.011 0.000 0.843 45 N CB 1.663 40.128 38.487 -0.037 0.000 1.295 45 N HN 0.937 nan 8.380 nan 0.000 0.530 46 E N 1.707 121.982 120.200 0.125 0.000 2.430 46 E HA 0.553 4.903 4.350 0.000 0.000 0.279 46 E C -2.928 173.783 176.600 0.184 0.000 1.003 46 E CA -1.909 54.574 56.400 0.138 0.000 0.801 46 E CB 1.713 31.493 29.700 0.133 0.000 1.313 46 E HN 0.192 nan 8.360 nan 0.000 0.459 47 P HA 0.058 nan 4.420 nan 0.000 0.272 47 P C -1.311 176.092 177.300 0.172 0.000 1.223 47 P CA -0.054 63.098 63.100 0.087 0.000 0.784 47 P CB 0.101 31.813 31.700 0.020 0.000 0.923 48 Y N -3.032 117.337 120.300 0.116 0.000 2.576 48 Y HA 0.758 5.308 4.550 0.000 0.000 0.346 48 Y C -0.499 175.453 175.900 0.087 0.000 1.018 48 Y CA -1.591 56.570 58.100 0.101 0.000 1.050 48 Y CB 0.535 39.085 38.460 0.150 0.000 1.280 48 Y HN 0.391 nan 8.280 nan 0.000 0.474 49 E N 0.365 120.749 120.200 0.307 0.000 2.437 49 E HA 0.524 4.875 4.350 0.000 0.000 0.238 49 E C 0.264 176.998 176.600 0.224 0.000 0.969 49 E CA -0.283 56.236 56.400 0.200 0.000 0.759 49 E CB 0.569 30.321 29.700 0.087 0.000 1.283 49 E HN 1.055 nan 8.360 nan 0.000 0.416 50 K N -0.279 120.296 120.400 0.291 0.000 2.217 50 K HA 0.322 4.642 4.320 0.000 0.000 0.202 50 K C 1.456 178.096 176.600 0.068 0.000 1.051 50 K CA 2.732 59.097 56.287 0.129 0.000 0.952 50 K CB -0.652 31.907 32.500 0.099 0.000 0.736 50 K HN 1.589 nan 8.250 nan 0.000 0.453 51 D N -4.501 115.944 120.400 0.076 0.000 1.939 51 D HA -0.062 4.578 4.640 0.000 0.000 0.264 51 D C 1.894 178.216 176.300 0.037 0.000 0.426 51 D CA 0.901 54.927 54.000 0.043 0.000 0.972 51 D CB -1.498 39.317 40.800 0.024 0.000 1.485 51 D HN 0.824 nan 8.370 nan 0.000 0.780 52 G N -0.350 108.472 108.800 0.037 0.000 2.719 52 G HA2 0.408 4.368 3.960 0.000 0.000 0.211 52 G HA3 0.408 4.368 3.960 0.000 0.000 0.211 52 G C 0.554 175.479 174.900 0.042 0.000 1.140 52 G CA 1.212 46.330 45.100 0.031 0.000 0.790 52 G HN 0.652 nan 8.290 nan 0.000 0.529 53 E N 0.296 120.537 120.200 0.069 0.000 2.166 53 E HA 0.558 4.909 4.350 0.000 0.000 0.275 53 E C -1.084 175.553 176.600 0.062 0.000 0.941 53 E CA -0.618 55.837 56.400 0.092 0.000 0.784 53 E CB 1.198 30.991 29.700 0.154 0.000 1.115 53 E HN -0.070 nan 8.360 nan 0.000 0.399 54 K N 1.768 122.148 120.400 -0.034 0.000 2.316 54 K HA 0.758 5.078 4.320 0.000 0.000 0.251 54 K C -0.698 175.713 176.600 -0.315 0.000 0.934 54 K CA -0.296 55.870 56.287 -0.202 0.000 0.802 54 K CB 2.036 34.477 32.500 -0.097 0.000 1.171 54 K HN 0.628 nan 8.250 nan 0.000 0.426 55 G N 1.148 109.544 108.800 -0.674 0.000 2.335 55 G HA2 0.177 4.137 3.960 0.000 0.000 0.291 55 G HA3 0.177 4.137 3.960 0.000 0.000 0.291 55 G C -1.961 172.671 174.900 -0.448 0.000 1.261 55 G CA -0.697 44.150 45.100 -0.422 0.000 0.871 55 G HN 0.444 nan 8.290 nan 0.000 0.491 56 Q N -0.670 119.151 119.800 0.035 0.000 2.282 56 Q HA 0.700 5.041 4.340 0.000 0.000 0.260 56 Q C -1.542 174.707 176.000 0.416 0.000 0.964 56 Q CA -0.822 55.099 55.803 0.198 0.000 0.880 56 Q CB 1.475 30.271 28.738 0.097 0.000 1.286 56 Q HN 0.715 nan 8.270 nan 0.000 0.445 57 Y N 1.973 122.407 120.300 0.224 0.000 2.409 57 Y HA 0.730 5.280 4.550 0.000 0.000 0.343 57 Y C -1.072 174.759 175.900 -0.114 0.000 0.973 57 Y CA -0.542 57.534 58.100 -0.041 0.000 1.064 57 Y CB 1.668 40.038 38.460 -0.151 0.000 1.207 57 Y HN 0.695 nan 8.280 nan 0.000 0.452 58 T N 2.145 116.139 114.554 -0.932 0.000 2.907 58 T HA 0.382 4.732 4.350 0.000 0.000 0.292 58 T C -1.729 172.352 174.700 -1.032 0.000 1.043 58 T CA -0.746 60.911 62.100 -0.738 0.000 1.003 58 T CB 1.477 70.117 68.868 -0.379 0.000 1.084 58 T HN 0.923 nan 8.240 nan 0.000 0.483 59 H N 0.845 119.506 119.070 -0.683 0.000 3.013 59 H HA 0.560 5.116 4.556 0.000 0.000 0.326 59 H C -0.965 174.186 175.328 -0.295 0.000 0.973 59 H CA -0.846 54.928 56.048 -0.457 0.000 1.369 59 H CB 0.934 30.541 29.762 -0.260 0.000 1.598 59 H HN 0.570 nan 8.280 nan 0.000 0.518 60 K N 4.356 124.723 120.400 -0.054 0.000 2.352 60 K HA 0.533 4.853 4.320 0.000 0.000 0.240 60 K C -0.953 175.448 176.600 -0.331 0.000 1.017 60 K CA -0.848 55.280 56.287 -0.265 0.000 0.851 60 K CB 2.477 34.716 32.500 -0.434 0.000 1.261 60 K HN 0.405 nan 8.250 nan 0.000 0.451 61 I N 1.939 122.232 120.570 -0.461 0.000 2.466 61 I HA 0.291 4.461 4.170 0.000 0.000 0.289 61 I C -1.171 174.598 176.117 -0.579 0.000 1.026 61 I CA -0.778 60.159 61.300 -0.606 0.000 1.078 61 I CB 1.276 38.891 38.000 -0.642 0.000 1.249 61 I HN 0.478 nan 8.210 nan 0.000 0.429 62 Y N 4.405 124.516 120.300 -0.315 0.000 2.326 62 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 62 Y C 0.269 175.998 175.900 -0.284 0.000 1.023 62 Y CA -0.740 57.237 58.100 -0.205 0.000 1.143 62 Y CB 0.887 39.286 38.460 -0.101 0.000 1.183 62 Y HN 0.418 nan 8.280 nan 0.000 0.485 63 H N 5.439 124.574 119.070 0.108 0.000 2.504 63 H HA 0.488 5.044 4.556 0.000 0.000 0.322 63 H C -1.044 174.301 175.328 0.028 0.000 1.055 63 H CA -0.529 55.539 56.048 0.034 0.000 1.231 63 H CB 1.305 31.072 29.762 0.008 0.000 1.417 63 H HN 0.610 nan 8.280 nan 0.000 0.472 64 L N 2.506 123.799 121.223 0.117 0.000 2.436 64 L HA 0.340 4.680 4.340 0.000 0.000 0.268 64 L C 0.392 177.279 176.870 0.029 0.000 0.974 64 L CA -0.331 54.540 54.840 0.052 0.000 0.826 64 L CB 2.559 44.626 42.059 0.013 0.000 1.291 64 L HN 0.478 nan 8.230 nan 0.000 0.406 65 Q N 0.558 120.363 119.800 0.010 0.000 1.749 65 Q HA 0.111 4.451 4.340 0.000 0.000 0.148 65 Q C 1.436 177.420 176.000 -0.028 0.000 0.429 65 Q CA 0.705 56.505 55.803 -0.005 0.000 0.698 65 Q CB 0.600 29.340 28.738 0.004 0.000 0.863 65 Q HN 0.716 nan 8.270 nan 0.000 0.272 66 S N -0.393 115.295 115.700 -0.020 0.000 2.528 66 S HA 0.125 4.595 4.470 0.000 0.000 0.219 66 S C 1.052 175.634 174.600 -0.030 0.000 0.985 66 S CA 0.291 58.474 58.200 -0.028 0.000 0.914 66 S CB 0.061 63.251 63.200 -0.018 0.000 0.776 66 S HN 0.231 nan 8.310 nan 0.000 0.526 67 K N 1.486 121.872 120.400 -0.024 0.000 2.487 67 K HA 0.183 4.503 4.320 0.000 0.000 0.192 67 K C 0.377 176.963 176.600 -0.024 0.000 1.027 67 K CA 0.244 56.518 56.287 -0.021 0.000 1.054 67 K CB 0.397 32.886 32.500 -0.018 0.000 0.824 67 K HN 0.546 nan 8.250 nan 0.000 0.510 68 V N -2.210 117.673 119.914 -0.053 0.000 2.960 68 V HA 0.549 4.669 4.120 0.000 0.000 0.315 68 V C -2.929 173.048 176.094 -0.196 0.000 1.087 68 V CA -3.257 58.990 62.300 -0.087 0.000 0.982 68 V CB 1.859 33.613 31.823 -0.115 0.000 1.039 68 V HN -0.192 nan 8.190 nan 0.000 0.437 69 P HA 0.266 nan 4.420 nan 0.000 0.272 69 P C 1.056 178.097 177.300 -0.432 0.000 1.223 69 P CA 0.145 63.007 63.100 -0.396 0.000 0.784 69 P CB 0.547 31.850 31.700 -0.661 0.000 0.923 70 T N 1.718 116.144 114.554 -0.214 0.000 2.635 70 T HA -0.272 4.078 4.350 0.000 0.000 0.265 70 T C 1.302 175.902 174.700 -0.167 0.000 1.058 70 T CA 2.449 64.470 62.100 -0.131 0.000 1.162 70 T CB -1.128 67.726 68.868 -0.024 0.000 0.859 70 T HN 0.620 nan 8.240 nan 0.000 0.449 71 F N 0.763 120.597 119.950 -0.193 0.000 2.451 71 F HA 0.126 4.653 4.527 0.000 0.000 0.299 71 F C 1.886 177.511 175.800 -0.292 0.000 1.101 71 F CA 0.040 57.906 58.000 -0.222 0.000 1.436 71 F CB -0.887 37.973 39.000 -0.233 0.000 1.074 71 F HN 0.000 nan 8.300 nan 0.000 0.553 72 V N 0.408 119.776 119.914 -0.911 0.000 2.374 72 V HA -0.013 4.107 4.120 0.000 0.000 0.241 72 V C 1.913 177.793 176.094 -0.358 0.000 1.034 72 V CA 0.584 62.484 62.300 -0.666 0.000 1.037 72 V CB -0.680 30.692 31.823 -0.752 0.000 0.682 72 V HN 0.142 nan 8.190 nan 0.000 0.463 76 A N -0.220 122.633 122.820 0.055 0.000 2.422 76 A HA 0.810 5.130 4.320 0.000 0.000 0.302 76 A C -1.921 175.686 177.584 0.038 0.000 1.041 76 A CA -0.772 51.305 52.037 0.067 0.000 0.708 76 A CB 1.324 20.364 19.000 0.067 0.000 1.257 76 A HN -0.048 nan 8.150 nan 0.000 0.414 77 P HA -0.000 nan 4.420 nan 0.000 0.217 77 P C 1.274 178.580 177.300 0.011 0.000 1.150 77 P CA 2.013 65.123 63.100 0.016 0.000 0.832 77 P CB 0.158 31.858 31.700 0.001 0.000 0.787 78 E N -0.098 120.109 120.200 0.012 0.000 2.478 78 E HA 0.156 4.506 4.350 0.000 0.000 0.198 78 E C 1.509 178.121 176.600 0.019 0.000 1.046 78 E CA 0.868 57.280 56.400 0.019 0.000 0.870 78 E CB -1.658 28.062 29.700 0.033 0.000 0.818 78 E HN 0.349 nan 8.360 nan 0.000 0.527 79 G N -1.520 107.288 108.800 0.014 0.000 2.176 79 G HA2 0.185 4.145 3.960 0.000 0.000 0.252 79 G HA3 0.185 4.145 3.960 0.000 0.000 0.252 79 G C 0.349 175.250 174.900 0.001 0.000 1.024 79 G CA 0.680 45.780 45.100 -0.000 0.000 0.755 79 G HN 1.735 nan 8.290 nan 0.000 0.507 80 A N -0.850 121.984 122.820 0.023 0.000 2.589 80 A HA 0.849 5.169 4.320 0.000 0.000 0.296 80 A C -0.876 176.751 177.584 0.071 0.000 1.062 80 A CA -0.564 51.497 52.037 0.041 0.000 0.686 80 A CB 1.469 20.503 19.000 0.057 0.000 1.282 80 A HN 0.889 nan 8.150 nan 0.000 0.404 81 L N 1.560 122.822 121.223 0.064 0.000 2.408 81 L HA 0.502 4.842 4.340 0.000 0.000 0.268 81 L C -1.198 175.695 176.870 0.039 0.000 0.986 81 L CA -0.921 53.952 54.840 0.055 0.000 0.820 81 L CB 2.593 44.650 42.059 -0.002 0.000 1.303 81 L HN 0.783 nan 8.230 nan 0.000 0.411 82 N N 3.479 122.177 118.700 -0.004 0.000 2.372 82 N HA 0.640 5.380 4.740 0.000 0.000 0.285 82 N C -1.030 174.403 175.510 -0.129 0.000 1.008 82 N CA -0.426 52.530 53.050 -0.157 0.000 0.880 82 N CB 2.028 40.373 38.487 -0.237 0.000 1.239 82 N HN 0.463 nan 8.380 nan 0.000 0.484 83 I N -1.824 118.675 120.570 -0.118 0.000 2.474 83 I HA 0.515 4.685 4.170 0.000 0.000 0.294 83 I C -0.560 175.501 176.117 -0.093 0.000 1.005 83 I CA -0.794 60.521 61.300 0.026 0.000 1.113 83 I CB 1.744 39.864 38.000 0.200 0.000 1.289 83 I HN 0.273 nan 8.210 nan 0.000 0.436 84 H N 4.558 123.642 119.070 0.023 0.000 2.527 84 H HA 0.346 4.902 4.556 0.000 0.000 0.321 84 H C -0.981 174.307 175.328 -0.066 0.000 1.087 84 H CA -0.168 55.862 56.048 -0.030 0.000 1.337 84 H CB 2.065 31.836 29.762 0.014 0.000 1.440 84 H HN 0.688 nan 8.280 nan 0.000 0.490 85 E N 3.859 124.022 120.200 -0.062 0.000 2.182 85 E HA 0.213 4.563 4.350 0.000 0.000 0.258 85 E C -1.133 175.334 176.600 -0.222 0.000 0.879 85 E CA -0.734 55.593 56.400 -0.122 0.000 0.754 85 E CB 0.802 30.398 29.700 -0.173 0.000 1.162 85 E HN 0.484 nan 8.360 nan 0.000 0.419 86 K N 2.302 122.538 120.400 -0.273 0.000 2.235 86 K HA 0.611 4.931 4.320 0.000 0.000 0.266 86 K C -1.047 175.216 176.600 -0.561 0.000 0.980 86 K CA -0.440 55.535 56.287 -0.521 0.000 0.849 86 K CB 1.908 34.148 32.500 -0.433 0.000 1.098 86 K HN 0.465 nan 8.250 nan 0.000 0.445 87 A N 3.242 125.587 122.820 -0.791 0.000 2.414 87 A HA 0.546 4.866 4.320 0.000 0.000 0.306 87 A C -1.596 175.585 177.584 -0.670 0.000 1.054 87 A CA -0.719 51.005 52.037 -0.521 0.000 0.724 87 A CB 0.920 19.760 19.000 -0.266 0.000 1.267 87 A HN 0.713 nan 8.150 nan 0.000 0.418 88 W N 3.292 124.630 121.300 0.063 0.000 2.322 88 W HA 0.234 4.894 4.660 0.000 0.000 0.321 88 W C -0.051 176.593 176.519 0.207 0.000 0.991 88 W CA -0.832 56.606 57.345 0.154 0.000 1.448 88 W CB 1.178 30.648 29.460 0.016 0.000 1.239 88 W HN 0.749 nan 8.180 nan 0.000 0.399 89 N N 2.735 121.659 118.700 0.373 0.000 2.469 89 N HA 0.275 5.015 4.740 0.000 0.000 0.239 89 N C -0.352 175.346 175.510 0.312 0.000 1.053 89 N CA 0.165 53.377 53.050 0.270 0.000 0.937 89 N CB 1.159 39.745 38.487 0.165 0.000 1.163 89 N HN 0.299 nan 8.380 nan 0.000 0.509 90 A N 4.981 127.981 122.820 0.299 0.000 3.290 90 A HA 0.098 4.419 4.320 0.000 0.000 0.297 90 A C -0.197 177.509 177.584 0.204 0.000 1.285 90 A CA -0.661 51.523 52.037 0.246 0.000 1.060 90 A CB -0.561 18.613 19.000 0.290 0.000 1.114 90 A HN 0.738 nan 8.150 nan 0.000 0.601 91 Y N 1.904 122.249 120.300 0.075 0.000 2.969 91 Y HA 0.072 4.622 4.550 0.000 0.000 0.339 91 Y C -1.059 174.895 175.900 0.090 0.000 1.272 91 Y CA -0.292 57.840 58.100 0.053 0.000 1.577 91 Y CB 0.803 39.268 38.460 0.008 0.000 1.234 91 Y HN 0.455 nan 8.280 nan 0.000 0.590 92 P HA 0.003 nan 4.420 nan 0.000 0.255 92 P C -1.393 175.741 177.300 -0.277 0.000 1.357 92 P CA 0.683 63.388 63.100 -0.658 0.000 0.839 92 P CB -0.287 31.281 31.700 -0.220 0.000 1.356 93 Y N -0.075 119.970 120.300 -0.424 0.000 2.425 93 Y HA 0.555 5.105 4.550 0.000 0.000 0.344 93 Y C -1.177 174.575 175.900 -0.248 0.000 0.969 93 Y CA -1.121 56.571 58.100 -0.680 0.000 1.052 93 Y CB 1.427 39.105 38.460 -1.303 0.000 1.215 93 Y HN -0.102 nan 8.280 nan 0.000 0.451 94 C N 7.110 125.855 119.300 -0.924 0.000 2.698 94 C HA 0.768 5.228 4.460 0.000 0.000 0.309 94 C C -1.286 173.307 174.990 -0.662 0.000 1.186 94 C CA -0.686 58.051 59.018 -0.469 0.000 1.474 94 C CB 1.187 28.869 27.740 -0.097 0.000 2.020 94 C HN 1.031 nan 8.230 nan 0.000 0.474 95 R N 3.300 123.683 120.500 -0.196 0.000 2.502 95 R HA 0.655 4.995 4.340 0.000 0.000 0.300 95 R C -1.388 175.002 176.300 0.150 0.000 0.984 95 R CA 0.005 56.092 56.100 -0.021 0.000 0.882 95 R CB 1.572 31.962 30.300 0.149 0.000 1.180 95 R HN 0.784 nan 8.270 nan 0.000 0.444 96 T N 3.687 118.287 114.554 0.078 0.000 2.841 96 T HA 0.406 4.756 4.350 0.000 0.000 0.285 96 T C -1.085 173.659 174.700 0.072 0.000 0.991 96 T CA -0.546 61.588 62.100 0.058 0.000 0.966 96 T CB 1.710 70.584 68.868 0.010 0.000 0.962 96 T HN 0.302 nan 8.240 nan 0.000 0.438 97 V N 4.711 124.668 119.914 0.072 0.000 2.443 97 V HA 0.503 4.623 4.120 0.000 0.000 0.293 97 V C -0.453 175.650 176.094 0.015 0.000 1.021 97 V CA -0.776 61.560 62.300 0.059 0.000 0.848 97 V CB 1.308 33.209 31.823 0.131 0.000 0.998 97 V HN 0.817 nan 8.190 nan 0.000 0.424 98 I N 5.082 125.647 120.570 -0.008 0.000 2.354 98 I HA 0.646 4.816 4.170 0.000 0.000 0.292 98 I C 0.475 176.581 176.117 -0.019 0.000 0.989 98 I CA 0.073 61.392 61.300 0.031 0.000 1.188 98 I CB 2.040 40.100 38.000 0.100 0.000 1.342 98 I HN 0.800 nan 8.210 nan 0.000 0.457 99 T N 1.885 116.520 114.554 0.135 0.000 2.887 99 T HA 0.445 4.795 4.350 0.000 0.000 0.292 99 T C -0.808 174.146 174.700 0.424 0.000 1.087 99 T CA -0.966 61.255 62.100 0.203 0.000 1.009 99 T CB 2.163 71.097 68.868 0.109 0.000 1.203 99 T HN 0.520 nan 8.240 nan 0.000 0.518 100 N N 0.038 119.025 118.700 0.480 0.000 2.461 100 N HA 0.165 4.905 4.740 0.000 0.000 0.284 100 N C 0.497 176.113 175.510 0.178 0.000 1.049 100 N CA -0.304 52.931 53.050 0.310 0.000 0.889 100 N CB 2.120 40.757 38.487 0.250 0.000 1.365 100 N HN 0.785 nan 8.380 nan 0.000 0.499 101 E N 1.737 121.964 120.200 0.044 0.000 2.108 101 E HA -0.211 4.139 4.350 0.000 0.000 0.203 101 E C 0.056 176.699 176.600 0.071 0.000 1.022 101 E CA 1.813 58.193 56.400 -0.033 0.000 0.823 101 E CB -0.087 29.487 29.700 -0.210 0.000 0.744 101 E HN 0.546 nan 8.360 nan 0.000 0.456 105 E N 1.137 121.383 120.200 0.078 0.000 2.887 105 E HA 0.202 4.552 4.350 0.000 0.000 0.206 105 E C -0.595 176.050 176.600 0.075 0.000 0.983 105 E CA -0.150 56.291 56.400 0.069 0.000 1.141 105 E CB 0.906 30.632 29.700 0.044 0.000 1.061 105 E HN 0.478 nan 8.360 nan 0.000 0.468 106 D N 0.276 120.735 120.400 0.097 0.000 2.349 106 D HA 0.011 4.651 4.640 0.000 0.000 0.215 106 D C -0.270 176.130 176.300 0.166 0.000 1.016 106 D CA 0.469 54.521 54.000 0.086 0.000 0.870 106 D CB 0.349 41.166 40.800 0.028 0.000 0.917 106 D HN 0.123 nan 8.370 nan 0.000 0.524 107 F N 1.602 121.589 119.950 0.062 0.000 2.529 107 F HA 0.498 5.025 4.527 0.000 0.000 0.320 107 F C -1.702 174.181 175.800 0.140 0.000 1.118 107 F CA -1.278 56.807 58.000 0.141 0.000 0.915 107 F CB 1.577 40.699 39.000 0.203 0.000 1.161 107 F HN -0.277 nan 8.300 nan 0.000 0.445 108 L N 7.437 128.212 121.223 -0.748 0.000 2.565 108 L HA 0.649 4.989 4.340 0.000 0.000 0.261 108 L C -2.137 174.395 176.870 -0.564 0.000 0.932 108 L CA -0.517 53.931 54.840 -0.652 0.000 0.878 108 L CB 1.847 43.773 42.059 -0.221 0.000 1.333 108 L HN 0.585 nan 8.230 nan 0.000 0.409 109 I N 4.503 124.779 120.570 -0.491 0.000 2.418 109 I HA 0.542 4.712 4.170 0.000 0.000 0.287 109 I C -0.568 175.485 176.117 -0.107 0.000 1.008 109 I CA -0.318 60.853 61.300 -0.215 0.000 1.104 109 I CB 1.711 39.638 38.000 -0.123 0.000 1.264 109 I HN 0.603 nan 8.210 nan 0.000 0.438 110 K N 6.955 127.328 120.400 -0.045 0.000 2.397 110 K HA 0.731 5.051 4.320 0.000 0.000 0.253 110 K C -1.611 175.013 176.600 0.040 0.000 0.932 110 K CA -0.575 55.716 56.287 0.005 0.000 0.795 110 K CB 1.534 34.042 32.500 0.013 0.000 1.159 110 K HN 0.470 nan 8.250 nan 0.000 0.424 111 I N 3.099 123.697 120.570 0.047 0.000 2.406 111 I HA 0.274 4.444 4.170 0.000 0.000 0.290 111 I C -0.752 175.360 176.117 -0.008 0.000 0.999 111 I CA -0.324 61.012 61.300 0.060 0.000 1.124 111 I CB 1.981 40.036 38.000 0.091 0.000 1.289 111 I HN 0.551 nan 8.210 nan 0.000 0.441 112 E N 4.526 124.702 120.200 -0.039 0.000 2.191 112 E HA 0.589 4.939 4.350 0.000 0.000 0.263 112 E C -1.152 175.431 176.600 -0.028 0.000 0.881 112 E CA -0.644 55.694 56.400 -0.104 0.000 0.757 112 E CB 1.909 31.578 29.700 -0.051 0.000 1.147 112 E HN 0.506 nan 8.360 nan 0.000 0.414 113 T N 1.840 116.275 114.554 -0.199 0.000 2.861 113 T HA 0.417 4.767 4.350 0.000 0.000 0.287 113 T C -1.144 173.335 174.700 -0.368 0.000 1.003 113 T CA -0.717 61.282 62.100 -0.169 0.000 0.977 113 T CB 0.880 69.556 68.868 -0.321 0.000 0.996 113 T HN 0.345 nan 8.240 nan 0.000 0.448 114 W N 2.096 123.285 121.300 -0.186 0.000 2.538 114 W HA 0.431 5.091 4.660 0.000 0.000 0.322 114 W C -0.458 175.866 176.519 -0.326 0.000 1.028 114 W CA -0.687 56.549 57.345 -0.181 0.000 1.228 114 W CB 1.044 30.318 29.460 -0.311 0.000 1.356 114 W HN 0.714 nan 8.180 nan 0.000 0.452 115 H N 3.075 122.208 119.070 0.105 0.000 2.552 115 H HA 0.420 4.976 4.556 0.000 0.000 0.311 115 H C -0.128 175.264 175.328 0.107 0.000 1.071 115 H CA -0.508 55.542 56.048 0.004 0.000 1.307 115 H CB 0.897 30.493 29.762 -0.275 0.000 1.416 115 H HN -0.002 nan 8.280 nan 0.000 0.464 116 K N 3.689 124.231 120.400 0.237 0.000 2.426 116 K HA 0.262 4.582 4.320 0.000 0.000 0.251 116 K C -2.627 174.090 176.600 0.195 0.000 0.941 116 K CA -2.078 54.317 56.287 0.180 0.000 0.808 116 K CB 2.347 34.906 32.500 0.099 0.000 1.265 116 K HN 0.345 nan 8.250 nan 0.000 0.432 117 P HA 0.032 nan 4.420 nan 0.000 0.237 117 P C -1.129 176.285 177.300 0.190 0.000 1.723 117 P CA 0.198 63.371 63.100 0.123 0.000 0.882 117 P CB -0.259 31.475 31.700 0.057 0.000 1.810 118 D N -0.814 119.757 120.400 0.285 0.000 2.846 118 D HA 0.282 4.922 4.640 0.000 0.000 0.273 118 D C -0.255 176.232 176.300 0.312 0.000 1.145 118 D CA -0.824 53.380 54.000 0.340 0.000 1.091 118 D CB 0.441 41.376 40.800 0.225 0.000 1.364 118 D HN -0.142 nan 8.370 nan 0.000 0.613 119 L N -0.198 121.119 121.223 0.157 0.000 3.030 119 L HA 0.552 4.892 4.340 0.000 0.000 0.252 119 L C 1.047 177.965 176.870 0.081 0.000 1.316 119 L CA -0.245 54.619 54.840 0.040 0.000 0.975 119 L CB 0.459 42.437 42.059 -0.135 0.000 1.357 119 L HN 0.866 nan 8.230 nan 0.000 0.534 120 G N -0.059 108.811 108.800 0.117 0.000 2.180 120 G HA2 -0.386 3.574 3.960 0.000 0.000 0.263 120 G HA3 -0.386 3.574 3.960 0.000 0.000 0.263 120 G C 0.880 175.938 174.900 0.262 0.000 0.989 120 G CA 0.945 46.069 45.100 0.040 0.000 0.692 120 G HN 0.507 nan 8.290 nan 0.000 0.526 121 T N -1.997 112.707 114.554 0.249 0.000 3.160 121 T HA 0.255 4.605 4.350 0.000 0.000 0.257 121 T C 0.873 175.709 174.700 0.227 0.000 1.147 121 T CA 0.903 63.123 62.100 0.200 0.000 1.064 121 T CB 0.183 69.114 68.868 0.104 0.000 0.949 121 T HN 0.570 nan 8.240 nan 0.000 0.526 122 Q N 2.068 122.074 119.800 0.342 0.000 2.390 122 Q HA 0.228 4.568 4.340 0.000 0.000 0.249 122 Q C -0.595 175.511 176.000 0.176 0.000 0.996 122 Q CA -0.520 55.367 55.803 0.139 0.000 0.899 122 Q CB 0.801 29.464 28.738 -0.124 0.000 1.216 122 Q HN 0.325 nan 8.270 nan 0.000 0.465 123 E N 2.146 122.418 120.200 0.121 0.000 2.360 123 E HA -0.035 4.315 4.350 0.000 0.000 0.269 123 E C 0.355 176.819 176.600 -0.227 0.000 1.022 123 E CA -0.079 56.414 56.400 0.154 0.000 0.887 123 E CB 0.343 30.197 29.700 0.257 0.000 0.990 123 E HN 0.504 nan 8.360 nan 0.000 0.426 124 N N 1.416 119.723 118.700 -0.656 0.000 2.735 124 N HA -0.218 4.522 4.740 0.000 0.000 0.248 124 N C 0.655 175.801 175.510 -0.606 0.000 1.083 124 N CA 0.848 53.184 53.050 -1.191 0.000 0.703 124 N CB -1.281 36.299 38.487 -1.512 0.000 1.005 124 N HN 0.339 nan 8.380 nan 0.000 0.550 125 V N -3.358 116.261 119.914 -0.491 0.000 2.527 125 V HA -0.240 3.880 4.120 0.000 0.000 0.255 125 V C 1.721 177.486 176.094 -0.547 0.000 1.081 125 V CA 2.304 64.235 62.300 -0.615 0.000 1.092 125 V CB -0.778 30.495 31.823 -0.918 0.000 0.673 125 V HN 0.544 nan 8.190 nan 0.000 0.470 126 H N 0.379 119.307 119.070 -0.237 0.000 2.539 126 H HA 0.336 4.892 4.556 0.000 0.000 0.269 126 H C 0.803 176.082 175.328 -0.082 0.000 0.980 126 H CA -0.034 56.008 56.048 -0.010 0.000 1.152 126 H CB -0.030 29.809 29.762 0.127 0.000 1.407 126 H HN 0.450 nan 8.280 nan 0.000 0.564 127 K N 0.437 120.751 120.400 -0.144 0.000 3.071 127 K HA -0.189 4.131 4.320 0.000 0.000 0.265 127 K C -0.682 175.875 176.600 -0.072 0.000 1.060 127 K CA 0.115 56.311 56.287 -0.152 0.000 0.767 127 K CB -1.802 30.622 32.500 -0.126 0.000 1.241 127 K HN 0.376 nan 8.250 nan 0.000 0.486 128 L N 1.249 122.432 121.223 -0.067 0.000 2.467 128 L HA 0.100 4.440 4.340 0.000 0.000 0.270 128 L C 1.482 178.373 176.870 0.036 0.000 1.205 128 L CA 0.424 55.289 54.840 0.042 0.000 0.828 128 L CB 0.163 42.318 42.059 0.161 0.000 1.101 128 L HN 0.393 nan 8.230 nan 0.000 0.479 129 E N 3.211 123.453 120.200 0.070 0.000 2.415 129 E HA 0.058 4.408 4.350 0.000 0.000 0.262 129 E C -1.971 174.697 176.600 0.114 0.000 1.038 129 E CA -1.204 55.235 56.400 0.066 0.000 0.921 129 E CB -0.436 29.299 29.700 0.059 0.000 0.950 129 E HN 0.524 nan 8.360 nan 0.000 0.438 130 P HA -0.097 nan 4.420 nan 0.000 0.218 130 P C 1.596 178.962 177.300 0.110 0.000 1.148 130 P CA 2.190 65.368 63.100 0.130 0.000 0.822 130 P CB 0.267 32.013 31.700 0.077 0.000 0.784 131 E N 0.084 120.326 120.200 0.070 0.000 2.028 131 E HA -0.138 4.212 4.350 0.000 0.000 0.191 131 E C 2.169 178.773 176.600 0.007 0.000 0.988 131 E CA 1.566 57.980 56.400 0.024 0.000 0.799 131 E CB -1.647 28.088 29.700 0.059 0.000 0.755 131 E HN 0.246 nan 8.360 nan 0.000 0.447 132 A N -0.040 122.846 122.820 0.110 0.000 1.883 132 A HA -0.151 4.169 4.320 0.000 0.000 0.217 132 A C 2.237 179.916 177.584 0.157 0.000 1.186 132 A CA 1.722 53.856 52.037 0.163 0.000 0.624 132 A CB -1.091 18.013 19.000 0.175 0.000 0.822 132 A HN 0.794 nan 8.150 nan 0.000 0.444 133 W N 1.046 122.339 121.300 -0.010 0.000 2.325 133 W HA -0.328 4.332 4.660 0.000 0.000 0.299 133 W C 2.416 178.893 176.519 -0.071 0.000 1.215 133 W CA 2.866 60.200 57.345 -0.019 0.000 1.244 133 W CB -0.041 29.414 29.460 -0.009 0.000 1.140 133 W HN 0.421 nan 8.180 nan 0.000 0.523 134 K N 0.096 120.355 120.400 -0.235 0.000 2.286 134 K HA -0.224 4.096 4.320 0.000 0.000 0.203 134 K C 1.246 177.518 176.600 -0.547 0.000 1.045 134 K CA 1.887 57.905 56.287 -0.449 0.000 0.935 134 K CB -1.290 30.935 32.500 -0.457 0.000 0.737 134 K HN 0.493 nan 8.250 nan 0.000 0.460 135 H N -1.083 117.887 119.070 -0.168 0.000 2.507 135 H HA 0.306 4.862 4.556 0.000 0.000 0.294 135 H C -0.711 174.494 175.328 -0.205 0.000 1.064 135 H CA -0.386 55.573 56.048 -0.149 0.000 1.138 135 H CB -0.087 29.636 29.762 -0.065 0.000 1.515 135 H HN 0.126 nan 8.280 nan 0.000 0.547 136 V N 1.666 121.397 119.914 -0.306 0.000 2.370 136 V HA 0.081 4.201 4.120 0.000 0.000 0.283 136 V C 0.469 176.329 176.094 -0.391 0.000 1.023 136 V CA -0.735 61.366 62.300 -0.332 0.000 0.857 136 V CB 2.501 34.068 31.823 -0.427 0.000 0.985 136 V HN 0.300 nan 8.190 nan 0.000 0.443 137 E N 3.855 123.884 120.200 -0.285 0.000 2.229 137 E HA 0.563 4.913 4.350 0.000 0.000 0.283 137 E C -0.303 176.125 176.600 -0.288 0.000 1.030 137 E CA -0.541 55.697 56.400 -0.270 0.000 0.836 137 E CB 1.321 30.876 29.700 -0.241 0.000 1.068 137 E HN 0.794 nan 8.360 nan 0.000 0.401 138 A N 4.453 127.136 122.820 -0.228 0.000 2.260 138 A HA 0.424 4.744 4.320 0.000 0.000 0.308 138 A C -0.687 176.783 177.584 -0.190 0.000 1.254 138 A CA -0.607 51.311 52.037 -0.198 0.000 0.874 138 A CB 0.775 19.727 19.000 -0.080 0.000 1.153 138 A HN 0.405 nan 8.150 nan 0.000 0.527 139 V N 3.480 123.212 119.914 -0.304 0.000 2.448 139 V HA 0.273 4.393 4.120 0.000 0.000 0.295 139 V C -1.003 174.974 176.094 -0.194 0.000 1.025 139 V CA -0.491 61.701 62.300 -0.180 0.000 0.859 139 V CB 0.848 32.539 31.823 -0.220 0.000 0.988 139 V HN 0.759 nan 8.190 nan 0.000 0.431 140 Y N 4.486 124.798 120.300 0.020 0.000 2.350 140 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 140 Y C 0.475 176.428 175.900 0.087 0.000 1.006 140 Y CA -0.325 57.800 58.100 0.041 0.000 1.166 140 Y CB 1.091 39.561 38.460 0.018 0.000 1.168 140 Y HN 0.462 nan 8.280 nan 0.000 0.502 141 I N 4.110 124.801 120.570 0.201 0.000 2.312 141 I HA 0.124 4.294 4.170 0.000 0.000 0.290 141 I C -0.435 175.793 176.117 0.185 0.000 1.008 141 I CA -0.475 60.937 61.300 0.186 0.000 1.226 141 I CB 0.952 39.057 38.000 0.175 0.000 1.371 141 I HN 0.554 nan 8.210 nan 0.000 0.468 142 D N 7.506 128.009 120.400 0.171 0.000 2.373 142 D HA 0.214 4.855 4.640 0.000 0.000 0.227 142 D C 0.927 177.264 176.300 0.062 0.000 1.091 142 D CA -0.526 53.584 54.000 0.182 0.000 0.840 142 D CB 1.354 42.282 40.800 0.212 0.000 1.060 142 D HN 0.560 nan 8.370 nan 0.000 0.502 143 I N 1.152 121.692 120.570 -0.050 0.000 3.334 143 I HA 0.091 4.261 4.170 0.000 0.000 0.282 143 I C 1.392 177.352 176.117 -0.261 0.000 1.313 143 I CA 0.332 61.534 61.300 -0.163 0.000 1.396 143 I CB 0.090 37.956 38.000 -0.224 0.000 1.054 143 I HN 0.217 nan 8.210 nan 0.000 0.495 144 A N 0.547 123.197 122.820 -0.283 0.000 1.973 144 A HA 0.010 4.330 4.320 0.000 0.000 0.210 144 A C 1.063 178.614 177.584 -0.054 0.000 1.200 144 A CA 0.237 52.125 52.037 -0.248 0.000 0.707 144 A CB -0.231 18.576 19.000 -0.321 0.000 0.862 144 A HN 0.438 nan 8.150 nan 0.000 0.461 145 D N 0.390 120.796 120.400 0.010 0.000 2.382 145 D HA 0.061 4.701 4.640 0.000 0.000 0.259 145 D C 1.111 177.443 176.300 0.055 0.000 1.224 145 D CA -0.032 53.999 54.000 0.052 0.000 0.894 145 D CB 0.742 41.587 40.800 0.076 0.000 1.127 145 D HN 0.361 nan 8.370 nan 0.000 0.487 146 R N 2.368 122.906 120.500 0.063 0.000 2.193 146 R HA -0.094 4.246 4.340 0.000 0.000 0.213 146 R C 1.827 178.168 176.300 0.069 0.000 1.055 146 R CA 1.349 57.505 56.100 0.093 0.000 0.995 146 R CB -0.171 30.189 30.300 0.101 0.000 0.893 146 R HN 0.364 nan 8.270 nan 0.000 0.459 147 S N -0.034 115.695 115.700 0.048 0.000 2.465 147 S HA -0.167 4.303 4.470 0.000 0.000 0.241 147 S C 1.503 176.132 174.600 0.048 0.000 1.000 147 S CA 1.096 59.319 58.200 0.039 0.000 0.964 147 S CB -0.153 63.067 63.200 0.033 0.000 0.763 147 S HN 0.609 nan 8.310 nan 0.000 0.512 148 Q N 0.308 120.144 119.800 0.059 0.000 2.392 148 Q HA 0.250 4.590 4.340 0.000 0.000 0.203 148 Q C -0.287 175.748 176.000 0.058 0.000 0.917 148 Q CA 0.027 55.867 55.803 0.060 0.000 0.939 148 Q CB 0.524 29.304 28.738 0.070 0.000 1.063 148 Q HN 0.449 nan 8.270 nan 0.000 0.516 149 V N 1.491 121.448 119.914 0.072 0.000 2.567 149 V HA 0.136 4.257 4.120 0.000 0.000 0.289 149 V C 0.370 176.506 176.094 0.070 0.000 1.049 149 V CA -0.540 61.806 62.300 0.077 0.000 0.969 149 V CB 1.620 33.524 31.823 0.135 0.000 0.995 149 V HN 0.262 nan 8.190 nan 0.000 0.471 150 L N 2.957 124.211 121.223 0.051 0.000 2.410 150 L HA 0.083 4.423 4.340 0.000 0.000 0.273 150 L C 1.865 178.778 176.870 0.072 0.000 1.152 150 L CA 0.578 55.446 54.840 0.047 0.000 0.855 150 L CB 1.489 43.565 42.059 0.027 0.000 1.129 150 L HN 1.016 nan 8.230 nan 0.000 0.463 151 S N 3.545 119.281 115.700 0.060 0.000 2.368 151 S HA -0.251 4.220 4.470 0.000 0.000 0.226 151 S C 1.852 176.502 174.600 0.084 0.000 1.044 151 S CA 1.816 60.056 58.200 0.067 0.000 1.062 151 S CB -0.025 63.193 63.200 0.030 0.000 0.931 151 S HN 0.682 nan 8.310 nan 0.000 0.440 152 K N -0.015 120.420 120.400 0.057 0.000 2.173 152 K HA -0.167 4.153 4.320 0.000 0.000 0.207 152 K C 1.320 177.954 176.600 0.057 0.000 1.046 152 K CA 1.849 58.166 56.287 0.049 0.000 0.929 152 K CB -0.290 32.230 32.500 0.033 0.000 0.720 152 K HN 0.496 nan 8.250 nan 0.000 0.453 153 D N -1.084 119.352 120.400 0.059 0.000 2.333 153 D HA -0.073 4.567 4.640 0.000 0.000 0.208 153 D C 0.247 176.567 176.300 0.034 0.000 0.984 153 D CA 0.172 54.191 54.000 0.033 0.000 0.873 153 D CB -0.108 40.700 40.800 0.014 0.000 0.935 153 D HN 0.142 nan 8.370 nan 0.000 0.521 154 Y N 2.345 122.641 120.300 -0.007 0.000 2.712 154 Y HA 0.001 4.551 4.550 0.000 0.000 0.333 154 Y C 0.012 175.910 175.900 -0.005 0.000 1.225 154 Y CA 0.304 58.400 58.100 -0.007 0.000 1.499 154 Y CB 0.294 38.753 38.460 -0.002 0.000 1.288 154 Y HN -0.292 nan 8.280 nan 0.000 0.575 155 K N 4.758 124.656 120.400 -0.837 0.000 2.553 155 K HA 0.537 4.857 4.320 0.000 0.000 0.250 155 K C 0.065 176.287 176.600 -0.630 0.000 0.953 155 K CA -0.298 55.724 56.287 -0.441 0.000 0.800 155 K CB 1.791 34.174 32.500 -0.195 0.000 1.243 155 K HN 0.598 nan 8.250 nan 0.000 0.435 156 A N 2.316 125.076 122.820 -0.099 0.000 1.978 156 A HA -0.214 4.106 4.320 0.000 0.000 0.220 156 A C 1.833 179.404 177.584 -0.021 0.000 1.170 156 A CA 1.861 53.937 52.037 0.065 0.000 0.636 156 A CB -0.426 18.703 19.000 0.215 0.000 0.810 156 A HN 0.893 nan 8.150 nan 0.000 0.448 157 E N 0.284 120.461 120.200 -0.038 0.000 2.427 157 E HA -0.119 4.231 4.350 0.000 0.000 0.196 157 E C 0.708 177.237 176.600 -0.118 0.000 1.028 157 E CA 1.143 57.531 56.400 -0.020 0.000 0.864 157 E CB -0.223 29.489 29.700 0.021 0.000 0.813 157 E HN 0.727 nan 8.360 nan 0.000 0.514 158 E N 0.724 120.791 120.200 -0.221 0.000 2.499 158 E HA 0.056 4.406 4.350 0.000 0.000 0.199 158 E C -0.699 175.724 176.600 -0.294 0.000 1.016 158 E CA -0.216 55.995 56.400 -0.315 0.000 0.933 158 E CB 0.392 29.890 29.700 -0.337 0.000 1.050 158 E HN 0.055 nan 8.360 nan 0.000 0.462 159 D N 0.533 120.807 120.400 -0.210 0.000 2.373 159 D HA 0.109 4.749 4.640 0.000 0.000 0.227 159 D C -1.936 174.389 176.300 0.043 0.000 1.091 159 D CA -2.560 51.377 54.000 -0.107 0.000 0.840 159 D CB 1.596 42.376 40.800 -0.034 0.000 1.060 159 D HN -0.137 nan 8.370 nan 0.000 0.502 160 P HA -0.006 nan 4.420 nan 0.000 0.221 160 P C 0.839 178.219 177.300 0.132 0.000 1.150 160 P CA 0.634 63.840 63.100 0.177 0.000 0.800 160 P CB 0.246 31.830 31.700 -0.194 0.000 0.787 161 A N -0.081 122.767 122.820 0.047 0.000 2.216 161 A HA -0.105 4.216 4.320 0.000 0.000 0.214 161 A C 1.619 179.271 177.584 0.113 0.000 1.160 161 A CA 1.212 53.284 52.037 0.059 0.000 0.725 161 A CB -0.671 18.361 19.000 0.053 0.000 0.784 161 A HN 0.178 nan 8.150 nan 0.000 0.472 162 K N -1.994 118.501 120.400 0.158 0.000 2.447 162 K HA 0.244 4.565 4.320 0.000 0.000 0.205 162 K C -0.873 175.855 176.600 0.212 0.000 1.059 162 K CA -0.262 56.121 56.287 0.160 0.000 1.065 162 K CB 0.536 33.130 32.500 0.157 0.000 0.885 162 K HN 0.364 nan 8.250 nan 0.000 0.545 163 F N 2.176 122.178 119.950 0.088 0.000 2.495 163 F HA 0.437 4.964 4.527 0.000 0.000 0.327 163 F C -0.831 175.003 175.800 0.057 0.000 1.103 163 F CA -0.993 57.041 58.000 0.057 0.000 0.949 163 F CB 1.494 40.519 39.000 0.041 0.000 1.142 163 F HN -0.312 nan 8.300 nan 0.000 0.457 164 K N 3.654 123.533 120.400 -0.869 0.000 2.426 164 K HA 0.412 4.732 4.320 0.000 0.000 0.254 164 K C -0.920 174.980 176.600 -1.166 0.000 0.936 164 K CA -0.612 55.270 56.287 -0.674 0.000 0.801 164 K CB 1.622 33.915 32.500 -0.344 0.000 1.139 164 K HN 0.610 nan 8.250 nan 0.000 0.424 165 S N 5.283 120.518 115.700 -0.775 0.000 2.528 165 S HA 0.088 4.558 4.470 0.000 0.000 0.277 165 S C 1.150 175.553 174.600 -0.329 0.000 1.297 165 S CA -0.733 57.151 58.200 -0.527 0.000 1.052 165 S CB 0.445 63.517 63.200 -0.212 0.000 0.917 165 S HN 0.743 nan 8.310 nan 0.000 0.492 166 I N 4.680 125.092 120.570 -0.263 0.000 2.716 166 I HA 0.066 4.236 4.170 0.000 0.000 0.259 166 I C 1.618 177.659 176.117 -0.126 0.000 1.172 166 I CA 1.338 62.536 61.300 -0.170 0.000 1.478 166 I CB -0.650 37.270 38.000 -0.133 0.000 1.104 166 I HN 0.758 nan 8.210 nan 0.000 0.439 167 K N -0.029 120.293 120.400 -0.130 0.000 2.432 167 K HA -0.024 4.296 4.320 0.000 0.000 0.196 167 K C 1.461 177.998 176.600 -0.105 0.000 1.038 167 K CA 1.463 57.681 56.287 -0.116 0.000 0.986 167 K CB 0.201 32.618 32.500 -0.139 0.000 0.782 167 K HN 0.514 nan 8.250 nan 0.000 0.485 168 T N -5.156 109.333 114.554 -0.109 0.000 3.092 168 T HA 0.170 4.520 4.350 0.000 0.000 0.273 168 T C 1.293 175.965 174.700 -0.047 0.000 0.898 168 T CA 0.639 62.696 62.100 -0.072 0.000 0.868 168 T CB 0.742 69.567 68.868 -0.071 0.000 1.228 168 T HN 0.217 nan 8.240 nan 0.000 0.555 169 G N 2.674 111.429 108.800 -0.076 0.000 2.212 169 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 169 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 169 G C 0.207 175.104 174.900 -0.006 0.000 0.978 169 G CA 0.167 45.235 45.100 -0.053 0.000 0.632 169 G HN 0.808 nan 8.290 nan 0.000 0.537 170 R N 0.695 121.211 120.500 0.026 0.000 2.585 170 R HA 0.442 4.782 4.340 0.000 0.000 0.275 170 R C 0.971 177.372 176.300 0.169 0.000 1.018 170 R CA 0.710 56.897 56.100 0.145 0.000 1.072 170 R CB 0.232 30.666 30.300 0.222 0.000 0.953 170 R HN 1.665 nan 8.270 nan 0.000 0.419 171 G N 2.834 111.803 108.800 0.283 0.000 2.663 171 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 171 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 171 G C -2.988 171.994 174.900 0.136 0.000 1.288 171 G CA -1.129 44.163 45.100 0.321 0.000 0.836 171 G HN 0.451 nan 8.290 nan 0.000 0.584 172 P HA 0.655 nan 4.420 nan 0.000 0.284 172 P C -0.279 177.104 177.300 0.137 0.000 1.287 172 P CA -0.876 62.340 63.100 0.194 0.000 0.824 172 P CB 0.775 32.564 31.700 0.148 0.000 1.180 173 L N 0.779 122.032 121.223 0.050 0.000 2.270 173 L HA 0.494 4.834 4.340 0.000 0.000 0.286 173 L C 1.214 178.105 176.870 0.035 0.000 1.059 173 L CA -0.269 54.542 54.840 -0.047 0.000 0.839 173 L CB -0.003 41.740 42.059 -0.526 0.000 1.221 173 L HN 0.428 nan 8.230 nan 0.000 0.431 174 G N 2.780 111.668 108.800 0.147 0.000 2.562 174 G HA2 0.291 4.251 3.960 0.000 0.000 0.275 174 G HA3 0.291 4.251 3.960 0.000 0.000 0.275 174 G C -1.733 173.291 174.900 0.206 0.000 1.196 174 G CA -1.078 44.105 45.100 0.140 0.000 0.908 174 G HN 0.406 nan 8.290 nan 0.000 0.524 175 P HA -0.126 nan 4.420 nan 0.000 0.217 175 P C 1.173 178.572 177.300 0.165 0.000 1.148 175 P CA 1.036 64.230 63.100 0.156 0.000 0.834 175 P CB 0.211 31.964 31.700 0.088 0.000 0.783 176 N N -1.187 117.586 118.700 0.122 0.000 2.322 176 N HA -0.048 4.692 4.740 0.000 0.000 0.194 176 N C 1.501 177.008 175.510 -0.003 0.000 1.126 176 N CA 0.078 53.149 53.050 0.035 0.000 0.845 176 N CB -0.783 37.709 38.487 0.009 0.000 0.976 176 N HN 0.446 nan 8.380 nan 0.000 0.475 177 W N 2.625 123.918 121.300 -0.012 0.000 2.274 177 W HA -0.266 4.394 4.660 0.000 0.000 0.314 177 W C 0.888 177.397 176.519 -0.017 0.000 1.254 177 W CA 0.825 58.164 57.345 -0.009 0.000 1.265 177 W CB -0.850 28.597 29.460 -0.021 0.000 1.141 177 W HN 0.000 nan 8.180 nan 0.000 0.505 178 K N 0.835 120.553 120.400 -1.138 0.000 1.969 178 K HA -0.255 4.065 4.320 0.000 0.000 0.216 178 K C 2.781 179.085 176.600 -0.494 0.000 1.048 178 K CA 2.799 58.458 56.287 -1.046 0.000 0.948 178 K CB -1.361 30.612 32.500 -0.878 0.000 0.726 178 K HN 0.379 nan 8.250 nan 0.000 0.442 179 Q N 1.105 120.708 119.800 -0.328 0.000 2.156 179 Q HA -0.311 4.029 4.340 0.000 0.000 0.211 179 Q C 2.316 178.230 176.000 -0.142 0.000 0.995 179 Q CA 3.054 58.740 55.803 -0.195 0.000 0.877 179 Q CB -1.637 27.025 28.738 -0.126 0.000 0.920 179 Q HN 0.689 nan 8.270 nan 0.000 0.416 180 E N 0.686 120.822 120.200 -0.108 0.000 2.031 180 E HA -0.033 4.318 4.350 0.000 0.000 0.193 180 E C 2.133 178.711 176.600 -0.036 0.000 0.994 180 E CA 1.151 57.530 56.400 -0.036 0.000 0.800 180 E CB -0.765 28.952 29.700 0.028 0.000 0.752 180 E HN 0.681 nan 8.360 nan 0.000 0.447 181 L N 0.139 121.321 121.223 -0.069 0.000 2.171 181 L HA -0.236 4.104 4.340 0.000 0.000 0.216 181 L C 2.700 179.528 176.870 -0.070 0.000 1.084 181 L CA 1.676 56.485 54.840 -0.050 0.000 0.771 181 L CB -0.329 41.618 42.059 -0.186 0.000 0.890 181 L HN 0.341 nan 8.230 nan 0.000 0.437 182 V N -0.391 119.438 119.914 -0.141 0.000 2.591 182 V HA -0.175 3.945 4.120 0.000 0.000 0.249 182 V C 1.943 178.018 176.094 -0.031 0.000 1.053 182 V CA 1.258 63.488 62.300 -0.117 0.000 1.068 182 V CB -0.409 31.316 31.823 -0.165 0.000 0.689 182 V HN 0.503 nan 8.190 nan 0.000 0.462 183 N N 0.695 119.380 118.700 -0.025 0.000 2.519 183 N HA -0.046 4.694 4.740 0.000 0.000 0.186 183 N C 0.707 176.233 175.510 0.027 0.000 1.062 183 N CA 1.092 54.143 53.050 0.001 0.000 0.910 183 N CB -0.217 38.270 38.487 -0.002 0.000 0.958 183 N HN 0.726 nan 8.380 nan 0.000 0.445 184 Q N -0.527 119.303 119.800 0.050 0.000 2.423 184 Q HA 0.647 4.987 4.340 0.000 0.000 0.278 184 Q C 0.892 176.944 176.000 0.086 0.000 1.097 184 Q CA -0.183 55.659 55.803 0.064 0.000 0.809 184 Q CB 0.732 29.511 28.738 0.067 0.000 1.391 184 Q HN 0.220 nan 8.270 nan 0.000 0.428 185 K N 0.352 120.795 120.400 0.072 0.000 2.005 185 K HA -0.032 4.288 4.320 0.000 0.000 0.206 185 K C 1.062 177.707 176.600 0.075 0.000 1.044 185 K CA 1.704 58.033 56.287 0.071 0.000 0.942 185 K CB -0.542 31.988 32.500 0.050 0.000 0.727 185 K HN 1.033 nan 8.250 nan 0.000 0.439 186 D N -0.262 120.178 120.400 0.067 0.000 2.948 186 D HA 0.118 4.758 4.640 0.000 0.000 0.241 186 D C -0.649 175.706 176.300 0.092 0.000 1.198 186 D CA -0.362 53.677 54.000 0.066 0.000 0.926 186 D CB -1.363 39.468 40.800 0.052 0.000 1.151 186 D HN 0.236 nan 8.370 nan 0.000 0.441 187 C N 2.178 121.548 119.300 0.116 0.000 2.534 187 C HA 0.428 4.888 4.460 0.000 0.000 0.309 187 C C -2.133 172.959 174.990 0.170 0.000 1.072 187 C CA -1.300 57.822 59.018 0.174 0.000 1.441 187 C CB 0.784 28.648 27.740 0.207 0.000 1.906 187 C HN 0.399 nan 8.230 nan 0.000 0.429 188 P HA 0.535 nan 4.420 nan 0.000 0.274 188 P C -1.216 176.171 177.300 0.146 0.000 1.256 188 P CA 0.277 63.375 63.100 -0.003 0.000 0.795 188 P CB 0.957 32.700 31.700 0.072 0.000 1.038 192 A N 4.694 127.458 122.820 -0.093 0.000 2.260 192 A HA 0.659 4.979 4.320 0.000 0.000 0.312 192 A C -1.149 176.366 177.584 -0.115 0.000 1.321 192 A CA -0.157 51.774 52.037 -0.176 0.000 0.928 192 A CB 0.078 18.917 19.000 -0.268 0.000 1.158 192 A HN 0.853 nan 8.150 nan 0.000 0.542 193 Y N 2.536 122.781 120.300 -0.091 0.000 2.650 193 Y HA 0.243 4.793 4.550 0.000 0.000 0.343 193 Y C 0.407 176.395 175.900 0.147 0.000 1.078 193 Y CA -0.127 58.008 58.100 0.058 0.000 1.356 193 Y CB 0.633 39.172 38.460 0.132 0.000 1.204 193 Y HN 0.520 nan 8.280 nan 0.000 0.508 194 K N 3.955 124.474 120.400 0.199 0.000 2.292 194 K HA 0.375 4.695 4.320 0.000 0.000 0.270 194 K C -1.006 175.755 176.600 0.268 0.000 1.062 194 K CA -0.861 55.526 56.287 0.166 0.000 0.916 194 K CB 1.393 33.888 32.500 -0.009 0.000 1.166 194 K HN 0.374 nan 8.250 nan 0.000 0.458 195 L N 4.198 125.494 121.223 0.121 0.000 2.260 195 L HA 0.227 4.567 4.340 0.000 0.000 0.289 195 L C -0.965 175.989 176.870 0.139 0.000 1.057 195 L CA -0.356 54.519 54.840 0.059 0.000 0.811 195 L CB 1.072 42.952 42.059 -0.297 0.000 1.184 195 L HN 0.340 nan 8.230 nan 0.000 0.429 196 V N 4.177 124.261 119.914 0.282 0.000 2.459 196 V HA 0.520 4.640 4.120 0.000 0.000 0.295 196 V C 0.169 176.416 176.094 0.255 0.000 1.029 196 V CA -0.476 62.001 62.300 0.294 0.000 0.874 196 V CB 1.655 33.747 31.823 0.447 0.000 0.985 196 V HN 0.802 nan 8.190 nan 0.000 0.438 197 T N 4.472 119.103 114.554 0.128 0.000 2.791 197 T HA 0.586 4.936 4.350 0.000 0.000 0.288 197 T C -0.481 174.240 174.700 0.034 0.000 0.999 197 T CA -0.285 61.880 62.100 0.109 0.000 0.952 197 T CB 1.376 70.286 68.868 0.069 0.000 0.938 197 T HN 0.367 nan 8.240 nan 0.000 0.444 198 V N 4.285 124.237 119.914 0.064 0.000 2.495 198 V HA 0.623 4.743 4.120 0.000 0.000 0.298 198 V C -0.102 176.047 176.094 0.092 0.000 1.031 198 V CA -0.844 61.455 62.300 -0.001 0.000 0.871 198 V CB 1.945 33.686 31.823 -0.137 0.000 0.988 198 V HN 0.695 nan 8.190 nan 0.000 0.432 199 K N 3.880 124.335 120.400 0.092 0.000 2.482 199 K HA 0.595 4.915 4.320 0.000 0.000 0.251 199 K C -2.047 174.760 176.600 0.346 0.000 0.936 199 K CA -0.559 55.826 56.287 0.164 0.000 0.791 199 K CB 1.839 34.387 32.500 0.079 0.000 1.213 199 K HN 0.571 nan 8.250 nan 0.000 0.428 200 F N 2.960 123.039 119.950 0.214 0.000 3.065 200 F HA 0.272 4.799 4.527 0.000 0.000 0.383 200 F C -0.816 175.152 175.800 0.279 0.000 1.259 200 F CA -0.299 57.890 58.000 0.315 0.000 1.217 200 F CB 0.634 39.824 39.000 0.316 0.000 2.042 200 F HN 0.521 nan 8.300 nan 0.000 0.641 201 K N 4.410 124.822 120.400 0.020 0.000 2.171 201 K HA 0.324 4.644 4.320 0.000 0.000 0.274 201 K C -1.412 175.216 176.600 0.046 0.000 1.110 201 K CA -0.210 56.114 56.287 0.062 0.000 0.952 201 K CB 0.336 32.874 32.500 0.064 0.000 1.309 201 K HN 0.549 nan 8.250 nan 0.000 0.414 202 W N 4.142 125.386 121.300 -0.094 0.000 2.968 202 W HA 0.330 4.990 4.660 0.000 0.000 0.337 202 W C -1.401 175.202 176.519 0.140 0.000 1.060 202 W CA -2.548 54.778 57.345 -0.031 0.000 1.240 202 W CB 0.724 30.084 29.460 -0.167 0.000 1.370 202 W HN 0.700 nan 8.180 nan 0.000 0.459 203 W N 6.838 128.254 121.300 0.194 0.000 2.549 203 W HA 0.281 4.941 4.660 0.000 0.000 0.343 203 W C 1.458 178.173 176.519 0.327 0.000 1.278 203 W CA 3.376 60.836 57.345 0.191 0.000 1.277 203 W CB 0.298 29.789 29.460 0.051 0.000 1.249 203 W HN 0.947 nan 8.180 nan 0.000 0.572 204 G N 4.035 112.589 108.800 -0.409 0.000 2.184 204 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 204 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 204 G C 0.400 175.236 174.900 -0.107 0.000 0.975 204 G CA 0.503 45.318 45.100 -0.475 0.000 0.642 204 G HN 0.676 nan 8.290 nan 0.000 0.536 205 L N -0.414 120.869 121.223 0.100 0.000 3.039 205 L HA 0.309 4.649 4.340 0.000 0.000 0.269 205 L C 2.212 179.185 176.870 0.172 0.000 1.169 205 L CA 0.699 55.589 54.840 0.083 0.000 0.986 205 L CB 0.133 42.217 42.059 0.042 0.000 1.377 205 L HN 0.330 nan 8.230 nan 0.000 0.575 206 Q N 1.451 121.401 119.800 0.250 0.000 1.927 206 Q HA -0.250 4.090 4.340 0.000 0.000 0.210 206 Q C 1.634 177.734 176.000 0.167 0.000 1.001 206 Q CA 2.571 58.554 55.803 0.300 0.000 0.862 206 Q CB -0.014 28.858 28.738 0.224 0.000 0.934 206 Q HN 0.500 nan 8.270 nan 0.000 0.420 207 N N 0.473 119.220 118.700 0.078 0.000 2.060 207 N HA -0.225 4.516 4.740 0.000 0.000 0.195 207 N C 1.783 177.314 175.510 0.034 0.000 1.028 207 N CA 1.458 54.537 53.050 0.047 0.000 0.861 207 N CB -0.376 38.113 38.487 0.004 0.000 1.029 207 N HN 0.289 nan 8.380 nan 0.000 0.428 208 K N 1.144 121.534 120.400 -0.017 0.000 2.032 208 K HA -0.110 4.210 4.320 0.000 0.000 0.209 208 K C 2.091 178.696 176.600 0.009 0.000 1.048 208 K CA 1.222 57.467 56.287 -0.070 0.000 0.927 208 K CB -0.044 32.331 32.500 -0.208 0.000 0.712 208 K HN -0.004 nan 8.250 nan 0.000 0.441 209 V N 1.268 121.170 119.914 -0.020 0.000 2.379 209 V HA -0.168 3.952 4.120 0.000 0.000 0.245 209 V C 2.048 178.167 176.094 0.043 0.000 1.044 209 V CA 1.528 63.773 62.300 -0.092 0.000 1.036 209 V CB -0.393 31.002 31.823 -0.714 0.000 0.664 209 V HN 0.353 nan 8.190 nan 0.000 0.453 210 E N 0.507 120.766 120.200 0.098 0.000 2.097 210 E HA -0.248 4.102 4.350 0.000 0.000 0.196 210 E C 2.022 178.732 176.600 0.182 0.000 1.000 210 E CA 1.491 57.988 56.400 0.161 0.000 0.804 210 E CB -0.217 29.599 29.700 0.193 0.000 0.740 210 E HN 0.569 nan 8.360 nan 0.000 0.454 211 N N -0.011 118.790 118.700 0.168 0.000 2.354 211 N HA -0.090 4.650 4.740 0.000 0.000 0.179 211 N C 1.605 177.219 175.510 0.172 0.000 1.021 211 N CA 0.467 53.617 53.050 0.168 0.000 0.887 211 N CB -0.115 38.436 38.487 0.107 0.000 0.974 211 N HN 0.139 nan 8.380 nan 0.000 0.437 212 F N 1.785 121.760 119.950 0.041 0.000 2.146 212 F HA 0.012 4.539 4.527 0.000 0.000 0.298 212 F C 2.057 177.847 175.800 -0.017 0.000 1.096 212 F CA 0.944 58.966 58.000 0.036 0.000 1.275 212 F CB -0.128 38.927 39.000 0.093 0.000 1.008 212 F HN -0.130 nan 8.300 nan 0.000 0.480 213 I N -0.178 120.325 120.570 -0.113 0.000 2.202 213 I HA -0.310 3.860 4.170 0.000 0.000 0.242 213 I C 2.403 178.339 176.117 -0.302 0.000 1.091 213 I CA 1.202 62.332 61.300 -0.284 0.000 1.368 213 I CB -0.846 37.085 38.000 -0.115 0.000 1.058 213 I HN 0.190 nan 8.210 nan 0.000 0.410 214 H N 0.961 119.970 119.070 -0.101 0.000 2.422 214 H HA -0.127 4.429 4.556 0.000 0.000 0.298 214 H C 2.081 177.332 175.328 -0.130 0.000 1.098 214 H CA 1.196 57.213 56.048 -0.051 0.000 1.315 214 H CB 0.064 29.866 29.762 0.068 0.000 1.382 214 H HN 0.109 nan 8.280 nan 0.000 0.523 215 K N 0.511 120.877 120.400 -0.058 0.000 2.167 215 K HA -0.043 4.277 4.320 0.000 0.000 0.203 215 K C 2.158 178.594 176.600 -0.274 0.000 1.052 215 K CA 0.546 56.762 56.287 -0.119 0.000 0.956 215 K CB 0.083 32.539 32.500 -0.074 0.000 0.735 215 K HN 0.203 nan 8.250 nan 0.000 0.451 216 Q N 0.613 120.137 119.800 -0.460 0.000 2.123 216 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 216 Q C 1.737 177.456 176.000 -0.469 0.000 0.966 216 Q CA 1.008 56.510 55.803 -0.501 0.000 0.845 216 Q CB 0.042 28.349 28.738 -0.717 0.000 0.907 216 Q HN 0.218 nan 8.270 nan 0.000 0.439 217 E N 0.361 120.232 120.200 -0.549 0.000 2.077 217 E HA -0.167 4.183 4.350 0.000 0.000 0.193 217 E C 1.900 177.811 176.600 -1.148 0.000 0.989 217 E CA 0.748 56.637 56.400 -0.853 0.000 0.800 217 E CB -0.189 28.977 29.700 -0.890 0.000 0.746 217 E HN 0.261 nan 8.360 nan 0.000 0.452 218 R N 0.820 120.818 120.500 -0.837 0.000 2.193 218 R HA -0.076 4.264 4.340 0.000 0.000 0.229 218 R C 2.331 178.454 176.300 -0.296 0.000 1.110 218 R CA 0.899 56.629 56.100 -0.617 0.000 0.988 218 R CB 0.017 30.191 30.300 -0.210 0.000 0.871 218 R HN 0.015 nan 8.270 nan 0.000 0.458 219 R N 0.210 120.550 120.500 -0.267 0.000 2.075 219 R HA -0.104 4.236 4.340 0.000 0.000 0.226 219 R C 2.168 178.408 176.300 -0.099 0.000 1.114 219 R CA 0.864 56.879 56.100 -0.141 0.000 0.972 219 R CB -0.221 29.988 30.300 -0.153 0.000 0.869 219 R HN 0.168 nan 8.270 nan 0.000 0.437 220 L N 0.681 121.798 121.223 -0.176 0.000 1.994 220 L HA -0.080 4.260 4.340 0.000 0.000 0.208 220 L C 1.911 178.899 176.870 0.197 0.000 1.071 220 L CA 1.767 56.576 54.840 -0.051 0.000 0.745 220 L CB -0.643 41.321 42.059 -0.157 0.000 0.892 220 L HN 0.190 nan 8.230 nan 0.000 0.431 221 F N -1.125 118.805 119.950 -0.033 0.000 2.269 221 F HA -0.212 4.315 4.527 0.000 0.000 0.301 221 F C 2.145 178.110 175.800 0.276 0.000 1.082 221 F CA 0.805 58.896 58.000 0.152 0.000 1.360 221 F CB -0.654 38.359 39.000 0.022 0.000 1.041 221 F HN 0.166 nan 8.300 nan 0.000 0.512 222 T N -0.481 114.237 114.554 0.273 0.000 2.732 222 T HA -0.128 4.222 4.350 0.000 0.000 0.261 222 T C 1.631 176.413 174.700 0.137 0.000 1.040 222 T CA 1.144 63.356 62.100 0.187 0.000 1.145 222 T CB -0.364 68.560 68.868 0.094 0.000 0.866 222 T HN 0.167 nan 8.240 nan 0.000 0.427 223 N N 1.094 119.843 118.700 0.082 0.000 2.120 223 N HA -0.037 4.703 4.740 0.000 0.000 0.188 223 N C 1.613 177.108 175.510 -0.026 0.000 1.024 223 N CA 0.868 53.917 53.050 -0.002 0.000 0.852 223 N CB -0.701 37.770 38.487 -0.028 0.000 1.003 223 N HN 0.332 nan 8.380 nan 0.000 0.424 224 F N 1.718 121.618 119.950 -0.084 0.000 2.091 224 F HA -0.246 4.281 4.527 0.000 0.000 0.299 224 F C 2.190 177.830 175.800 -0.266 0.000 1.103 224 F CA 1.871 59.759 58.000 -0.187 0.000 1.228 224 F CB -0.346 38.547 39.000 -0.180 0.000 0.984 224 F HN 0.147 nan 8.300 nan 0.000 0.477 225 H N -0.817 118.333 119.070 0.133 0.000 2.403 225 H HA 0.054 4.611 4.556 0.000 0.000 0.298 225 H C 2.300 177.578 175.328 -0.083 0.000 1.059 225 H CA 1.391 57.470 56.048 0.052 0.000 1.363 225 H CB -0.213 29.676 29.762 0.211 0.000 1.410 225 H HN 0.137 nan 8.280 nan 0.000 0.528 226 R N 0.855 121.342 120.500 -0.022 0.000 2.115 226 R HA -0.216 4.124 4.340 0.000 0.000 0.239 226 R C 2.390 178.503 176.300 -0.312 0.000 1.133 226 R CA 2.126 58.143 56.100 -0.139 0.000 0.935 226 R CB -0.252 29.954 30.300 -0.157 0.000 0.853 226 R HN 0.581 nan 8.270 nan 0.000 0.433 227 Q N 0.771 120.234 119.800 -0.562 0.000 2.084 227 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 227 Q C 2.347 177.730 176.000 -1.028 0.000 0.978 227 Q CA 1.473 56.581 55.803 -1.158 0.000 0.844 227 Q CB -0.578 27.155 28.738 -1.675 0.000 0.898 227 Q HN 0.369 nan 8.270 nan 0.000 0.426 228 L N 0.477 121.310 121.223 -0.650 0.000 2.021 228 L HA -0.234 4.106 4.340 0.000 0.000 0.215 228 L C 2.427 179.409 176.870 0.188 0.000 1.074 228 L CA 1.891 56.596 54.840 -0.225 0.000 0.760 228 L CB -0.372 41.500 42.059 -0.311 0.000 0.889 228 L HN 0.182 nan 8.230 nan 0.000 0.433 229 F N -0.278 119.629 119.950 -0.072 0.000 2.098 229 F HA -0.173 4.354 4.527 0.000 0.000 0.294 229 F C 2.347 178.031 175.800 -0.192 0.000 1.107 229 F CA 1.623 59.631 58.000 0.012 0.000 1.234 229 F CB -0.704 38.278 39.000 -0.030 0.000 1.002 229 F HN 0.072 nan 8.300 nan 0.000 0.472 230 C N 0.171 119.214 119.300 -0.427 0.000 2.434 230 C HA -0.164 4.296 4.460 0.000 0.000 0.298 230 C C 1.457 175.959 174.990 -0.813 0.000 1.495 230 C CA 0.348 58.746 59.018 -1.032 0.000 1.756 230 C CB -2.231 25.073 27.740 -0.726 0.000 1.647 230 C HN 0.652 nan 8.230 nan 0.000 0.579 231 W N -1.142 119.892 121.300 -0.443 0.000 2.862 231 W HA 0.323 4.983 4.660 0.000 0.000 0.376 231 W C 1.517 177.784 176.519 -0.419 0.000 1.028 231 W CA -0.915 56.283 57.345 -0.244 0.000 1.757 231 W CB -0.983 28.538 29.460 0.102 0.000 1.128 231 W HN 0.132 nan 8.180 nan 0.000 0.566 232 L N 1.581 122.569 121.223 -0.392 0.000 1.991 232 L HA -0.267 4.074 4.340 0.000 0.000 0.221 232 L C 1.685 177.971 176.870 -0.973 0.000 1.079 232 L CA 2.233 56.479 54.840 -0.990 0.000 0.778 232 L CB -1.016 40.678 42.059 -0.609 0.000 0.893 232 L HN -0.163 nan 8.230 nan 0.000 0.437 233 D N -0.778 119.362 120.400 -0.433 0.000 2.311 233 D HA -0.182 4.458 4.640 0.000 0.000 0.212 233 D C 2.143 178.234 176.300 -0.347 0.000 0.972 233 D CA 0.924 54.742 54.000 -0.304 0.000 0.887 233 D CB 0.027 40.773 40.800 -0.090 0.000 0.915 233 D HN 0.449 nan 8.370 nan 0.000 0.497 234 K N -0.512 119.621 120.400 -0.446 0.000 2.284 234 K HA 0.024 4.344 4.320 0.000 0.000 0.198 234 K C 1.660 177.940 176.600 -0.533 0.000 1.048 234 K CA 0.368 56.403 56.287 -0.420 0.000 0.987 234 K CB 0.332 32.599 32.500 -0.388 0.000 0.800 234 K HN 0.336 nan 8.250 nan 0.000 0.486 235 W N -2.026 118.941 121.300 -0.555 0.000 2.741 235 W HA 0.219 4.879 4.660 0.000 0.000 0.317 235 W C 0.863 177.232 176.519 -0.252 0.000 1.029 235 W CA -0.174 56.856 57.345 -0.526 0.000 1.511 235 W CB -0.459 28.584 29.460 -0.696 0.000 1.025 235 W HN -0.294 nan 8.180 nan 0.000 0.554 236 V N 3.147 122.722 119.914 -0.565 0.000 2.720 236 V HA -0.212 3.908 4.120 0.000 0.000 0.256 236 V C 0.989 177.019 176.094 -0.106 0.000 1.082 236 V CA 2.319 64.393 62.300 -0.376 0.000 1.101 236 V CB -0.377 31.113 31.823 -0.555 0.000 0.693 236 V HN 0.038 nan 8.190 nan 0.000 0.479 237 D N -0.210 120.128 120.400 -0.103 0.000 2.491 237 D HA 0.215 4.855 4.640 0.000 0.000 0.228 237 D C -0.059 176.234 176.300 -0.011 0.000 1.183 237 D CA -0.047 53.924 54.000 -0.049 0.000 0.827 237 D CB 0.566 41.328 40.800 -0.063 0.000 0.989 237 D HN 0.336 nan 8.370 nan 0.000 0.494 238 L N 0.856 122.097 121.223 0.030 0.000 2.334 238 L HA 0.279 4.619 4.340 0.000 0.000 0.275 238 L C 1.096 177.987 176.870 0.035 0.000 1.036 238 L CA -0.354 54.505 54.840 0.033 0.000 0.807 238 L CB 1.856 43.941 42.059 0.043 0.000 1.231 238 L HN -0.098 nan 8.230 nan 0.000 0.438 242 D N 1.762 122.168 120.400 0.010 0.000 2.149 242 D HA -0.107 4.533 4.640 0.000 0.000 0.198 242 D C 1.979 178.294 176.300 0.025 0.000 0.990 242 D CA 1.369 55.379 54.000 0.016 0.000 0.839 242 D CB -0.302 40.509 40.800 0.018 0.000 0.948 242 D HN 0.092 nan 8.370 nan 0.000 0.460 243 I N 0.146 120.730 120.570 0.024 0.000 2.133 243 I HA -0.116 4.054 4.170 0.000 0.000 0.238 243 I C 2.629 178.749 176.117 0.005 0.000 1.074 243 I CA 0.886 62.201 61.300 0.024 0.000 1.342 243 I CB -1.001 37.007 38.000 0.012 0.000 1.053 243 I HN 0.132 nan 8.210 nan 0.000 0.404 244 R N 1.119 121.619 120.500 -0.001 0.000 2.154 244 R HA -0.152 4.189 4.340 0.000 0.000 0.248 244 R C 1.621 177.917 176.300 -0.006 0.000 1.155 244 R CA 1.108 57.205 56.100 -0.005 0.000 0.979 244 R CB -1.622 28.677 30.300 -0.002 0.000 0.869 244 R HN 0.475 nan 8.270 nan 0.000 0.452 248 E N 1.620 121.803 120.200 -0.028 0.000 2.070 248 E HA -0.247 4.103 4.350 0.000 0.000 0.197 248 E C 1.880 178.463 176.600 -0.029 0.000 1.004 248 E CA 1.849 58.234 56.400 -0.025 0.000 0.805 248 E CB -0.015 29.675 29.700 -0.016 0.000 0.744 248 E HN 0.083 nan 8.360 nan 0.000 0.451 249 E N 0.621 120.803 120.200 -0.031 0.000 2.110 249 E HA -0.137 4.213 4.350 0.000 0.000 0.193 249 E C 1.994 178.569 176.600 -0.042 0.000 0.988 249 E CA 1.698 58.079 56.400 -0.033 0.000 0.804 249 E CB -0.318 29.362 29.700 -0.033 0.000 0.745 249 E HN 0.060 nan 8.360 nan 0.000 0.458 250 T N -0.094 114.429 114.554 -0.051 0.000 2.821 250 T HA -0.132 4.218 4.350 0.000 0.000 0.267 250 T C 1.999 176.670 174.700 -0.049 0.000 1.046 250 T CA 2.280 64.344 62.100 -0.060 0.000 1.139 250 T CB -0.413 68.407 68.868 -0.079 0.000 0.871 250 T HN 0.406 nan 8.240 nan 0.000 0.454 251 K N 1.522 121.895 120.400 -0.046 0.000 2.020 251 K HA -0.143 4.177 4.320 0.000 0.000 0.212 251 K C 2.502 179.080 176.600 -0.037 0.000 1.050 251 K CA 2.326 58.587 56.287 -0.043 0.000 0.929 251 K CB -1.628 30.847 32.500 -0.042 0.000 0.714 251 K HN 0.537 nan 8.250 nan 0.000 0.443 252 R N 0.821 121.301 120.500 -0.034 0.000 2.081 252 R HA -0.140 4.200 4.340 0.000 0.000 0.235 252 R C 2.546 178.827 176.300 -0.032 0.000 1.131 252 R CA 2.095 58.177 56.100 -0.030 0.000 0.960 252 R CB -1.181 29.103 30.300 -0.026 0.000 0.856 252 R HN 0.836 nan 8.270 nan 0.000 0.436 253 Q N 0.144 119.923 119.800 -0.035 0.000 2.030 253 Q HA -0.040 4.300 4.340 0.000 0.000 0.204 253 Q C 2.437 178.417 176.000 -0.034 0.000 0.986 253 Q CA 1.835 57.616 55.803 -0.036 0.000 0.843 253 Q CB -0.316 28.395 28.738 -0.044 0.000 0.904 253 Q HN 0.586 nan 8.270 nan 0.000 0.420 254 L N 0.750 121.953 121.223 -0.033 0.000 2.021 254 L HA -0.287 4.053 4.340 0.000 0.000 0.215 254 L C 1.871 178.725 176.870 -0.026 0.000 1.074 254 L CA 1.282 56.107 54.840 -0.025 0.000 0.760 254 L CB -0.544 41.504 42.059 -0.018 0.000 0.889 254 L HN 0.238 nan 8.230 nan 0.000 0.433 255 D N 0.099 120.482 120.400 -0.030 0.000 2.182 255 D HA -0.087 4.553 4.640 0.000 0.000 0.201 255 D C 1.357 177.636 176.300 -0.035 0.000 0.986 255 D CA 1.301 55.281 54.000 -0.034 0.000 0.847 255 D CB -0.232 40.548 40.800 -0.033 0.000 0.942 255 D HN 0.528 nan 8.370 nan 0.000 0.467 259 Q N 0.797 120.567 119.800 -0.050 0.000 2.033 259 Q HA 0.053 4.393 4.340 0.000 0.000 0.196 259 Q C 1.930 177.910 176.000 -0.033 0.000 0.970 259 Q CA 1.903 57.678 55.803 -0.046 0.000 0.828 259 Q CB -0.571 28.142 28.738 -0.043 0.000 0.895 259 Q HN 0.408 nan 8.270 nan 0.000 0.440 260 K N 0.491 120.874 120.400 -0.028 0.000 2.404 260 K HA 0.312 4.632 4.320 0.000 0.000 0.194 260 K C 0.033 176.622 176.600 -0.019 0.000 1.023 260 K CA 0.549 56.823 56.287 -0.022 0.000 1.094 260 K CB -0.002 32.486 32.500 -0.020 0.000 0.841 260 K HN 0.662 nan 8.250 nan 0.000 0.523 261 D N 0.182 120.570 120.400 -0.020 0.000 2.228 261 D HA 0.359 4.999 4.640 0.000 0.000 0.247 261 D C -2.448 173.844 176.300 -0.013 0.000 0.995 261 D CA -1.875 52.115 54.000 -0.015 0.000 0.903 261 D CB 2.050 42.841 40.800 -0.016 0.000 1.205 261 D HN 0.077 nan 8.370 nan 0.000 0.459 262 P HA -0.010 nan 4.420 nan 0.000 0.271 262 P C -0.474 176.822 177.300 -0.007 0.000 1.233 262 P CA -0.380 62.715 63.100 -0.007 0.000 0.789 262 P CB 0.424 32.122 31.700 -0.004 0.000 0.951 263 V N 2.268 122.179 119.914 -0.005 0.000 2.540 263 V HA -0.021 4.099 4.120 0.000 0.000 0.297 263 V C 1.077 177.171 176.094 -0.000 0.000 1.024 263 V CA 0.797 63.095 62.300 -0.003 0.000 1.105 263 V CB -0.704 31.117 31.823 -0.003 0.000 0.938 263 V HN 0.644 nan 8.190 nan 0.000 0.482 264 K N 4.205 124.606 120.400 0.002 0.000 2.395 264 K HA 0.964 5.284 4.320 0.000 0.000 0.245 264 K C -0.092 176.512 176.600 0.006 0.000 1.017 264 K CA -0.387 55.903 56.287 0.005 0.000 0.852 264 K CB 2.627 35.132 32.500 0.008 0.000 1.311 264 K HN 1.000 nan 8.250 nan 0.000 0.452 268 A N 2.740 125.567 122.820 0.011 0.000 2.279 268 A HA 0.775 5.095 4.320 0.000 0.000 0.303 268 A C -0.081 177.546 177.584 0.072 0.000 1.108 268 A CA -0.407 51.656 52.037 0.042 0.000 0.830 268 A CB 0.425 19.462 19.000 0.062 0.000 1.106 268 A HN 0.762 nan 8.150 nan 0.000 0.493 269 D N 0.000 120.493 120.400 0.155 0.000 6.856 269 D HA 0.000 4.640 4.640 0.000 0.000 0.175 269 D CA 0.000 54.120 54.000 0.199 0.000 0.868 269 D CB 0.000 40.921 40.800 0.202 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683