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 1zcy_1_A DATA FIRST_RESID 0 DATA SEQUENCE MTDQAFVTLT TNDAYAKGAL VLGSSLKQHR TSRRLAVLTT PQVSDTMRKA DATA SEQUENCE LEIVFDEVIT VDILDSGDSA HLTLMKRPEL GVTLTKLHCW SLTQYSKCVF DATA SEQUENCE MDADTLVLAN IDDLFEREEL SAAPDPGWPD CFNSGVFVYQ PSVETYNQLL DATA SEQUENCE HVASEQGSFS GGDQGLLNTF FNSWATTDIR KHLPFIYNLS SISIYSYLPA DATA SEQUENCE FKAFGANAKV VHFLGQTKPW NYTYDTKTKS VRSXXXXXXX XXPQFLNVWW DATA SEQUENCE DIFTTSVVPL LQQFGL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.233 176.300 -0.112 0.000 1.140 0 M CA 0.000 55.210 55.300 -0.150 0.000 0.988 0 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 1 T N -0.943 113.583 114.554 -0.046 0.000 2.985 1 T HA -0.019 4.331 4.350 0.000 0.000 0.266 1 T C 0.899 175.649 174.700 0.083 0.000 1.076 1 T CA 1.430 63.539 62.100 0.014 0.000 1.135 1 T CB -0.503 68.374 68.868 0.015 0.000 0.890 1 T HN 0.660 nan 8.240 nan 0.000 0.480 2 D N 0.271 120.697 120.400 0.043 0.000 2.342 2 D HA 0.084 4.724 4.640 0.000 0.000 0.221 2 D C 0.370 176.736 176.300 0.110 0.000 1.101 2 D CA -0.236 53.837 54.000 0.121 0.000 0.837 2 D CB -0.027 40.799 40.800 0.043 0.000 0.938 2 D HN 0.458 nan 8.370 nan 0.000 0.508 3 Q N -0.111 119.631 119.800 -0.097 0.000 2.365 3 Q HA 0.737 5.077 4.340 0.000 0.000 0.269 3 Q C -1.194 174.493 176.000 -0.521 0.000 1.061 3 Q CA -0.968 54.627 55.803 -0.346 0.000 0.816 3 Q CB 2.745 31.076 28.738 -0.679 0.000 1.325 3 Q HN 0.229 nan 8.270 nan 0.000 0.446 4 A N 1.564 124.066 122.820 -0.530 0.000 2.610 4 A HA 0.733 5.053 4.320 0.000 0.000 0.291 4 A C -1.887 175.541 177.584 -0.260 0.000 1.086 4 A CA -0.623 51.110 52.037 -0.506 0.000 0.677 4 A CB 0.968 19.306 19.000 -1.104 0.000 1.278 4 A HN 0.587 nan 8.150 nan 0.000 0.414 5 F N 0.545 120.466 119.950 -0.048 0.000 2.404 5 F HA 0.580 5.107 4.527 0.000 0.000 0.339 5 F C 0.216 175.958 175.800 -0.098 0.000 1.105 5 F CA -0.085 57.894 58.000 -0.034 0.000 1.087 5 F CB 2.056 41.056 39.000 -0.001 0.000 1.143 5 F HN 0.295 nan 8.300 nan 0.000 0.491 6 V N 2.359 122.261 119.914 -0.019 0.000 2.656 6 V HA 0.598 4.719 4.120 0.000 0.000 0.307 6 V C -0.209 175.575 176.094 -0.518 0.000 1.051 6 V CA -0.545 61.684 62.300 -0.118 0.000 0.893 6 V CB 1.931 33.776 31.823 0.036 0.000 0.999 6 V HN 0.854 nan 8.190 nan 0.000 0.426 7 T N 3.539 117.853 114.554 -0.400 0.000 2.831 7 T HA 0.857 5.208 4.350 0.000 0.000 0.287 7 T C -1.901 172.653 174.700 -0.243 0.000 1.070 7 T CA -0.457 61.317 62.100 -0.543 0.000 1.010 7 T CB 1.684 70.420 68.868 -0.221 0.000 1.264 7 T HN 0.593 nan 8.240 nan 0.000 0.532 8 L N 2.078 123.261 121.223 -0.066 0.000 2.445 8 L HA 0.826 5.167 4.340 0.000 0.000 0.262 8 L C -0.999 175.891 176.870 0.034 0.000 0.974 8 L CA -0.090 54.786 54.840 0.060 0.000 0.822 8 L CB 2.262 44.480 42.059 0.266 0.000 1.339 8 L HN 0.831 nan 8.230 nan 0.000 0.409 9 T N -0.607 113.939 114.554 -0.013 0.000 2.937 9 T HA 0.454 4.805 4.350 0.000 0.000 0.297 9 T C 0.387 175.073 174.700 -0.023 0.000 0.991 9 T CA 0.165 62.265 62.100 -0.001 0.000 0.990 9 T CB 1.253 70.105 68.868 -0.026 0.000 0.991 9 T HN 0.786 nan 8.240 nan 0.000 0.440 10 T N -0.421 114.113 114.554 -0.033 0.000 3.023 10 T HA 0.269 4.619 4.350 0.000 0.000 0.253 10 T C 0.500 175.194 174.700 -0.010 0.000 1.038 10 T CA 0.063 62.141 62.100 -0.037 0.000 0.962 10 T CB -0.359 68.471 68.868 -0.064 0.000 1.018 10 T HN 0.815 nan 8.240 nan 0.000 0.521 11 N N -0.369 118.345 118.700 0.023 0.000 3.243 11 N HA 0.328 5.068 4.740 0.000 0.000 0.280 11 N C -0.630 174.887 175.510 0.012 0.000 1.545 11 N CA -0.682 52.389 53.050 0.034 0.000 0.854 11 N CB 0.383 38.916 38.487 0.077 0.000 1.612 11 N HN -0.269 nan 8.380 nan 0.000 0.577 12 D N -0.350 120.041 120.400 -0.014 0.000 2.183 12 D HA 0.065 4.705 4.640 0.000 0.000 0.203 12 D C 1.681 177.879 176.300 -0.169 0.000 0.969 12 D CA 1.674 55.637 54.000 -0.062 0.000 0.842 12 D CB -0.483 40.295 40.800 -0.037 0.000 0.957 12 D HN 0.648 nan 8.370 nan 0.000 0.484 13 A N 0.150 122.844 122.820 -0.209 0.000 1.877 13 A HA -0.202 4.119 4.320 0.000 0.000 0.216 13 A C 1.908 178.812 177.584 -1.134 0.000 1.186 13 A CA 1.111 52.779 52.037 -0.614 0.000 0.620 13 A CB -1.069 17.735 19.000 -0.327 0.000 0.822 13 A HN 0.244 nan 8.150 nan 0.000 0.443 14 Y N -0.183 119.768 120.300 -0.581 0.000 2.509 14 Y HA 0.074 4.624 4.550 0.000 0.000 0.293 14 Y C 2.715 178.411 175.900 -0.340 0.000 1.133 14 Y CA 0.479 58.291 58.100 -0.480 0.000 1.283 14 Y CB -0.289 38.123 38.460 -0.080 0.000 1.001 14 Y HN 0.345 nan 8.280 nan 0.000 0.555 15 A N 0.220 122.947 122.820 -0.155 0.000 1.969 15 A HA -0.181 4.140 4.320 0.000 0.000 0.218 15 A C 2.164 179.693 177.584 -0.092 0.000 1.169 15 A CA 1.450 53.435 52.037 -0.086 0.000 0.635 15 A CB -0.355 18.605 19.000 -0.067 0.000 0.810 15 A HN 0.375 nan 8.150 nan 0.000 0.445 16 K N -0.659 119.607 120.400 -0.223 0.000 2.057 16 K HA -0.089 4.231 4.320 0.000 0.000 0.207 16 K C 2.151 178.733 176.600 -0.031 0.000 1.049 16 K CA 1.134 57.360 56.287 -0.103 0.000 0.931 16 K CB -0.441 31.910 32.500 -0.248 0.000 0.714 16 K HN 0.451 nan 8.250 nan 0.000 0.440 17 G N 1.213 109.941 108.800 -0.120 0.000 2.421 17 G HA2 -0.266 3.695 3.960 0.000 0.000 0.216 17 G HA3 -0.266 3.695 3.960 0.000 0.000 0.216 17 G C 1.649 176.685 174.900 0.226 0.000 1.171 17 G CA 0.951 46.245 45.100 0.324 0.000 0.775 17 G HN 0.352 nan 8.290 nan 0.000 0.543 18 A N 0.524 123.433 122.820 0.148 0.000 1.933 18 A HA 0.072 4.393 4.320 0.000 0.000 0.218 18 A C 2.441 180.195 177.584 0.283 0.000 1.175 18 A CA 1.314 53.478 52.037 0.211 0.000 0.628 18 A CB -0.393 18.666 19.000 0.099 0.000 0.814 18 A HN 0.364 nan 8.150 nan 0.000 0.444 19 L N -0.708 120.616 121.223 0.169 0.000 2.056 19 L HA -0.145 4.195 4.340 0.000 0.000 0.207 19 L C 2.491 179.335 176.870 -0.044 0.000 1.078 19 L CA 0.980 55.884 54.840 0.107 0.000 0.749 19 L CB -0.470 41.629 42.059 0.067 0.000 0.901 19 L HN 0.249 nan 8.230 nan 0.000 0.433 20 V N -0.245 119.594 119.914 -0.125 0.000 2.427 20 V HA -0.254 3.866 4.120 0.000 0.000 0.248 20 V C 2.318 178.309 176.094 -0.171 0.000 1.051 20 V CA 1.413 63.524 62.300 -0.314 0.000 1.048 20 V CB -0.321 30.989 31.823 -0.854 0.000 0.666 20 V HN 0.316 nan 8.190 nan 0.000 0.456 21 L N 1.550 122.757 121.223 -0.025 0.000 1.994 21 L HA -0.012 4.328 4.340 0.000 0.000 0.208 21 L C 2.357 179.166 176.870 -0.102 0.000 1.071 21 L CA 2.573 57.419 54.840 0.010 0.000 0.745 21 L CB -1.401 40.727 42.059 0.115 0.000 0.892 21 L HN 0.253 nan 8.230 nan 0.000 0.431 22 G N -1.556 107.153 108.800 -0.152 0.000 2.422 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 22 G C 1.562 176.239 174.900 -0.371 0.000 1.146 22 G CA 0.917 45.727 45.100 -0.483 0.000 0.769 22 G HN 0.497 nan 8.290 nan 0.000 0.547 23 S N 0.957 116.498 115.700 -0.265 0.000 2.383 23 S HA -0.150 4.321 4.470 0.000 0.000 0.227 23 S C 2.777 177.265 174.600 -0.187 0.000 1.026 23 S CA 1.658 59.727 58.200 -0.217 0.000 0.981 23 S CB -0.296 62.790 63.200 -0.191 0.000 0.818 23 S HN 0.669 nan 8.310 nan 0.000 0.472 24 S N 1.886 117.496 115.700 -0.150 0.000 2.402 24 S HA 0.048 4.518 4.470 0.000 0.000 0.229 24 S C 1.807 176.375 174.600 -0.053 0.000 1.021 24 S CA 0.678 58.836 58.200 -0.070 0.000 0.974 24 S CB -0.640 62.568 63.200 0.013 0.000 0.800 24 S HN 0.394 nan 8.310 nan 0.000 0.484 25 L N 0.879 122.003 121.223 -0.164 0.000 2.093 25 L HA -0.017 4.323 4.340 0.000 0.000 0.208 25 L C 2.835 179.601 176.870 -0.174 0.000 1.085 25 L CA 1.364 56.062 54.840 -0.237 0.000 0.755 25 L CB -0.348 41.449 42.059 -0.438 0.000 0.904 25 L HN 0.298 nan 8.230 nan 0.000 0.435 26 K N -0.480 119.805 120.400 -0.190 0.000 2.057 26 K HA -0.229 4.091 4.320 0.000 0.000 0.206 26 K C 2.111 178.618 176.600 -0.155 0.000 1.050 26 K CA 1.215 57.406 56.287 -0.159 0.000 0.935 26 K CB -0.122 32.275 32.500 -0.173 0.000 0.715 26 K HN 0.283 nan 8.250 nan 0.000 0.439 27 Q N 0.399 120.075 119.800 -0.207 0.000 2.135 27 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 27 Q C 0.953 176.711 176.000 -0.403 0.000 0.981 27 Q CA 1.394 57.010 55.803 -0.312 0.000 0.856 27 Q CB 0.121 28.618 28.738 -0.402 0.000 0.902 27 Q HN 0.457 nan 8.270 nan 0.000 0.425 28 H N 0.240 119.267 119.070 -0.072 0.000 2.567 28 H HA 0.216 4.772 4.556 0.000 0.000 0.294 28 H C -0.235 175.070 175.328 -0.039 0.000 1.050 28 H CA 0.092 56.110 56.048 -0.050 0.000 1.168 28 H CB 0.094 29.825 29.762 -0.052 0.000 1.422 28 H HN 0.240 nan 8.280 nan 0.000 0.562 29 R N 0.859 121.355 120.500 -0.007 0.000 3.127 29 R HA -0.140 4.200 4.340 0.000 0.000 0.247 29 R C 0.099 176.415 176.300 0.026 0.000 0.896 29 R CA 0.659 56.757 56.100 -0.004 0.000 0.624 29 R CB -1.906 28.396 30.300 0.002 0.000 1.154 29 R HN 0.201 nan 8.270 nan 0.000 0.474 30 T N -0.851 113.713 114.554 0.017 0.000 2.913 30 T HA 0.230 4.580 4.350 0.000 0.000 0.297 30 T C 1.436 176.166 174.700 0.050 0.000 1.029 30 T CA 0.104 62.249 62.100 0.075 0.000 1.104 30 T CB 1.008 69.938 68.868 0.102 0.000 0.964 30 T HN 0.440 nan 8.240 nan 0.000 0.532 31 S N 3.352 119.082 115.700 0.051 0.000 2.575 31 S HA 0.294 4.764 4.470 0.000 0.000 0.215 31 S C 0.707 175.278 174.600 -0.048 0.000 0.966 31 S CA -0.521 57.676 58.200 -0.006 0.000 0.911 31 S CB 0.137 63.325 63.200 -0.020 0.000 0.780 31 S HN 0.570 nan 8.310 nan 0.000 0.514 32 R N 1.645 122.129 120.500 -0.026 0.000 2.607 32 R HA 0.558 4.898 4.340 0.000 0.000 0.261 32 R C 0.159 176.449 176.300 -0.016 0.000 1.051 32 R CA -0.732 55.297 56.100 -0.118 0.000 1.110 32 R CB 0.394 30.509 30.300 -0.308 0.000 1.158 32 R HN 0.151 nan 8.270 nan 0.000 0.543 33 R N 0.847 121.304 120.500 -0.073 0.000 2.615 33 R HA 0.341 4.681 4.340 0.000 0.000 0.270 33 R C -0.339 175.978 176.300 0.029 0.000 1.081 33 R CA -0.290 55.800 56.100 -0.017 0.000 1.154 33 R CB 0.081 30.380 30.300 -0.002 0.000 1.063 33 R HN 0.447 nan 8.270 nan 0.000 0.519 34 L N 1.155 122.425 121.223 0.078 0.000 2.349 34 L HA 0.598 4.938 4.340 0.000 0.000 0.278 34 L C -0.217 176.869 176.870 0.359 0.000 0.996 34 L CA -0.835 54.110 54.840 0.174 0.000 0.825 34 L CB 1.918 43.947 42.059 -0.050 0.000 1.243 34 L HN 0.618 nan 8.230 nan 0.000 0.412 35 A N 3.236 126.259 122.820 0.339 0.000 2.374 35 A HA 0.851 5.172 4.320 0.000 0.000 0.317 35 A C -1.331 176.259 177.584 0.010 0.000 1.094 35 A CA -0.637 51.539 52.037 0.232 0.000 0.765 35 A CB 2.360 21.479 19.000 0.198 0.000 1.268 35 A HN 0.433 nan 8.150 nan 0.000 0.438 36 V N 3.367 123.139 119.914 -0.238 0.000 2.686 36 V HA 0.545 4.665 4.120 0.000 0.000 0.306 36 V C -1.205 174.759 176.094 -0.217 0.000 1.065 36 V CA -0.608 61.408 62.300 -0.472 0.000 0.894 36 V CB 1.547 32.651 31.823 -1.198 0.000 1.004 36 V HN 0.820 nan 8.190 nan 0.000 0.424 37 L N 6.506 127.660 121.223 -0.115 0.000 2.305 37 L HA 0.684 5.024 4.340 0.000 0.000 0.281 37 L C 0.388 177.213 176.870 -0.075 0.000 1.085 37 L CA 0.037 54.855 54.840 -0.038 0.000 0.813 37 L CB 1.716 43.811 42.059 0.060 0.000 1.157 37 L HN 0.874 nan 8.230 nan 0.000 0.436 38 T N -1.294 113.215 114.554 -0.075 0.000 2.906 38 T HA 0.661 5.011 4.350 0.000 0.000 0.295 38 T C -0.181 174.481 174.700 -0.063 0.000 1.061 38 T CA -0.763 61.292 62.100 -0.076 0.000 1.000 38 T CB 1.971 70.785 68.868 -0.089 0.000 1.103 38 T HN 0.571 nan 8.240 nan 0.000 0.486 39 T N -0.895 113.627 114.554 -0.054 0.000 2.948 39 T HA 0.568 4.918 4.350 0.000 0.000 0.285 39 T C -2.130 172.545 174.700 -0.042 0.000 1.019 39 T CA -2.123 59.947 62.100 -0.049 0.000 1.013 39 T CB 1.096 69.941 68.868 -0.039 0.000 1.117 39 T HN 0.303 nan 8.240 nan 0.000 0.533 40 P HA -0.052 nan 4.420 nan 0.000 0.225 40 P C 1.435 178.720 177.300 -0.026 0.000 1.148 40 P CA 0.614 63.695 63.100 -0.031 0.000 0.779 40 P CB 0.032 31.717 31.700 -0.025 0.000 0.780 41 Q N -0.961 118.826 119.800 -0.021 0.000 2.436 41 Q HA 0.014 4.354 4.340 0.000 0.000 0.209 41 Q C 0.578 176.567 176.000 -0.018 0.000 0.965 41 Q CA 0.566 56.360 55.803 -0.014 0.000 0.910 41 Q CB -0.954 27.780 28.738 -0.006 0.000 0.980 41 Q HN 0.169 nan 8.270 nan 0.000 0.491 42 V N 3.369 123.266 119.914 -0.028 0.000 2.455 42 V HA 0.076 4.196 4.120 0.000 0.000 0.273 42 V C 0.781 176.849 176.094 -0.043 0.000 1.045 42 V CA -0.343 61.936 62.300 -0.036 0.000 0.976 42 V CB 0.937 32.731 31.823 -0.048 0.000 0.993 42 V HN 0.332 nan 8.190 nan 0.000 0.475 43 S N 3.376 119.051 115.700 -0.042 0.000 2.576 43 S HA 0.028 4.498 4.470 0.000 0.000 0.272 43 S C 0.867 175.422 174.600 -0.074 0.000 1.352 43 S CA -0.333 57.838 58.200 -0.047 0.000 1.021 43 S CB 0.575 63.753 63.200 -0.038 0.000 0.887 43 S HN 0.716 nan 8.310 nan 0.000 0.542 44 D N 1.614 121.967 120.400 -0.079 0.000 2.178 44 D HA -0.074 4.566 4.640 0.000 0.000 0.201 44 D C 1.823 178.008 176.300 -0.191 0.000 0.980 44 D CA 1.670 55.603 54.000 -0.112 0.000 0.842 44 D CB -0.664 40.084 40.800 -0.087 0.000 0.948 44 D HN 0.714 nan 8.370 nan 0.000 0.472 45 T N 0.884 115.330 114.554 -0.180 0.000 2.857 45 T HA -0.070 4.280 4.350 0.000 0.000 0.266 45 T C 1.971 176.499 174.700 -0.286 0.000 1.048 45 T CA 0.653 62.586 62.100 -0.278 0.000 1.139 45 T CB 0.060 68.855 68.868 -0.122 0.000 0.874 45 T HN 0.051 nan 8.240 nan 0.000 0.455 46 M N 0.798 120.307 119.600 -0.151 0.000 2.132 46 M HA 0.073 4.554 4.480 0.000 0.000 0.263 46 M C 2.336 178.564 176.300 -0.121 0.000 1.065 46 M CA 1.224 56.462 55.300 -0.102 0.000 1.122 46 M CB -0.947 31.616 32.600 -0.062 0.000 1.365 46 M HN 0.151 nan 8.290 nan 0.000 0.411 47 R N 0.558 120.975 120.500 -0.138 0.000 2.096 47 R HA -0.140 4.200 4.340 0.000 0.000 0.235 47 R C 2.062 178.273 176.300 -0.149 0.000 1.127 47 R CA 1.390 57.418 56.100 -0.121 0.000 0.968 47 R CB 0.072 30.308 30.300 -0.106 0.000 0.861 47 R HN 0.316 nan 8.270 nan 0.000 0.440 48 K N -0.456 119.768 120.400 -0.293 0.000 2.148 48 K HA -0.047 4.273 4.320 0.000 0.000 0.204 48 K C 1.978 178.423 176.600 -0.258 0.000 1.050 48 K CA 1.128 57.178 56.287 -0.395 0.000 0.942 48 K CB 0.011 32.005 32.500 -0.844 0.000 0.724 48 K HN 0.188 nan 8.250 nan 0.000 0.446 49 A N 1.301 123.983 122.820 -0.230 0.000 1.929 49 A HA -0.067 4.253 4.320 0.000 0.000 0.216 49 A C 2.053 179.705 177.584 0.114 0.000 1.176 49 A CA 0.960 53.051 52.037 0.090 0.000 0.628 49 A CB -0.471 18.590 19.000 0.103 0.000 0.816 49 A HN 0.133 nan 8.150 nan 0.000 0.444 50 L N -0.623 120.646 121.223 0.076 0.000 2.131 50 L HA -0.184 4.156 4.340 0.000 0.000 0.210 50 L C 2.396 179.392 176.870 0.209 0.000 1.092 50 L CA 1.386 56.333 54.840 0.177 0.000 0.759 50 L CB -0.506 41.570 42.059 0.029 0.000 0.903 50 L HN 0.463 nan 8.230 nan 0.000 0.435 51 E N -0.141 120.122 120.200 0.105 0.000 2.268 51 E HA -0.188 4.162 4.350 0.000 0.000 0.195 51 E C 1.985 178.658 176.600 0.121 0.000 0.995 51 E CA 0.818 57.280 56.400 0.103 0.000 0.836 51 E CB 0.126 29.858 29.700 0.054 0.000 0.763 51 E HN 0.399 nan 8.360 nan 0.000 0.491 52 I N -0.528 120.122 120.570 0.133 0.000 2.429 52 I HA -0.165 4.005 4.170 0.000 0.000 0.247 52 I C 2.058 178.203 176.117 0.046 0.000 1.099 52 I CA 0.638 61.996 61.300 0.098 0.000 1.422 52 I CB -0.108 37.963 38.000 0.118 0.000 1.112 52 I HN -0.072 nan 8.210 nan 0.000 0.430 53 V N -0.116 119.827 119.914 0.048 0.000 2.358 53 V HA -0.134 3.986 4.120 0.000 0.000 0.246 53 V C 0.755 176.699 176.094 -0.249 0.000 1.047 53 V CA 1.160 63.391 62.300 -0.115 0.000 1.035 53 V CB -0.564 31.171 31.823 -0.146 0.000 0.658 53 V HN 0.042 nan 8.190 nan 0.000 0.452 54 F N 0.353 120.302 119.950 -0.002 0.000 2.399 54 F HA 0.331 4.859 4.527 0.000 0.000 0.328 54 F C 1.363 177.175 175.800 0.019 0.000 1.084 54 F CA -0.672 57.331 58.000 0.006 0.000 1.053 54 F CB 0.524 39.528 39.000 0.008 0.000 1.209 54 F HN -0.055 nan 8.300 nan 0.000 0.502 55 D N 0.375 120.891 120.400 0.194 0.000 2.234 55 D HA -0.077 4.564 4.640 0.000 0.000 0.205 55 D C 0.203 176.599 176.300 0.159 0.000 0.962 55 D CA 1.204 55.287 54.000 0.138 0.000 0.855 55 D CB 0.347 41.216 40.800 0.115 0.000 0.951 55 D HN 0.567 nan 8.370 nan 0.000 0.500 56 E N 0.162 120.487 120.200 0.208 0.000 2.304 56 E HA 0.334 4.684 4.350 0.000 0.000 0.277 56 E C -1.731 174.936 176.600 0.111 0.000 0.898 56 E CA -0.430 56.063 56.400 0.156 0.000 0.764 56 E CB 2.446 32.257 29.700 0.184 0.000 1.216 56 E HN -0.315 nan 8.360 nan 0.000 0.419 57 V N 5.644 125.590 119.914 0.053 0.000 2.350 57 V HA 0.410 4.530 4.120 0.000 0.000 0.285 57 V C -0.485 175.602 176.094 -0.011 0.000 1.014 57 V CA -0.614 61.677 62.300 -0.016 0.000 0.831 57 V CB 0.974 32.783 31.823 -0.024 0.000 1.000 57 V HN 0.550 nan 8.190 nan 0.000 0.433 58 I N 3.812 124.370 120.570 -0.019 0.000 2.354 58 I HA 0.412 4.582 4.170 0.000 0.000 0.292 58 I C 0.638 176.736 176.117 -0.031 0.000 0.989 58 I CA 0.222 61.517 61.300 -0.007 0.000 1.188 58 I CB 1.900 39.914 38.000 0.025 0.000 1.342 58 I HN 0.486 nan 8.210 nan 0.000 0.457 59 T N 5.650 120.184 114.554 -0.034 0.000 2.806 59 T HA 0.587 4.937 4.350 0.000 0.000 0.290 59 T C -0.210 174.451 174.700 -0.065 0.000 0.966 59 T CA -0.437 61.634 62.100 -0.049 0.000 1.060 59 T CB 1.000 69.844 68.868 -0.041 0.000 0.927 59 T HN 0.242 nan 8.240 nan 0.000 0.485 60 V N 3.074 122.930 119.914 -0.097 0.000 2.588 60 V HA 0.506 4.626 4.120 0.000 0.000 0.304 60 V C -0.782 175.230 176.094 -0.136 0.000 1.042 60 V CA -0.820 61.374 62.300 -0.176 0.000 0.877 60 V CB 2.101 33.738 31.823 -0.310 0.000 0.996 60 V HN 0.846 nan 8.190 nan 0.000 0.425 61 D N 3.392 123.724 120.400 -0.114 0.000 2.346 61 D HA 0.324 4.965 4.640 0.000 0.000 0.255 61 D C 0.807 177.098 176.300 -0.016 0.000 1.276 61 D CA -0.445 53.522 54.000 -0.056 0.000 0.941 61 D CB 1.159 41.937 40.800 -0.037 0.000 1.199 61 D HN 0.539 nan 8.370 nan 0.000 0.537 62 I N -0.115 120.457 120.570 0.004 0.000 3.001 62 I HA 0.006 4.176 4.170 0.000 0.000 0.268 62 I C 1.080 177.329 176.117 0.220 0.000 1.267 62 I CA 0.424 61.789 61.300 0.108 0.000 1.472 62 I CB -0.012 38.052 38.000 0.107 0.000 1.089 62 I HN 0.220 nan 8.210 nan 0.000 0.468 63 L N 0.687 121.996 121.223 0.143 0.000 2.478 63 L HA 0.094 4.434 4.340 0.000 0.000 0.223 63 L C 0.916 177.837 176.870 0.084 0.000 1.140 63 L CA 0.422 55.373 54.840 0.185 0.000 0.842 63 L CB -0.561 41.547 42.059 0.083 0.000 0.953 63 L HN 0.347 nan 8.230 nan 0.000 0.452 64 D N -0.279 120.105 120.400 -0.028 0.000 2.256 64 D HA 0.048 4.688 4.640 0.000 0.000 0.250 64 D C 0.830 176.865 176.300 -0.442 0.000 1.093 64 D CA 0.018 53.909 54.000 -0.181 0.000 0.882 64 D CB 1.919 42.668 40.800 -0.084 0.000 1.185 64 D HN -0.104 nan 8.370 nan 0.000 0.437 65 S N 2.173 117.525 115.700 -0.580 0.000 2.440 65 S HA -0.093 4.377 4.470 0.000 0.000 0.238 65 S C 1.756 176.241 174.600 -0.192 0.000 1.010 65 S CA 0.922 58.779 58.200 -0.572 0.000 0.972 65 S CB 0.061 63.083 63.200 -0.297 0.000 0.774 65 S HN 0.709 nan 8.310 nan 0.000 0.501 66 G N 0.745 109.475 108.800 -0.117 0.000 2.848 66 G HA2 -0.022 3.938 3.960 0.000 0.000 0.208 66 G HA3 -0.022 3.938 3.960 0.000 0.000 0.208 66 G C 0.090 175.006 174.900 0.027 0.000 1.152 66 G CA -0.184 44.899 45.100 -0.028 0.000 0.789 66 G HN 0.387 nan 8.290 nan 0.000 0.531 67 D N 0.485 120.917 120.400 0.053 0.000 2.210 67 D HA 0.143 4.783 4.640 0.000 0.000 0.249 67 D C 1.771 178.189 176.300 0.197 0.000 1.078 67 D CA 0.115 54.205 54.000 0.149 0.000 0.875 67 D CB 1.599 42.503 40.800 0.173 0.000 1.175 67 D HN 0.123 nan 8.370 nan 0.000 0.440 68 S N 2.636 118.471 115.700 0.224 0.000 2.419 68 S HA -0.163 4.307 4.470 0.000 0.000 0.235 68 S C 1.646 176.356 174.600 0.184 0.000 1.019 68 S CA 0.936 59.258 58.200 0.204 0.000 0.982 68 S CB -0.019 63.336 63.200 0.259 0.000 0.789 68 S HN 0.494 nan 8.310 nan 0.000 0.490 69 A N 0.501 123.469 122.820 0.247 0.000 2.238 69 A HA 0.234 4.554 4.320 0.000 0.000 0.210 69 A C 1.718 179.383 177.584 0.134 0.000 1.179 69 A CA 0.670 52.807 52.037 0.167 0.000 0.827 69 A CB -0.841 18.317 19.000 0.263 0.000 0.856 69 A HN 0.648 nan 8.150 nan 0.000 0.488 70 H N -0.077 119.044 119.070 0.086 0.000 2.319 70 H HA -0.163 4.393 4.556 0.000 0.000 0.297 70 H C 1.693 177.035 175.328 0.023 0.000 1.097 70 H CA 2.202 58.280 56.048 0.049 0.000 1.285 70 H CB -0.132 29.657 29.762 0.045 0.000 1.368 70 H HN 0.295 nan 8.280 nan 0.000 0.495 71 L N 0.003 121.239 121.223 0.022 0.000 2.042 71 L HA -0.163 4.178 4.340 0.000 0.000 0.210 71 L C 2.461 179.273 176.870 -0.095 0.000 1.076 71 L CA 2.210 57.024 54.840 -0.043 0.000 0.749 71 L CB -0.984 41.090 42.059 0.025 0.000 0.893 71 L HN 0.390 nan 8.230 nan 0.000 0.432 72 T N -0.864 113.645 114.554 -0.075 0.000 2.867 72 T HA -0.151 4.199 4.350 0.000 0.000 0.268 72 T C 1.794 176.430 174.700 -0.107 0.000 1.057 72 T CA 1.142 63.187 62.100 -0.092 0.000 1.136 72 T CB -0.234 68.577 68.868 -0.095 0.000 0.874 72 T HN 0.187 nan 8.240 nan 0.000 0.466 73 L N 0.881 122.029 121.223 -0.125 0.000 2.056 73 L HA 0.026 4.366 4.340 0.000 0.000 0.207 73 L C 2.119 178.891 176.870 -0.164 0.000 1.078 73 L CA 1.639 56.398 54.840 -0.135 0.000 0.749 73 L CB -0.596 41.376 42.059 -0.144 0.000 0.901 73 L HN 0.126 nan 8.230 nan 0.000 0.433 74 M N -0.470 118.992 119.600 -0.231 0.000 2.159 74 M HA -0.216 4.264 4.480 0.000 0.000 0.263 74 M C 2.298 178.533 176.300 -0.108 0.000 1.063 74 M CA 1.618 56.810 55.300 -0.180 0.000 1.110 74 M CB -1.112 31.374 32.600 -0.190 0.000 1.374 74 M HN 0.341 nan 8.290 nan 0.000 0.411 75 K N 0.517 120.857 120.400 -0.101 0.000 2.103 75 K HA -0.067 4.253 4.320 0.000 0.000 0.204 75 K C 0.267 176.822 176.600 -0.075 0.000 1.052 75 K CA 0.970 57.209 56.287 -0.080 0.000 0.945 75 K CB 0.362 32.813 32.500 -0.082 0.000 0.722 75 K HN 0.220 nan 8.250 nan 0.000 0.443 76 R N 0.513 120.964 120.500 -0.082 0.000 2.639 76 R HA 0.169 4.509 4.340 0.000 0.000 0.273 76 R C -2.281 173.978 176.300 -0.068 0.000 1.732 76 R CA -1.247 54.810 56.100 -0.072 0.000 1.586 76 R CB 1.477 31.730 30.300 -0.078 0.000 1.263 76 R HN 0.146 nan 8.270 nan 0.000 0.615 77 P HA -0.223 nan 4.420 nan 0.000 0.223 77 P C 0.781 178.056 177.300 -0.041 0.000 1.144 77 P CA 1.244 64.312 63.100 -0.054 0.000 0.783 77 P CB 0.428 32.100 31.700 -0.047 0.000 0.771 78 E N 0.591 120.766 120.200 -0.042 0.000 2.482 78 E HA -0.058 4.293 4.350 0.000 0.000 0.196 78 E C 1.381 177.956 176.600 -0.041 0.000 1.047 78 E CA 0.360 56.739 56.400 -0.036 0.000 0.869 78 E CB -0.780 28.898 29.700 -0.036 0.000 0.836 78 E HN 0.344 nan 8.360 nan 0.000 0.520 79 L N 0.910 122.104 121.223 -0.048 0.000 2.685 79 L HA 0.286 4.626 4.340 0.000 0.000 0.233 79 L C 1.969 178.819 176.870 -0.033 0.000 1.173 79 L CA 0.073 54.883 54.840 -0.050 0.000 0.961 79 L CB 0.146 42.165 42.059 -0.066 0.000 1.217 79 L HN 0.155 nan 8.230 nan 0.000 0.478 80 G N 0.453 109.238 108.800 -0.025 0.000 2.491 80 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 80 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 80 G C 1.464 176.365 174.900 0.000 0.000 1.180 80 G CA 1.095 46.190 45.100 -0.009 0.000 0.774 80 G HN 0.188 nan 8.290 nan 0.000 0.562 81 V N 0.755 120.661 119.914 -0.013 0.000 2.343 81 V HA -0.172 3.948 4.120 0.000 0.000 0.247 81 V C 3.161 179.257 176.094 0.003 0.000 1.051 81 V CA 2.333 64.625 62.300 -0.014 0.000 1.036 81 V CB -0.884 30.916 31.823 -0.039 0.000 0.654 81 V HN 0.407 nan 8.190 nan 0.000 0.451 82 T N 0.560 115.107 114.554 -0.011 0.000 2.708 82 T HA -0.135 4.215 4.350 0.000 0.000 0.266 82 T C 1.870 176.582 174.700 0.021 0.000 1.037 82 T CA 1.578 63.669 62.100 -0.016 0.000 1.146 82 T CB -0.305 68.530 68.868 -0.055 0.000 0.865 82 T HN 0.315 nan 8.240 nan 0.000 0.435 83 L N 0.662 121.906 121.223 0.035 0.000 2.131 83 L HA -0.097 4.244 4.340 0.000 0.000 0.210 83 L C 2.867 179.896 176.870 0.265 0.000 1.092 83 L CA 1.085 55.987 54.840 0.102 0.000 0.759 83 L CB -1.015 41.091 42.059 0.077 0.000 0.903 83 L HN 0.288 nan 8.230 nan 0.000 0.435 84 T N -0.603 114.056 114.554 0.175 0.000 2.777 84 T HA -0.212 4.138 4.350 0.000 0.000 0.266 84 T C 1.918 176.750 174.700 0.221 0.000 1.040 84 T CA 1.373 63.565 62.100 0.154 0.000 1.141 84 T CB -0.074 68.813 68.868 0.031 0.000 0.868 84 T HN 0.241 nan 8.240 nan 0.000 0.444 85 K N 0.996 121.483 120.400 0.145 0.000 2.103 85 K HA -0.009 4.311 4.320 0.000 0.000 0.207 85 K C 2.126 178.810 176.600 0.141 0.000 1.048 85 K CA 1.047 57.386 56.287 0.088 0.000 0.930 85 K CB -0.365 32.111 32.500 -0.040 0.000 0.716 85 K HN 0.280 nan 8.250 nan 0.000 0.444 86 L N 0.341 121.700 121.223 0.227 0.000 2.261 86 L HA -0.183 4.158 4.340 0.000 0.000 0.216 86 L C 1.714 178.882 176.870 0.497 0.000 1.114 86 L CA 1.064 56.111 54.840 0.346 0.000 0.777 86 L CB -0.549 41.608 42.059 0.163 0.000 0.910 86 L HN 0.334 nan 8.230 nan 0.000 0.440 87 H N -0.900 118.356 119.070 0.310 0.000 2.561 87 H HA -0.131 4.426 4.556 0.000 0.000 0.278 87 H C 2.340 177.755 175.328 0.145 0.000 1.014 87 H CA 1.240 57.375 56.048 0.145 0.000 1.211 87 H CB -0.299 29.506 29.762 0.071 0.000 1.365 87 H HN 0.593 nan 8.280 nan 0.000 0.594 88 C N -1.349 118.120 119.300 0.282 0.000 2.419 88 C HA -0.128 4.332 4.460 0.000 0.000 0.281 88 C C 2.336 177.456 174.990 0.217 0.000 1.336 88 C CA -0.173 58.967 59.018 0.203 0.000 1.770 88 C CB -1.141 26.613 27.740 0.023 0.000 1.929 88 C HN 0.647 nan 8.230 nan 0.000 0.509 89 W N 1.688 123.103 121.300 0.191 0.000 2.800 89 W HA 0.078 4.738 4.660 0.000 0.000 0.249 89 W C 2.037 178.650 176.519 0.157 0.000 1.294 89 W CA 0.988 58.504 57.345 0.285 0.000 1.402 89 W CB -0.384 29.226 29.460 0.250 0.000 1.126 89 W HN 0.419 nan 8.180 nan 0.000 0.652 90 S N 0.418 116.206 115.700 0.146 0.000 2.603 90 S HA 0.081 4.551 4.470 0.000 0.000 0.220 90 S C 1.033 175.666 174.600 0.055 0.000 0.967 90 S CA 0.179 58.356 58.200 -0.038 0.000 0.920 90 S CB -0.206 62.821 63.200 -0.288 0.000 0.773 90 S HN 0.067 nan 8.310 nan 0.000 0.529 91 L N 3.202 124.512 121.223 0.146 0.000 2.533 91 L HA 0.104 4.444 4.340 0.000 0.000 0.239 91 L C 1.659 178.570 176.870 0.067 0.000 1.376 91 L CA -0.173 54.742 54.840 0.125 0.000 1.240 91 L CB -0.933 41.295 42.059 0.282 0.000 1.487 91 L HN 0.295 nan 8.230 nan 0.000 0.419 92 T N -3.523 111.047 114.554 0.027 0.000 3.077 92 T HA -0.189 4.162 4.350 0.000 0.000 0.269 92 T C 1.677 176.334 174.700 -0.072 0.000 1.146 92 T CA 0.676 62.784 62.100 0.014 0.000 1.091 92 T CB -0.109 68.775 68.868 0.028 0.000 0.892 92 T HN 0.616 nan 8.240 nan 0.000 0.533 93 Q N 0.173 119.841 119.800 -0.219 0.000 2.436 93 Q HA -0.012 4.328 4.340 0.000 0.000 0.209 93 Q C -0.248 175.514 176.000 -0.397 0.000 0.965 93 Q CA 0.566 56.156 55.803 -0.355 0.000 0.910 93 Q CB -0.521 27.904 28.738 -0.522 0.000 0.980 93 Q HN 0.724 nan 8.270 nan 0.000 0.491 94 Y N 0.878 121.168 120.300 -0.016 0.000 2.409 94 Y HA 0.199 4.750 4.550 0.000 0.000 0.339 94 Y C 1.453 177.321 175.900 -0.054 0.000 1.033 94 Y CA -0.430 57.641 58.100 -0.049 0.000 1.094 94 Y CB 1.966 40.383 38.460 -0.071 0.000 1.210 94 Y HN 0.062 nan 8.280 nan 0.000 0.456 95 S N 1.095 116.857 115.700 0.103 0.000 2.458 95 S HA 0.089 4.559 4.470 0.000 0.000 0.223 95 S C 0.263 174.864 174.600 0.001 0.000 1.019 95 S CA 0.251 58.477 58.200 0.042 0.000 0.937 95 S CB 0.267 63.483 63.200 0.027 0.000 0.788 95 S HN 0.661 nan 8.310 nan 0.000 0.511 96 K N -0.540 119.840 120.400 -0.034 0.000 2.557 96 K HA 0.560 4.880 4.320 0.000 0.000 0.257 96 K C -2.070 174.427 176.600 -0.172 0.000 0.933 96 K CA -0.717 55.500 56.287 -0.117 0.000 0.820 96 K CB 1.746 34.247 32.500 0.001 0.000 1.330 96 K HN 0.285 nan 8.250 nan 0.000 0.432 97 C N 1.764 120.757 119.300 -0.512 0.000 3.080 97 C HA 0.629 5.089 4.460 0.000 0.000 0.307 97 C C -0.828 173.808 174.990 -0.591 0.000 1.311 97 C CA -0.831 57.873 59.018 -0.524 0.000 1.533 97 C CB 1.689 29.011 27.740 -0.697 0.000 1.970 97 C HN 0.531 nan 8.230 nan 0.000 0.467 98 V N 1.881 121.475 119.914 -0.533 0.000 2.350 98 V HA 0.329 4.449 4.120 0.000 0.000 0.285 98 V C -0.530 175.417 176.094 -0.245 0.000 1.014 98 V CA -0.153 61.849 62.300 -0.498 0.000 0.831 98 V CB 0.866 32.220 31.823 -0.781 0.000 1.000 98 V HN 0.725 nan 8.190 nan 0.000 0.433 99 F N 6.386 126.071 119.950 -0.441 0.000 2.412 99 F HA 0.675 5.202 4.527 0.000 0.000 0.348 99 F C 0.121 175.669 175.800 -0.419 0.000 1.102 99 F CA -0.124 57.551 58.000 -0.541 0.000 1.196 99 F CB 0.888 39.134 39.000 -1.256 0.000 1.144 99 F HN 0.350 nan 8.300 nan 0.000 0.541 100 M N 5.347 124.492 119.600 -0.759 0.000 2.213 100 M HA 0.214 4.694 4.480 0.000 0.000 0.286 100 M C -1.218 174.871 176.300 -0.351 0.000 1.008 100 M CA -0.945 54.163 55.300 -0.320 0.000 0.937 100 M CB 1.777 34.291 32.600 -0.143 0.000 1.600 100 M HN 0.435 nan 8.290 nan 0.000 0.450 101 D N 1.668 122.086 120.400 0.031 0.000 2.400 101 D HA 0.139 4.779 4.640 0.000 0.000 0.238 101 D C 0.926 177.339 176.300 0.188 0.000 1.157 101 D CA 0.246 54.374 54.000 0.215 0.000 0.889 101 D CB 1.205 42.192 40.800 0.311 0.000 1.199 101 D HN 0.775 nan 8.370 nan 0.000 0.436 102 A N 1.779 124.774 122.820 0.292 0.000 2.225 102 A HA -0.155 4.165 4.320 0.000 0.000 0.215 102 A C 0.887 178.775 177.584 0.506 0.000 1.164 102 A CA 1.006 53.255 52.037 0.354 0.000 0.710 102 A CB -0.240 18.990 19.000 0.384 0.000 0.780 102 A HN 0.530 nan 8.150 nan 0.000 0.473 103 D N -0.417 120.312 120.400 0.548 0.000 2.427 103 D HA 0.087 4.728 4.640 0.000 0.000 0.224 103 D C 0.536 177.167 176.300 0.552 0.000 1.157 103 D CA 0.492 54.837 54.000 0.575 0.000 0.828 103 D CB -0.846 40.256 40.800 0.502 0.000 0.974 103 D HN 0.320 nan 8.370 nan 0.000 0.498 104 T N -2.056 112.736 114.554 0.396 0.000 2.952 104 T HA 0.650 5.000 4.350 0.000 0.000 0.286 104 T C -0.501 174.378 174.700 0.299 0.000 1.024 104 T CA -1.085 61.163 62.100 0.247 0.000 1.029 104 T CB 2.047 70.935 68.868 0.033 0.000 1.094 104 T HN 0.066 nan 8.240 nan 0.000 0.515 105 L N 1.329 122.663 121.223 0.184 0.000 2.470 105 L HA 0.637 4.978 4.340 0.000 0.000 0.268 105 L C -1.239 175.656 176.870 0.042 0.000 0.964 105 L CA -0.741 54.220 54.840 0.202 0.000 0.839 105 L CB 2.071 44.389 42.059 0.432 0.000 1.276 105 L HN 0.666 nan 8.230 nan 0.000 0.403 106 V N 6.644 126.567 119.914 0.016 0.000 2.461 106 V HA 0.253 4.373 4.120 0.000 0.000 0.275 106 V C 0.947 177.009 176.094 -0.052 0.000 1.047 106 V CA -0.123 62.143 62.300 -0.057 0.000 0.955 106 V CB 1.256 33.022 31.823 -0.095 0.000 0.988 106 V HN 0.806 nan 8.190 nan 0.000 0.471 107 L N 3.914 125.018 121.223 -0.198 0.000 2.664 107 L HA 0.617 4.957 4.340 0.000 0.000 0.233 107 L C 0.687 177.111 176.870 -0.744 0.000 1.113 107 L CA 0.397 55.086 54.840 -0.251 0.000 0.896 107 L CB 0.310 42.328 42.059 -0.068 0.000 1.163 107 L HN 0.749 nan 8.230 nan 0.000 0.497 108 A N -0.212 122.128 122.820 -0.800 0.000 2.608 108 A HA 0.370 4.690 4.320 0.000 0.000 0.292 108 A C -1.170 176.211 177.584 -0.338 0.000 1.066 108 A CA -0.625 51.020 52.037 -0.652 0.000 0.676 108 A CB 0.750 19.574 19.000 -0.295 0.000 1.277 108 A HN 0.085 nan 8.150 nan 0.000 0.413 109 N N 0.118 118.755 118.700 -0.106 0.000 2.412 109 N HA 0.286 5.026 4.740 0.000 0.000 0.258 109 N C 0.471 176.025 175.510 0.072 0.000 1.236 109 N CA 0.632 53.705 53.050 0.038 0.000 0.882 109 N CB 0.111 38.652 38.487 0.090 0.000 1.066 109 N HN 0.630 nan 8.380 nan 0.000 0.465 110 I N -0.901 119.767 120.570 0.164 0.000 3.658 110 I HA 0.363 4.533 4.170 0.000 0.000 0.328 110 I C -0.240 176.105 176.117 0.381 0.000 1.567 110 I CA -0.472 61.005 61.300 0.294 0.000 1.078 110 I CB 0.558 38.748 38.000 0.317 0.000 1.267 110 I HN 0.314 nan 8.210 nan 0.000 0.495 111 D N 2.747 123.370 120.400 0.372 0.000 2.309 111 D HA -0.174 4.467 4.640 0.000 0.000 0.212 111 D C 1.641 178.137 176.300 0.326 0.000 0.968 111 D CA 1.443 55.708 54.000 0.442 0.000 0.882 111 D CB 0.029 41.013 40.800 0.306 0.000 0.918 111 D HN 0.652 nan 8.370 nan 0.000 0.503 112 D N 0.239 120.764 120.400 0.208 0.000 2.378 112 D HA -0.135 4.505 4.640 0.000 0.000 0.222 112 D C 1.998 178.303 176.300 0.009 0.000 0.980 112 D CA 0.134 54.207 54.000 0.121 0.000 0.907 112 D CB -0.607 40.264 40.800 0.118 0.000 0.899 112 D HN 0.271 nan 8.370 nan 0.000 0.527 113 L N -0.854 120.325 121.223 -0.074 0.000 2.201 113 L HA -0.032 4.308 4.340 0.000 0.000 0.212 113 L C 1.736 178.384 176.870 -0.370 0.000 1.105 113 L CA 0.602 55.254 54.840 -0.312 0.000 0.775 113 L CB -0.454 41.351 42.059 -0.422 0.000 0.913 113 L HN -0.092 nan 8.230 nan 0.000 0.440 114 F N 0.152 120.019 119.950 -0.137 0.000 2.722 114 F HA -0.105 4.422 4.527 0.000 0.000 0.298 114 F C 2.116 177.856 175.800 -0.100 0.000 1.175 114 F CA 0.645 58.555 58.000 -0.151 0.000 1.462 114 F CB -0.338 38.562 39.000 -0.167 0.000 1.111 114 F HN 0.131 nan 8.300 nan 0.000 0.592 115 E N -0.395 119.822 120.200 0.029 0.000 2.371 115 E HA -0.002 4.349 4.350 0.000 0.000 0.194 115 E C 0.964 177.550 176.600 -0.023 0.000 1.012 115 E CA 0.037 56.444 56.400 0.013 0.000 0.860 115 E CB 0.263 29.967 29.700 0.007 0.000 0.811 115 E HN 0.178 nan 8.360 nan 0.000 0.502 116 R N 1.366 121.824 120.500 -0.071 0.000 2.577 116 R HA 0.271 4.611 4.340 0.000 0.000 0.269 116 R C 0.203 176.474 176.300 -0.050 0.000 1.084 116 R CA 0.168 56.223 56.100 -0.074 0.000 1.163 116 R CB 0.471 30.696 30.300 -0.126 0.000 1.100 116 R HN 0.108 nan 8.270 nan 0.000 0.547 117 E N 0.615 120.800 120.200 -0.024 0.000 2.235 117 E HA 0.162 4.513 4.350 0.000 0.000 0.265 117 E C -0.669 175.935 176.600 0.006 0.000 0.940 117 E CA -0.770 55.632 56.400 0.004 0.000 0.819 117 E CB 1.771 31.488 29.700 0.028 0.000 1.206 117 E HN 0.412 nan 8.360 nan 0.000 0.409 118 E N 2.133 122.357 120.200 0.039 0.000 2.384 118 E HA 0.056 4.407 4.350 0.000 0.000 0.266 118 E C -1.026 175.586 176.600 0.020 0.000 1.012 118 E CA -0.372 56.050 56.400 0.038 0.000 0.901 118 E CB 0.606 30.410 29.700 0.172 0.000 0.967 118 E HN 0.188 nan 8.360 nan 0.000 0.435 119 L N 4.200 125.359 121.223 -0.107 0.000 2.305 119 L HA 0.376 4.716 4.340 0.000 0.000 0.284 119 L C -1.205 175.549 176.870 -0.194 0.000 1.013 119 L CA -0.262 54.373 54.840 -0.342 0.000 0.819 119 L CB 1.264 42.709 42.059 -1.024 0.000 1.227 119 L HN 0.467 nan 8.230 nan 0.000 0.417 120 S N 4.126 119.750 115.700 -0.127 0.000 2.454 120 S HA 0.945 5.415 4.470 0.000 0.000 0.306 120 S C -0.262 174.280 174.600 -0.096 0.000 1.100 120 S CA -0.452 57.724 58.200 -0.040 0.000 1.087 120 S CB 1.709 64.889 63.200 -0.032 0.000 1.019 120 S HN 0.898 nan 8.310 nan 0.000 0.480 121 A N 1.802 124.595 122.820 -0.046 0.000 2.612 121 A HA 0.863 5.184 4.320 0.000 0.000 0.293 121 A C -0.811 176.848 177.584 0.125 0.000 1.075 121 A CA -0.700 51.284 52.037 -0.089 0.000 0.680 121 A CB 0.678 19.377 19.000 -0.502 0.000 1.279 121 A HN 1.005 nan 8.150 nan 0.000 0.411 122 A N 1.045 123.967 122.820 0.169 0.000 2.322 122 A HA 0.766 5.086 4.320 0.000 0.000 0.269 122 A C -2.637 175.118 177.584 0.284 0.000 1.094 122 A CA -1.510 50.709 52.037 0.304 0.000 0.807 122 A CB -0.364 18.844 19.000 0.346 0.000 1.047 122 A HN 0.479 nan 8.150 nan 0.000 0.487 123 P HA 0.174 nan 4.420 nan 0.000 0.271 123 P C -0.894 176.533 177.300 0.212 0.000 1.216 123 P CA 0.053 63.359 63.100 0.343 0.000 0.776 123 P CB 0.510 32.412 31.700 0.337 0.000 0.881 124 D N 3.266 123.752 120.400 0.143 0.000 2.264 124 D HA 0.277 4.918 4.640 0.000 0.000 0.250 124 D C -2.309 174.052 176.300 0.102 0.000 1.113 124 D CA -2.262 51.829 54.000 0.150 0.000 0.871 124 D CB 0.177 41.045 40.800 0.112 0.000 1.167 124 D HN 0.151 nan 8.370 nan 0.000 0.447 125 P HA 0.272 nan 4.420 nan 0.000 0.274 125 P C 0.618 177.965 177.300 0.078 0.000 1.231 125 P CA 0.066 63.171 63.100 0.008 0.000 0.790 125 P CB 1.299 33.032 31.700 0.055 0.000 0.951 126 G N 0.434 109.268 108.800 0.056 0.000 3.400 126 G HA2 -0.192 3.768 3.960 0.000 0.000 0.209 126 G HA3 -0.192 3.768 3.960 0.000 0.000 0.209 126 G C -0.701 174.312 174.900 0.188 0.000 1.411 126 G CA -0.186 44.993 45.100 0.132 0.000 0.917 126 G HN 0.575 nan 8.290 nan 0.000 0.570 127 W N 2.624 123.944 121.300 0.033 0.000 2.423 127 W HA 0.550 5.210 4.660 0.000 0.000 0.286 127 W C -2.364 174.194 176.519 0.064 0.000 1.001 127 W CA -1.466 55.904 57.345 0.043 0.000 1.643 127 W CB 1.355 30.845 29.460 0.050 0.000 1.593 127 W HN 0.177 nan 8.180 nan 0.000 0.403 128 P HA -0.175 nan 4.420 nan 0.000 0.222 128 P C 0.770 178.223 177.300 0.255 0.000 1.142 128 P CA 1.698 64.837 63.100 0.066 0.000 0.788 128 P CB 0.332 31.996 31.700 -0.060 0.000 0.767 129 D N -2.188 118.348 120.400 0.227 0.000 2.328 129 D HA 0.038 4.679 4.640 0.000 0.000 0.226 129 D C -0.042 176.638 176.300 0.635 0.000 1.066 129 D CA 0.291 54.557 54.000 0.443 0.000 0.861 129 D CB -0.287 40.683 40.800 0.283 0.000 0.912 129 D HN 0.137 nan 8.370 nan 0.000 0.521 130 C N 0.768 120.356 119.300 0.480 0.000 2.493 130 C HA 0.556 5.017 4.460 0.000 0.000 0.326 130 C C -0.096 174.730 174.990 -0.274 0.000 1.200 130 C CA -1.221 57.859 59.018 0.103 0.000 1.739 130 C CB 0.270 28.079 27.740 0.114 0.000 2.300 130 C HN 0.224 nan 8.230 nan 0.000 0.500 131 F N 1.362 120.843 119.950 -0.783 0.000 2.377 131 F HA 0.454 4.981 4.527 0.000 0.000 0.328 131 F C 0.226 175.817 175.800 -0.349 0.000 1.094 131 F CA -0.941 56.467 58.000 -0.987 0.000 1.093 131 F CB 0.371 38.400 39.000 -1.618 0.000 1.214 131 F HN 0.537 nan 8.300 nan 0.000 0.518 132 N N 1.155 119.911 118.700 0.093 0.000 2.488 132 N HA 0.023 4.763 4.740 0.000 0.000 0.274 132 N C 0.475 176.167 175.510 0.303 0.000 1.111 132 N CA 0.298 53.454 53.050 0.177 0.000 0.974 132 N CB 1.349 39.993 38.487 0.261 0.000 1.089 132 N HN 0.862 nan 8.380 nan 0.000 0.465 133 S N 1.642 117.501 115.700 0.265 0.000 2.671 133 S HA 0.078 4.548 4.470 0.000 0.000 0.220 133 S C 1.588 176.453 174.600 0.442 0.000 0.951 133 S CA 0.009 58.431 58.200 0.370 0.000 0.932 133 S CB 0.029 63.343 63.200 0.189 0.000 0.777 133 S HN 0.631 nan 8.310 nan 0.000 0.508 134 G N 0.840 109.819 108.800 0.299 0.000 2.448 134 G HA2 0.208 4.168 3.960 0.000 0.000 0.218 134 G HA3 0.208 4.168 3.960 0.000 0.000 0.218 134 G C 0.221 175.157 174.900 0.060 0.000 1.135 134 G CA 0.528 45.665 45.100 0.062 0.000 0.784 134 G HN 0.500 nan 8.290 nan 0.000 0.543 135 V N 0.654 120.658 119.914 0.149 0.000 2.612 135 V HA 0.614 4.735 4.120 0.000 0.000 0.301 135 V C -1.253 174.946 176.094 0.175 0.000 1.059 135 V CA -0.837 61.508 62.300 0.075 0.000 0.886 135 V CB 1.350 33.192 31.823 0.032 0.000 1.007 135 V HN 0.359 nan 8.190 nan 0.000 0.426 136 F N 3.217 123.197 119.950 0.050 0.000 2.665 136 F HA 0.875 5.402 4.527 0.000 0.000 0.308 136 F C -1.189 174.592 175.800 -0.032 0.000 1.112 136 F CA -1.287 56.682 58.000 -0.052 0.000 0.972 136 F CB 1.416 40.340 39.000 -0.126 0.000 1.295 136 F HN 0.141 nan 8.300 nan 0.000 0.440 137 V N 3.708 123.672 119.914 0.083 0.000 2.407 137 V HA 0.549 4.669 4.120 0.000 0.000 0.278 137 V C -0.677 175.500 176.094 0.139 0.000 1.037 137 V CA -0.533 61.736 62.300 -0.051 0.000 0.900 137 V CB 0.550 32.265 31.823 -0.180 0.000 0.983 137 V HN 0.914 nan 8.190 nan 0.000 0.459 138 Y N 1.876 122.135 120.300 -0.070 0.000 2.677 138 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 138 Y C -0.667 175.220 175.900 -0.021 0.000 1.154 138 Y CA -1.343 56.749 58.100 -0.013 0.000 1.070 138 Y CB 1.917 40.311 38.460 -0.110 0.000 1.294 138 Y HN 0.475 nan 8.280 nan 0.000 0.475 139 Q N 2.614 122.490 119.800 0.127 0.000 2.339 139 Q HA 0.489 4.829 4.340 0.000 0.000 0.268 139 Q C -2.905 173.245 176.000 0.249 0.000 1.027 139 Q CA -2.391 53.448 55.803 0.060 0.000 0.759 139 Q CB 1.973 30.813 28.738 0.171 0.000 1.244 139 Q HN 0.455 nan 8.270 nan 0.000 0.464 140 P HA -0.022 nan 4.420 nan 0.000 0.264 140 P C -1.327 176.181 177.300 0.346 0.000 1.183 140 P CA 0.394 63.668 63.100 0.289 0.000 0.763 140 P CB 0.833 32.637 31.700 0.174 0.000 0.807 141 S N 2.103 118.083 115.700 0.466 0.000 2.563 141 S HA 0.174 4.644 4.470 0.000 0.000 0.279 141 S C 0.659 175.441 174.600 0.302 0.000 1.155 141 S CA -0.739 57.660 58.200 0.333 0.000 0.928 141 S CB 0.569 63.972 63.200 0.339 0.000 1.107 141 S HN 0.005 nan 8.310 nan 0.000 0.462 142 V N 4.819 124.850 119.914 0.196 0.000 2.343 142 V HA -0.107 4.013 4.120 0.000 0.000 0.247 142 V C 2.426 178.626 176.094 0.176 0.000 1.051 142 V CA 2.335 64.740 62.300 0.176 0.000 1.036 142 V CB -0.780 31.109 31.823 0.110 0.000 0.654 142 V HN 0.927 nan 8.190 nan 0.000 0.451 143 E N 0.041 120.319 120.200 0.130 0.000 2.058 143 E HA -0.203 4.148 4.350 0.000 0.000 0.194 143 E C 2.311 178.933 176.600 0.037 0.000 0.997 143 E CA 1.915 58.363 56.400 0.080 0.000 0.801 143 E CB -0.322 29.425 29.700 0.079 0.000 0.746 143 E HN 0.589 nan 8.360 nan 0.000 0.450 144 T N 0.408 115.001 114.554 0.065 0.000 2.746 144 T HA -0.199 4.152 4.350 0.000 0.000 0.267 144 T C 1.598 176.103 174.700 -0.325 0.000 1.039 144 T CA 1.282 63.316 62.100 -0.110 0.000 1.142 144 T CB -0.457 68.396 68.868 -0.024 0.000 0.866 144 T HN 0.276 nan 8.240 nan 0.000 0.444 145 Y N 2.922 123.095 120.300 -0.211 0.000 2.128 145 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 145 Y C 2.155 177.913 175.900 -0.237 0.000 1.154 145 Y CA 1.358 59.332 58.100 -0.210 0.000 1.149 145 Y CB -0.546 37.903 38.460 -0.019 0.000 0.976 145 Y HN 0.101 nan 8.280 nan 0.000 0.505 146 N N 0.316 118.904 118.700 -0.187 0.000 2.166 146 N HA -0.170 4.570 4.740 0.000 0.000 0.186 146 N C 1.751 177.102 175.510 -0.266 0.000 1.019 146 N CA 1.726 54.637 53.050 -0.232 0.000 0.856 146 N CB -0.432 38.022 38.487 -0.055 0.000 0.993 146 N HN 0.596 nan 8.380 nan 0.000 0.426 147 Q N 0.229 119.864 119.800 -0.275 0.000 2.119 147 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 147 Q C 2.137 177.862 176.000 -0.458 0.000 0.972 147 Q CA 0.759 56.409 55.803 -0.255 0.000 0.847 147 Q CB -0.063 28.597 28.738 -0.130 0.000 0.903 147 Q HN 0.329 nan 8.270 nan 0.000 0.433 148 L N 0.200 120.941 121.223 -0.803 0.000 2.093 148 L HA -0.185 4.155 4.340 0.000 0.000 0.208 148 L C 2.248 178.799 176.870 -0.532 0.000 1.085 148 L CA 0.842 55.164 54.840 -0.864 0.000 0.755 148 L CB -0.284 41.180 42.059 -0.991 0.000 0.904 148 L HN 0.275 nan 8.230 nan 0.000 0.435 149 L N -1.000 119.900 121.223 -0.538 0.000 2.046 149 L HA -0.274 4.066 4.340 0.000 0.000 0.208 149 L C 2.644 179.364 176.870 -0.249 0.000 1.077 149 L CA 1.300 55.886 54.840 -0.423 0.000 0.747 149 L CB -0.541 41.212 42.059 -0.510 0.000 0.896 149 L HN 0.350 nan 8.230 nan 0.000 0.432 150 H N -0.670 118.234 119.070 -0.276 0.000 2.353 150 H HA -0.155 4.401 4.556 0.000 0.000 0.300 150 H C 2.074 177.313 175.328 -0.147 0.000 1.090 150 H CA 1.953 57.895 56.048 -0.176 0.000 1.327 150 H CB 0.043 29.722 29.762 -0.138 0.000 1.383 150 H HN 0.018 nan 8.280 nan 0.000 0.508 151 V N 0.540 120.385 119.914 -0.114 0.000 2.358 151 V HA -0.225 3.895 4.120 0.000 0.000 0.246 151 V C 2.702 178.695 176.094 -0.169 0.000 1.047 151 V CA 1.508 63.740 62.300 -0.114 0.000 1.035 151 V CB -1.174 30.623 31.823 -0.043 0.000 0.658 151 V HN 0.684 nan 8.190 nan 0.000 0.452 152 A N -0.579 122.121 122.820 -0.201 0.000 1.902 152 A HA -0.244 4.076 4.320 0.000 0.000 0.217 152 A C 2.564 180.046 177.584 -0.171 0.000 1.181 152 A CA 2.326 54.255 52.037 -0.181 0.000 0.623 152 A CB -0.742 18.141 19.000 -0.194 0.000 0.818 152 A HN 0.488 nan 8.150 nan 0.000 0.443 153 S N -0.916 114.660 115.700 -0.207 0.000 2.345 153 S HA -0.147 4.323 4.470 0.000 0.000 0.220 153 S C 2.020 176.497 174.600 -0.206 0.000 1.031 153 S CA 1.506 59.586 58.200 -0.201 0.000 0.996 153 S CB -0.329 62.736 63.200 -0.225 0.000 0.882 153 S HN 0.557 nan 8.310 nan 0.000 0.445 154 E N 0.876 120.907 120.200 -0.281 0.000 2.028 154 E HA -0.067 4.283 4.350 0.000 0.000 0.190 154 E C 2.333 178.850 176.600 -0.137 0.000 0.984 154 E CA 1.215 57.478 56.400 -0.228 0.000 0.800 154 E CB -0.391 29.128 29.700 -0.302 0.000 0.758 154 E HN 0.686 nan 8.360 nan 0.000 0.448 155 Q N -0.543 119.185 119.800 -0.120 0.000 2.324 155 Q HA 0.224 4.564 4.340 0.000 0.000 0.207 155 Q C 1.025 176.985 176.000 -0.067 0.000 0.928 155 Q CA 0.488 56.248 55.803 -0.072 0.000 0.890 155 Q CB 0.878 29.590 28.738 -0.044 0.000 1.001 155 Q HN 0.254 nan 8.270 nan 0.000 0.517 156 G N 1.306 110.052 108.800 -0.091 0.000 2.512 156 G HA2 -0.257 3.704 3.960 0.000 0.000 0.240 156 G HA3 -0.257 3.704 3.960 0.000 0.000 0.240 156 G C -0.511 174.335 174.900 -0.090 0.000 1.246 156 G CA -0.138 44.907 45.100 -0.091 0.000 0.919 156 G HN 0.277 nan 8.290 nan 0.000 0.577 157 S N -0.592 115.049 115.700 -0.100 0.000 2.532 157 S HA 0.628 5.099 4.470 0.000 0.000 0.299 157 S C 0.846 175.374 174.600 -0.120 0.000 1.105 157 S CA 0.455 58.559 58.200 -0.160 0.000 1.018 157 S CB 0.969 64.035 63.200 -0.224 0.000 1.021 157 S HN 1.703 nan 8.310 nan 0.000 0.483 158 F N 3.742 123.629 119.950 -0.104 0.000 2.502 158 F HA 0.164 4.691 4.527 0.000 0.000 0.298 158 F C 1.710 177.443 175.800 -0.111 0.000 1.111 158 F CA 0.909 58.842 58.000 -0.112 0.000 1.445 158 F CB -0.593 38.326 39.000 -0.135 0.000 1.081 158 F HN 0.520 nan 8.300 nan 0.000 0.558 159 S N -1.090 114.344 115.700 -0.443 0.000 2.511 159 S HA 0.478 4.949 4.470 0.000 0.000 0.214 159 S C 1.754 176.253 174.600 -0.169 0.000 0.997 159 S CA 0.231 58.258 58.200 -0.288 0.000 0.908 159 S CB -0.097 62.820 63.200 -0.472 0.000 0.803 159 S HN 0.963 nan 8.310 nan 0.000 0.504 160 G N 0.093 108.793 108.800 -0.166 0.000 2.176 160 G HA2 -0.046 3.914 3.960 0.000 0.000 0.253 160 G HA3 -0.046 3.914 3.960 0.000 0.000 0.253 160 G C 0.431 175.264 174.900 -0.112 0.000 0.979 160 G CA 0.012 45.048 45.100 -0.107 0.000 0.641 160 G HN 1.229 nan 8.290 nan 0.000 0.530 161 G N -0.687 108.019 108.800 -0.156 0.000 3.176 161 G HA2 0.598 4.558 3.960 0.000 0.000 0.272 161 G HA3 0.598 4.558 3.960 0.000 0.000 0.272 161 G C 0.609 175.411 174.900 -0.164 0.000 1.349 161 G CA 0.706 45.730 45.100 -0.126 0.000 0.953 161 G HN 0.365 nan 8.290 nan 0.000 0.559 162 D N -1.008 119.323 120.400 -0.116 0.000 2.219 162 D HA -0.184 4.456 4.640 0.000 0.000 0.205 162 D C 1.778 177.973 176.300 -0.174 0.000 0.970 162 D CA 1.025 54.953 54.000 -0.121 0.000 0.851 162 D CB 0.037 40.801 40.800 -0.060 0.000 0.943 162 D HN 0.490 nan 8.370 nan 0.000 0.488 163 Q N 1.029 120.711 119.800 -0.198 0.000 2.050 163 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 163 Q C 2.363 178.067 176.000 -0.493 0.000 0.980 163 Q CA 2.082 57.714 55.803 -0.286 0.000 0.840 163 Q CB -0.387 28.218 28.738 -0.223 0.000 0.898 163 Q HN 0.380 nan 8.270 nan 0.000 0.424 164 G N 1.019 109.391 108.800 -0.713 0.000 2.421 164 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 164 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 164 G C 1.322 175.862 174.900 -0.600 0.000 1.171 164 G CA 0.897 45.202 45.100 -1.325 0.000 0.775 164 G HN 0.390 nan 8.290 nan 0.000 0.543 165 L N 0.545 121.548 121.223 -0.367 0.000 2.017 165 L HA 0.091 4.431 4.340 0.000 0.000 0.208 165 L C 2.700 179.506 176.870 -0.107 0.000 1.073 165 L CA 1.426 56.151 54.840 -0.191 0.000 0.745 165 L CB -0.535 41.411 42.059 -0.188 0.000 0.894 165 L HN 0.215 nan 8.230 nan 0.000 0.432 166 L N -0.407 120.751 121.223 -0.107 0.000 2.083 166 L HA -0.203 4.137 4.340 0.000 0.000 0.209 166 L C 2.384 179.377 176.870 0.204 0.000 1.083 166 L CA 1.297 56.202 54.840 0.108 0.000 0.752 166 L CB -0.788 41.353 42.059 0.136 0.000 0.899 166 L HN 0.420 nan 8.230 nan 0.000 0.433 167 N N -0.702 117.884 118.700 -0.189 0.000 2.244 167 N HA -0.121 4.619 4.740 0.000 0.000 0.183 167 N C 1.763 177.339 175.510 0.111 0.000 1.016 167 N CA 1.705 54.636 53.050 -0.198 0.000 0.866 167 N CB -0.010 38.276 38.487 -0.335 0.000 0.980 167 N HN 0.313 nan 8.380 nan 0.000 0.430 168 T N 0.681 115.308 114.554 0.122 0.000 2.777 168 T HA -0.096 4.254 4.350 0.000 0.000 0.266 168 T C 1.632 176.375 174.700 0.071 0.000 1.040 168 T CA 0.772 62.947 62.100 0.124 0.000 1.141 168 T CB -0.334 68.609 68.868 0.125 0.000 0.868 168 T HN 0.197 nan 8.240 nan 0.000 0.444 169 F N 0.772 120.650 119.950 -0.119 0.000 2.098 169 F HA 0.157 4.684 4.527 0.000 0.000 0.294 169 F C 0.472 176.083 175.800 -0.315 0.000 1.107 169 F CA 0.923 58.736 58.000 -0.312 0.000 1.234 169 F CB -0.023 38.633 39.000 -0.574 0.000 1.002 169 F HN 0.054 nan 8.300 nan 0.000 0.472 170 F N 2.220 122.286 119.950 0.194 0.000 2.606 170 F HA 0.154 4.681 4.527 0.000 0.000 0.347 170 F C 1.002 176.958 175.800 0.260 0.000 1.207 170 F CA -0.655 57.456 58.000 0.185 0.000 1.306 170 F CB -0.585 38.604 39.000 0.315 0.000 1.657 170 F HN 0.101 nan 8.300 nan 0.000 0.606 171 N N -0.592 118.235 118.700 0.211 0.000 2.461 171 N HA -0.127 4.613 4.740 0.000 0.000 0.188 171 N C 1.321 176.974 175.510 0.238 0.000 1.134 171 N CA 0.810 53.989 53.050 0.214 0.000 0.878 171 N CB -0.380 38.160 38.487 0.088 0.000 0.972 171 N HN 0.348 nan 8.380 nan 0.000 0.456 172 S N -2.034 113.815 115.700 0.248 0.000 2.548 172 S HA 0.019 4.489 4.470 0.000 0.000 0.215 172 S C 1.484 176.250 174.600 0.277 0.000 0.976 172 S CA -0.620 57.702 58.200 0.204 0.000 0.908 172 S CB -0.746 62.535 63.200 0.133 0.000 0.781 172 S HN 0.493 nan 8.310 nan 0.000 0.519 173 W N 2.843 124.277 121.300 0.224 0.000 2.304 173 W HA -0.239 4.421 4.660 0.000 0.000 0.315 173 W C 2.367 179.068 176.519 0.304 0.000 1.233 173 W CA 2.223 59.719 57.345 0.251 0.000 1.261 173 W CB -0.666 29.002 29.460 0.346 0.000 1.150 173 W HN 0.375 nan 8.180 nan 0.000 0.494 174 A N -0.831 122.209 122.820 0.367 0.000 1.972 174 A HA -0.163 4.157 4.320 0.000 0.000 0.219 174 A C 1.849 179.424 177.584 -0.016 0.000 1.169 174 A CA 2.483 54.598 52.037 0.130 0.000 0.635 174 A CB -1.305 17.892 19.000 0.328 0.000 0.810 174 A HN 0.436 nan 8.150 nan 0.000 0.446 175 T N -4.621 109.944 114.554 0.018 0.000 3.044 175 T HA 0.315 4.665 4.350 0.000 0.000 0.260 175 T C 0.187 174.854 174.700 -0.055 0.000 1.019 175 T CA 0.449 62.531 62.100 -0.029 0.000 0.921 175 T CB 0.145 69.020 68.868 0.013 0.000 1.053 175 T HN 0.137 nan 8.240 nan 0.000 0.533 176 T N 2.580 117.100 114.554 -0.057 0.000 2.921 176 T HA 0.508 4.858 4.350 0.000 0.000 0.297 176 T C -1.475 173.181 174.700 -0.073 0.000 1.013 176 T CA -0.490 61.582 62.100 -0.046 0.000 0.990 176 T CB 1.633 70.511 68.868 0.015 0.000 1.023 176 T HN 0.210 nan 8.240 nan 0.000 0.447 177 D N 1.491 121.844 120.400 -0.079 0.000 4.621 177 D HA -0.147 4.493 4.640 0.000 0.000 0.241 177 D C 0.504 176.732 176.300 -0.121 0.000 1.065 177 D CA 0.041 53.998 54.000 -0.071 0.000 1.247 177 D CB -0.391 40.400 40.800 -0.016 0.000 0.793 177 D HN 0.553 nan 8.370 nan 0.000 0.391 178 I N 3.944 124.416 120.570 -0.164 0.000 2.567 178 I HA -0.175 3.995 4.170 0.000 0.000 0.257 178 I C 2.298 178.363 176.117 -0.087 0.000 1.184 178 I CA 1.189 62.355 61.300 -0.223 0.000 1.451 178 I CB 0.015 37.892 38.000 -0.205 0.000 1.089 178 I HN 0.359 nan 8.210 nan 0.000 0.441 179 R N 0.373 120.847 120.500 -0.043 0.000 2.189 179 R HA -0.088 4.253 4.340 0.000 0.000 0.223 179 R C 1.805 178.123 176.300 0.030 0.000 1.092 179 R CA 0.789 56.884 56.100 -0.008 0.000 0.989 179 R CB -0.384 29.908 30.300 -0.013 0.000 0.876 179 R HN 0.432 nan 8.270 nan 0.000 0.457 180 K N -0.247 120.187 120.400 0.058 0.000 2.487 180 K HA 0.025 4.345 4.320 0.000 0.000 0.192 180 K C 0.165 176.938 176.600 0.288 0.000 1.027 180 K CA 0.194 56.562 56.287 0.134 0.000 1.054 180 K CB 0.163 32.751 32.500 0.146 0.000 0.824 180 K HN 0.268 nan 8.250 nan 0.000 0.510 181 H N 1.403 120.497 119.070 0.040 0.000 2.872 181 H HA 0.150 4.706 4.556 0.000 0.000 0.273 181 H C -0.305 175.116 175.328 0.156 0.000 1.205 181 H CA -0.429 55.713 56.048 0.157 0.000 1.342 181 H CB 0.374 30.092 29.762 -0.074 0.000 1.469 181 H HN -0.018 nan 8.280 nan 0.000 0.487 182 L N 5.952 127.328 121.223 0.254 0.000 2.416 182 L HA 0.129 4.469 4.340 0.000 0.000 0.272 182 L C -1.940 175.073 176.870 0.237 0.000 1.161 182 L CA -1.877 53.035 54.840 0.120 0.000 0.845 182 L CB 0.210 42.292 42.059 0.039 0.000 1.119 182 L HN 0.348 nan 8.230 nan 0.000 0.464 183 P HA -0.097 nan 4.420 nan 0.000 0.265 183 P C 0.452 177.994 177.300 0.402 0.000 1.187 183 P CA 0.216 63.513 63.100 0.328 0.000 0.766 183 P CB 0.370 32.291 31.700 0.370 0.000 0.820 184 F N 3.657 123.704 119.950 0.162 0.000 2.236 184 F HA -0.204 4.323 4.527 0.000 0.000 0.302 184 F C 1.726 177.592 175.800 0.109 0.000 1.073 184 F CA 0.836 58.916 58.000 0.134 0.000 1.336 184 F CB -0.071 38.984 39.000 0.091 0.000 1.040 184 F HN 0.263 nan 8.300 nan 0.000 0.507 185 I N -2.686 117.916 120.570 0.054 0.000 2.916 185 I HA -0.227 3.943 4.170 0.000 0.000 0.267 185 I C 1.105 177.072 176.117 -0.249 0.000 1.263 185 I CA 1.100 62.309 61.300 -0.153 0.000 1.471 185 I CB -0.988 36.929 38.000 -0.140 0.000 1.089 185 I HN 0.051 nan 8.210 nan 0.000 0.468 186 Y N 1.273 121.536 120.300 -0.061 0.000 2.466 186 Y HA 0.199 4.749 4.550 0.000 0.000 0.272 186 Y C 0.746 176.598 175.900 -0.080 0.000 1.169 186 Y CA 0.028 58.097 58.100 -0.052 0.000 1.285 186 Y CB 0.198 38.658 38.460 -0.001 0.000 1.078 186 Y HN 0.323 nan 8.280 nan 0.000 0.523 187 N N 0.349 119.028 118.700 -0.035 0.000 2.820 187 N HA 0.025 4.765 4.740 0.000 0.000 0.209 187 N C -1.959 173.369 175.510 -0.303 0.000 1.406 187 N CA -0.183 52.822 53.050 -0.076 0.000 0.916 187 N CB -0.364 38.166 38.487 0.071 0.000 1.532 187 N HN 0.027 nan 8.380 nan 0.000 0.559 188 L N 1.595 122.529 121.223 -0.483 0.000 2.385 188 L HA 0.399 4.739 4.340 0.000 0.000 0.281 188 L C 0.454 177.050 176.870 -0.456 0.000 1.106 188 L CA 0.220 54.596 54.840 -0.774 0.000 0.856 188 L CB 0.561 42.270 42.059 -0.584 0.000 1.186 188 L HN 0.356 nan 8.230 nan 0.000 0.453 189 S N 2.423 117.927 115.700 -0.326 0.000 2.525 189 S HA 0.035 4.505 4.470 0.000 0.000 0.285 189 S C 1.537 176.056 174.600 -0.134 0.000 1.283 189 S CA 0.139 58.294 58.200 -0.075 0.000 1.072 189 S CB 0.465 63.763 63.200 0.162 0.000 0.867 189 S HN 0.892 nan 8.310 nan 0.000 0.492 190 S N 5.767 121.361 115.700 -0.176 0.000 2.399 190 S HA -0.130 4.340 4.470 0.000 0.000 0.231 190 S C 1.718 176.291 174.600 -0.046 0.000 1.022 190 S CA 1.214 59.345 58.200 -0.115 0.000 0.983 190 S CB -0.692 62.489 63.200 -0.032 0.000 0.803 190 S HN 0.800 nan 8.310 nan 0.000 0.480 191 I N 1.940 122.445 120.570 -0.110 0.000 2.142 191 I HA -0.161 4.009 4.170 0.000 0.000 0.240 191 I C 2.739 178.567 176.117 -0.482 0.000 1.078 191 I CA 1.412 62.453 61.300 -0.431 0.000 1.343 191 I CB -0.727 37.164 38.000 -0.182 0.000 1.046 191 I HN 0.295 nan 8.210 nan 0.000 0.405 192 S N 0.861 116.521 115.700 -0.067 0.000 2.400 192 S HA -0.141 4.329 4.470 0.000 0.000 0.232 192 S C 1.943 176.598 174.600 0.092 0.000 1.025 192 S CA 1.278 59.588 58.200 0.184 0.000 0.993 192 S CB -0.375 63.056 63.200 0.385 0.000 0.808 192 S HN 0.333 nan 8.310 nan 0.000 0.478 193 I N 0.632 121.141 120.570 -0.101 0.000 2.133 193 I HA -0.193 3.977 4.170 0.000 0.000 0.238 193 I C 2.423 178.377 176.117 -0.271 0.000 1.074 193 I CA 1.507 62.596 61.300 -0.352 0.000 1.342 193 I CB -0.528 37.190 38.000 -0.470 0.000 1.053 193 I HN 0.448 nan 8.210 nan 0.000 0.404 194 Y N 0.965 121.179 120.300 -0.145 0.000 2.516 194 Y HA -0.019 4.531 4.550 0.000 0.000 0.291 194 Y C 2.398 178.261 175.900 -0.063 0.000 1.131 194 Y CA 0.477 58.522 58.100 -0.092 0.000 1.281 194 Y CB -1.113 37.315 38.460 -0.052 0.000 1.013 194 Y HN 0.173 nan 8.280 nan 0.000 0.554 195 S N -0.544 114.925 115.700 -0.385 0.000 2.339 195 S HA 0.030 4.500 4.470 0.000 0.000 0.213 195 S C 0.188 174.582 174.600 -0.343 0.000 1.033 195 S CA 0.067 58.027 58.200 -0.399 0.000 0.950 195 S CB -1.205 61.616 63.200 -0.631 0.000 0.893 195 S HN 0.305 nan 8.310 nan 0.000 0.492 196 Y N 2.353 122.646 120.300 -0.012 0.000 2.691 196 Y HA 0.479 5.030 4.550 0.000 0.000 0.338 196 Y C 0.933 176.916 175.900 0.138 0.000 1.148 196 Y CA -0.837 57.304 58.100 0.068 0.000 1.430 196 Y CB 0.506 39.016 38.460 0.084 0.000 1.303 196 Y HN 0.172 nan 8.280 nan 0.000 0.499 197 L N 5.477 126.818 121.223 0.198 0.000 2.005 197 L HA -0.042 4.298 4.340 0.000 0.000 0.207 197 L C -0.596 176.414 176.870 0.232 0.000 1.072 197 L CA 1.642 56.618 54.840 0.226 0.000 0.744 197 L CB -1.213 40.933 42.059 0.145 0.000 0.895 197 L HN 0.343 nan 8.230 nan 0.000 0.433 198 P HA -0.195 nan 4.420 nan 0.000 0.214 198 P C 1.538 178.886 177.300 0.080 0.000 1.163 198 P CA 2.238 65.399 63.100 0.102 0.000 0.889 198 P CB -0.247 31.509 31.700 0.095 0.000 0.790 199 A N -1.100 121.824 122.820 0.173 0.000 1.908 199 A HA -0.216 4.104 4.320 0.000 0.000 0.218 199 A C 2.187 179.905 177.584 0.224 0.000 1.181 199 A CA 1.657 53.822 52.037 0.214 0.000 0.627 199 A CB -1.832 17.361 19.000 0.321 0.000 0.818 199 A HN 0.172 nan 8.150 nan 0.000 0.445 200 F N 0.773 120.821 119.950 0.164 0.000 2.113 200 F HA -0.106 4.421 4.527 0.000 0.000 0.297 200 F C 2.072 177.913 175.800 0.068 0.000 1.103 200 F CA 2.063 60.161 58.000 0.165 0.000 1.248 200 F CB -0.325 38.784 39.000 0.182 0.000 0.999 200 F HN 0.120 nan 8.300 nan 0.000 0.475 201 K N 0.083 120.433 120.400 -0.084 0.000 2.218 201 K HA -0.175 4.145 4.320 0.000 0.000 0.205 201 K C 2.161 178.570 176.600 -0.317 0.000 1.046 201 K CA 1.217 57.378 56.287 -0.211 0.000 0.933 201 K CB -0.445 32.028 32.500 -0.044 0.000 0.728 201 K HN 0.409 nan 8.250 nan 0.000 0.454 202 A N -0.113 122.462 122.820 -0.408 0.000 1.943 202 A HA 0.042 4.362 4.320 0.000 0.000 0.213 202 A C 1.500 178.633 177.584 -0.752 0.000 1.181 202 A CA 0.792 52.417 52.037 -0.688 0.000 0.653 202 A CB -0.063 18.294 19.000 -1.071 0.000 0.833 202 A HN 0.255 nan 8.150 nan 0.000 0.451 203 F N -1.599 118.307 119.950 -0.074 0.000 2.784 203 F HA 0.259 4.786 4.527 0.000 0.000 0.323 203 F C 2.261 177.999 175.800 -0.103 0.000 1.085 203 F CA 0.093 58.065 58.000 -0.048 0.000 1.196 203 F CB -0.039 38.984 39.000 0.039 0.000 1.053 203 F HN 0.217 nan 8.300 nan 0.000 0.578 204 G N 0.652 109.350 108.800 -0.171 0.000 2.479 204 G HA2 -0.172 3.789 3.960 0.000 0.000 0.220 204 G HA3 -0.172 3.789 3.960 0.000 0.000 0.220 204 G C 1.764 176.570 174.900 -0.157 0.000 1.115 204 G CA 0.924 45.835 45.100 -0.316 0.000 0.757 204 G HN 0.396 nan 8.290 nan 0.000 0.560 205 A N 0.707 123.417 122.820 -0.184 0.000 2.119 205 A HA 0.046 4.366 4.320 0.000 0.000 0.217 205 A C 1.917 179.507 177.584 0.010 0.000 1.153 205 A CA 1.140 53.144 52.037 -0.054 0.000 0.692 205 A CB -0.318 18.635 19.000 -0.078 0.000 0.799 205 A HN 0.521 nan 8.150 nan 0.000 0.458 206 N N 0.166 118.873 118.700 0.012 0.000 2.336 206 N HA 0.280 5.020 4.740 0.000 0.000 0.189 206 N C 0.457 175.937 175.510 -0.050 0.000 1.113 206 N CA 0.067 53.116 53.050 -0.002 0.000 0.858 206 N CB 0.089 38.591 38.487 0.025 0.000 0.970 206 N HN 0.433 nan 8.380 nan 0.000 0.471 207 A N 1.470 124.279 122.820 -0.019 0.000 2.580 207 A HA -0.061 4.259 4.320 0.000 0.000 0.244 207 A C 0.970 178.451 177.584 -0.172 0.000 1.045 207 A CA 0.517 52.493 52.037 -0.100 0.000 0.761 207 A CB 0.301 19.261 19.000 -0.067 0.000 0.962 207 A HN 0.284 nan 8.150 nan 0.000 0.512 208 K N 1.264 121.492 120.400 -0.288 0.000 2.365 208 K HA 0.282 4.602 4.320 0.000 0.000 0.195 208 K C -0.582 175.860 176.600 -0.264 0.000 1.079 208 K CA 0.478 56.572 56.287 -0.321 0.000 0.979 208 K CB 0.709 32.893 32.500 -0.527 0.000 0.929 208 K HN 0.491 nan 8.250 nan 0.000 0.523 209 V N 1.833 121.589 119.914 -0.263 0.000 2.733 209 V HA 0.271 4.392 4.120 0.000 0.000 0.306 209 V C -0.852 175.057 176.094 -0.308 0.000 1.084 209 V CA -0.983 61.189 62.300 -0.214 0.000 0.905 209 V CB 2.313 34.063 31.823 -0.122 0.000 1.010 209 V HN -0.218 nan 8.190 nan 0.000 0.424 210 V N 3.336 123.037 119.914 -0.356 0.000 2.459 210 V HA 0.441 4.561 4.120 0.000 0.000 0.295 210 V C -0.353 175.481 176.094 -0.433 0.000 1.029 210 V CA -0.555 61.403 62.300 -0.570 0.000 0.874 210 V CB 1.605 32.877 31.823 -0.918 0.000 0.985 210 V HN 0.945 nan 8.190 nan 0.000 0.438 211 H N 4.639 123.417 119.070 -0.487 0.000 2.638 211 H HA 0.430 4.986 4.556 0.000 0.000 0.303 211 H C -1.061 174.089 175.328 -0.298 0.000 1.034 211 H CA -0.896 54.996 56.048 -0.260 0.000 1.225 211 H CB 0.621 30.321 29.762 -0.104 0.000 1.394 211 H HN 0.576 nan 8.280 nan 0.000 0.477 212 F N 6.744 126.760 119.950 0.110 0.000 2.494 212 F HA 0.116 4.643 4.527 0.000 0.000 0.351 212 F C -0.000 175.725 175.800 -0.125 0.000 1.205 212 F CA -0.200 57.771 58.000 -0.048 0.000 1.125 212 F CB 0.033 38.953 39.000 -0.133 0.000 1.268 212 F HN 0.300 nan 8.300 nan 0.000 0.593 213 L N 2.008 123.201 121.223 -0.049 0.000 2.440 213 L HA 0.882 5.222 4.340 0.000 0.000 0.262 213 L C 0.787 177.668 176.870 0.019 0.000 1.072 213 L CA -0.717 54.067 54.840 -0.093 0.000 0.798 213 L CB 1.224 43.172 42.059 -0.185 0.000 1.307 213 L HN 0.727 nan 8.230 nan 0.000 0.475 214 G N 0.130 108.940 108.800 0.018 0.000 2.710 214 G HA2 -0.190 3.770 3.960 0.000 0.000 0.668 214 G HA3 -0.190 3.770 3.960 0.000 0.000 0.668 214 G C -0.177 174.727 174.900 0.008 0.000 1.320 214 G CA -0.192 44.932 45.100 0.040 0.000 0.860 214 G HN 0.521 nan 8.290 nan 0.000 0.538 215 Q N -0.319 119.479 119.800 -0.004 0.000 2.016 215 Q HA 0.119 4.459 4.340 0.000 0.000 0.200 215 Q C 1.968 177.906 176.000 -0.104 0.000 0.978 215 Q CA 2.054 57.837 55.803 -0.032 0.000 0.833 215 Q CB -0.304 28.415 28.738 -0.031 0.000 0.895 215 Q HN 0.755 nan 8.270 nan 0.000 0.427 216 T N 2.364 116.832 114.554 -0.144 0.000 2.738 216 T HA 0.152 4.502 4.350 0.000 0.000 0.293 216 T C -0.008 174.505 174.700 -0.312 0.000 0.913 216 T CA -0.347 61.584 62.100 -0.281 0.000 1.103 216 T CB 0.480 69.121 68.868 -0.378 0.000 0.880 216 T HN -0.076 nan 8.240 nan 0.000 0.526 217 K N 4.108 124.162 120.400 -0.576 0.000 2.090 217 K HA 0.274 4.594 4.320 0.000 0.000 0.250 217 K C -1.724 174.272 176.600 -1.008 0.000 1.004 217 K CA -2.653 53.039 56.287 -0.991 0.000 0.919 217 K CB 0.513 31.907 32.500 -1.843 0.000 1.045 217 K HN 0.090 nan 8.250 nan 0.000 0.471 218 P HA -0.165 nan 4.420 nan 0.000 0.216 218 P C 0.823 177.611 177.300 -0.852 0.000 1.153 218 P CA 1.637 63.962 63.100 -1.292 0.000 0.858 218 P CB -0.108 30.040 31.700 -2.586 0.000 0.789 219 W N -1.337 119.412 121.300 -0.918 0.000 2.721 219 W HA 0.074 4.734 4.660 0.000 0.000 0.245 219 W C 1.015 177.478 176.519 -0.093 0.000 1.276 219 W CA 0.219 57.252 57.345 -0.521 0.000 1.342 219 W CB -1.849 27.310 29.460 -0.502 0.000 1.135 219 W HN -0.125 nan 8.180 nan 0.000 0.654 220 N N -0.306 118.254 118.700 -0.234 0.000 2.353 220 N HA -0.008 4.732 4.740 0.000 0.000 0.185 220 N C -0.596 174.796 175.510 -0.197 0.000 1.098 220 N CA 0.249 53.182 53.050 -0.196 0.000 0.872 220 N CB -0.314 37.935 38.487 -0.396 0.000 0.970 220 N HN 0.197 nan 8.380 nan 0.000 0.467 221 Y N 0.431 120.729 120.300 -0.003 0.000 2.374 221 Y HA 0.264 4.814 4.550 0.000 0.000 0.322 221 Y C 0.955 176.810 175.900 -0.075 0.000 1.275 221 Y CA -0.302 57.779 58.100 -0.032 0.000 1.307 221 Y CB 0.918 39.349 38.460 -0.048 0.000 1.282 221 Y HN -0.300 nan 8.280 nan 0.000 0.509 222 T N 1.865 116.422 114.554 0.005 0.000 2.767 222 T HA 0.218 4.568 4.350 0.000 0.000 0.284 222 T C -1.637 172.893 174.700 -0.283 0.000 0.973 222 T CA -0.399 61.619 62.100 -0.136 0.000 0.996 222 T CB 0.036 68.864 68.868 -0.067 0.000 0.927 222 T HN 0.383 nan 8.240 nan 0.000 0.456 223 Y N 3.144 123.031 120.300 -0.689 0.000 2.328 223 Y HA 0.343 4.894 4.550 0.000 0.000 0.336 223 Y C -0.309 175.400 175.900 -0.317 0.000 0.960 223 Y CA -1.453 56.236 58.100 -0.686 0.000 1.134 223 Y CB 0.986 38.666 38.460 -1.300 0.000 1.166 223 Y HN 0.494 nan 8.280 nan 0.000 0.464 224 D N 4.028 124.062 120.400 -0.611 0.000 2.339 224 D HA 0.036 4.676 4.640 0.000 0.000 0.241 224 D C 1.045 176.910 176.300 -0.725 0.000 1.183 224 D CA 0.314 54.026 54.000 -0.481 0.000 0.859 224 D CB 1.444 42.055 40.800 -0.316 0.000 1.067 224 D HN 0.830 nan 8.370 nan 0.000 0.484 225 T N 1.272 115.576 114.554 -0.418 0.000 2.995 225 T HA -0.128 4.222 4.350 0.000 0.000 0.269 225 T C 1.613 176.212 174.700 -0.168 0.000 1.091 225 T CA 0.806 62.753 62.100 -0.254 0.000 1.128 225 T CB 0.247 69.108 68.868 -0.011 0.000 0.891 225 T HN 0.386 nan 8.240 nan 0.000 0.492 226 K N 1.468 121.771 120.400 -0.162 0.000 2.021 226 K HA -0.073 4.247 4.320 0.000 0.000 0.205 226 K C 2.467 179.003 176.600 -0.107 0.000 1.047 226 K CA 1.644 57.870 56.287 -0.101 0.000 0.943 226 K CB -0.396 32.055 32.500 -0.081 0.000 0.725 226 K HN 0.487 nan 8.250 nan 0.000 0.439 227 T N -1.142 113.323 114.554 -0.148 0.000 3.113 227 T HA 0.099 4.449 4.350 0.000 0.000 0.256 227 T C 0.110 174.732 174.700 -0.130 0.000 1.131 227 T CA 0.157 62.185 62.100 -0.120 0.000 1.074 227 T CB -0.230 68.569 68.868 -0.116 0.000 0.944 227 T HN 0.285 nan 8.240 nan 0.000 0.516 228 K N 0.562 120.819 120.400 -0.238 0.000 3.244 228 K HA -0.129 4.191 4.320 0.000 0.000 0.270 228 K C -0.371 176.201 176.600 -0.045 0.000 1.016 228 K CA 0.509 56.687 56.287 -0.183 0.000 0.754 228 K CB -1.918 30.625 32.500 0.072 0.000 1.326 228 K HN 0.502 nan 8.250 nan 0.000 0.465 229 S N -0.238 115.305 115.700 -0.262 0.000 2.537 229 S HA 0.521 4.992 4.470 0.000 0.000 0.270 229 S C -0.359 174.203 174.600 -0.064 0.000 1.142 229 S CA -0.476 57.720 58.200 -0.006 0.000 0.870 229 S CB 1.617 64.801 63.200 -0.028 0.000 1.112 229 S HN 0.408 nan 8.310 nan 0.000 0.466 230 V N 2.402 122.355 119.914 0.065 0.000 3.051 230 V HA 0.599 4.719 4.120 0.000 0.000 0.306 230 V C 0.525 176.586 176.094 -0.055 0.000 1.083 230 V CA -0.681 61.597 62.300 -0.037 0.000 1.104 230 V CB 0.476 32.228 31.823 -0.119 0.000 1.027 230 V HN 0.979 nan 8.190 nan 0.000 0.483 231 R N 2.023 122.499 120.500 -0.041 0.000 2.459 231 R HA 0.472 4.812 4.340 0.000 0.000 0.281 231 R C 0.611 176.924 176.300 0.022 0.000 1.050 231 R CA 0.115 56.200 56.100 -0.024 0.000 1.055 231 R CB 1.209 31.488 30.300 -0.036 0.000 1.045 231 R HN 1.152 nan 8.270 nan 0.000 0.495 243 Q N 0.210 119.936 119.800 -0.124 0.000 2.096 243 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 243 Q C 1.703 177.650 176.000 -0.089 0.000 0.993 243 Q CA 2.173 57.864 55.803 -0.188 0.000 0.862 243 Q CB -0.468 28.020 28.738 -0.417 0.000 0.915 243 Q HN 0.449 nan 8.270 nan 0.000 0.416 244 F N 0.200 120.263 119.950 0.188 0.000 2.206 244 F HA -0.133 4.394 4.527 0.000 0.000 0.298 244 F C 2.144 178.184 175.800 0.400 0.000 1.090 244 F CA 0.417 58.589 58.000 0.287 0.000 1.323 244 F CB -0.119 39.025 39.000 0.241 0.000 1.028 244 F HN 0.006 nan 8.300 nan 0.000 0.492 245 L N 0.046 121.519 121.223 0.416 0.000 2.083 245 L HA -0.223 4.117 4.340 0.000 0.000 0.209 245 L C 2.015 179.055 176.870 0.284 0.000 1.083 245 L CA 0.936 55.871 54.840 0.158 0.000 0.752 245 L CB -0.578 41.395 42.059 -0.142 0.000 0.899 245 L HN 0.155 nan 8.230 nan 0.000 0.433 246 N N -0.557 118.291 118.700 0.246 0.000 2.244 246 N HA -0.120 4.620 4.740 0.000 0.000 0.183 246 N C 1.837 177.513 175.510 0.276 0.000 1.016 246 N CA 0.976 54.194 53.050 0.280 0.000 0.866 246 N CB -0.295 38.331 38.487 0.231 0.000 0.980 246 N HN 0.108 nan 8.380 nan 0.000 0.430 247 V N -0.189 119.899 119.914 0.289 0.000 2.307 247 V HA -0.188 3.933 4.120 0.000 0.000 0.245 247 V C 2.000 178.248 176.094 0.256 0.000 1.045 247 V CA 1.239 63.699 62.300 0.267 0.000 1.024 247 V CB -0.581 31.432 31.823 0.317 0.000 0.651 247 V HN 0.381 nan 8.190 nan 0.000 0.449 248 W N -0.341 121.031 121.300 0.120 0.000 2.333 248 W HA -0.242 4.419 4.660 0.000 0.000 0.316 248 W C 2.228 178.669 176.519 -0.130 0.000 1.215 248 W CA 1.798 59.131 57.345 -0.020 0.000 1.278 248 W CB -0.363 28.983 29.460 -0.190 0.000 1.154 248 W HN 0.276 nan 8.180 nan 0.000 0.486 249 W N 0.361 121.789 121.300 0.213 0.000 2.425 249 W HA -0.142 4.518 4.660 0.000 0.000 0.277 249 W C 2.236 178.581 176.519 -0.289 0.000 1.231 249 W CA 1.588 58.839 57.345 -0.156 0.000 1.248 249 W CB -0.666 28.260 29.460 -0.889 0.000 1.117 249 W HN -0.080 nan 8.180 nan 0.000 0.568 250 D N 0.153 120.596 120.400 0.073 0.000 2.144 250 D HA -0.160 4.481 4.640 0.000 0.000 0.200 250 D C 1.889 178.216 176.300 0.046 0.000 0.978 250 D CA 1.430 55.507 54.000 0.128 0.000 0.833 250 D CB -0.245 40.651 40.800 0.159 0.000 0.961 250 D HN 0.099 nan 8.370 nan 0.000 0.470 251 I N -0.410 120.138 120.570 -0.037 0.000 2.252 251 I HA -0.163 4.007 4.170 0.000 0.000 0.245 251 I C 2.011 178.023 176.117 -0.175 0.000 1.102 251 I CA 0.484 61.709 61.300 -0.125 0.000 1.385 251 I CB -0.316 37.566 38.000 -0.196 0.000 1.064 251 I HN 0.020 nan 8.210 nan 0.000 0.414 252 F N 1.871 121.553 119.950 -0.447 0.000 2.102 252 F HA -0.233 4.295 4.527 0.000 0.000 0.298 252 F C 2.557 178.263 175.800 -0.157 0.000 1.105 252 F CA 1.982 59.696 58.000 -0.476 0.000 1.239 252 F CB -0.579 37.934 39.000 -0.812 0.000 0.991 252 F HN -0.060 nan 8.300 nan 0.000 0.474 253 T N -0.863 113.711 114.554 0.033 0.000 2.777 253 T HA -0.136 4.215 4.350 0.000 0.000 0.266 253 T C 1.862 176.551 174.700 -0.018 0.000 1.040 253 T CA 1.976 64.124 62.100 0.080 0.000 1.141 253 T CB -0.540 68.526 68.868 0.329 0.000 0.868 253 T HN 0.278 nan 8.240 nan 0.000 0.444 254 T N 1.409 115.953 114.554 -0.016 0.000 2.809 254 T HA 0.011 4.361 4.350 0.000 0.000 0.260 254 T C 2.305 176.952 174.700 -0.088 0.000 1.039 254 T CA 1.219 63.299 62.100 -0.034 0.000 1.141 254 T CB -0.129 68.731 68.868 -0.013 0.000 0.869 254 T HN 0.295 nan 8.240 nan 0.000 0.437 255 S N 0.220 115.842 115.700 -0.130 0.000 2.545 255 S HA 0.152 4.622 4.470 0.000 0.000 0.232 255 S C 2.239 176.730 174.600 -0.182 0.000 1.070 255 S CA 0.013 58.127 58.200 -0.143 0.000 0.923 255 S CB 0.023 63.141 63.200 -0.137 0.000 0.806 255 S HN 0.210 nan 8.310 nan 0.000 0.506 256 V N 1.819 121.571 119.914 -0.270 0.000 2.302 256 V HA -0.051 4.069 4.120 0.000 0.000 0.243 256 V C 2.332 178.194 176.094 -0.387 0.000 1.036 256 V CA 1.168 63.272 62.300 -0.326 0.000 1.020 256 V CB -0.795 30.798 31.823 -0.383 0.000 0.657 256 V HN 0.287 nan 8.190 nan 0.000 0.453 257 V N 1.484 121.051 119.914 -0.579 0.000 2.255 257 V HA -0.163 3.957 4.120 0.000 0.000 0.247 257 V C 0.333 176.312 176.094 -0.193 0.000 1.051 257 V CA 2.723 64.773 62.300 -0.417 0.000 1.018 257 V CB -2.029 29.569 31.823 -0.375 0.000 0.641 257 V HN 0.527 nan 8.190 nan 0.000 0.445 258 P HA -0.146 nan 4.420 nan 0.000 0.220 258 P C 1.894 179.125 177.300 -0.115 0.000 1.148 258 P CA 1.210 64.244 63.100 -0.110 0.000 0.803 258 P CB 0.019 31.662 31.700 -0.096 0.000 0.782 259 L N -0.328 120.826 121.223 -0.115 0.000 2.072 259 L HA -0.033 4.307 4.340 0.000 0.000 0.205 259 L C 2.402 179.254 176.870 -0.029 0.000 1.079 259 L CA 1.536 56.321 54.840 -0.091 0.000 0.752 259 L CB -1.412 40.621 42.059 -0.044 0.000 0.906 259 L HN -0.189 nan 8.230 nan 0.000 0.436 260 L N -0.688 120.557 121.223 0.037 0.000 2.362 260 L HA -0.125 4.215 4.340 0.000 0.000 0.219 260 L C 2.315 179.268 176.870 0.137 0.000 1.134 260 L CA 0.378 55.326 54.840 0.180 0.000 0.807 260 L CB -0.519 41.587 42.059 0.078 0.000 0.927 260 L HN 0.358 nan 8.230 nan 0.000 0.447 261 Q N -0.355 119.441 119.800 -0.007 0.000 2.331 261 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 261 Q C 2.106 178.045 176.000 -0.103 0.000 0.944 261 Q CA 0.702 56.488 55.803 -0.029 0.000 0.892 261 Q CB -0.084 28.627 28.738 -0.044 0.000 0.983 261 Q HN 0.537 nan 8.270 nan 0.000 0.482 262 Q N -0.321 119.319 119.800 -0.268 0.000 2.234 262 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 262 Q C 1.632 177.349 176.000 -0.471 0.000 0.980 262 Q CA 1.031 56.567 55.803 -0.445 0.000 0.869 262 Q CB -0.195 28.116 28.738 -0.710 0.000 0.912 262 Q HN 0.460 nan 8.270 nan 0.000 0.436 263 F N -0.401 119.540 119.950 -0.016 0.000 2.615 263 F HA 0.127 4.654 4.527 0.000 0.000 0.297 263 F C 2.280 178.076 175.800 -0.006 0.000 1.124 263 F CA 0.431 58.425 58.000 -0.010 0.000 1.451 263 F CB -0.374 38.621 39.000 -0.008 0.000 1.103 263 F HN 0.085 nan 8.300 nan 0.000 0.569 264 G N 0.889 109.759 108.800 0.116 0.000 2.479 264 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 264 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 264 G C 0.802 175.730 174.900 0.047 0.000 1.115 264 G CA 0.528 45.673 45.100 0.074 0.000 0.757 264 G HN 0.166 nan 8.290 nan 0.000 0.560 265 L N 0.000 121.238 121.223 0.025 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.847 54.840 0.011 0.000 0.813 265 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502