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 2bum_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAR GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.599 176.600 -0.001 0.000 1.382 4 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 5 L N 2.518 123.739 121.223 -0.002 0.000 2.334 5 L HA 0.547 4.887 4.340 0.001 0.000 0.270 5 L C 0.027 176.897 176.870 0.000 0.000 1.018 5 L CA -0.544 54.295 54.840 -0.001 0.000 0.811 5 L CB 1.211 43.268 42.059 -0.003 0.000 1.271 5 L HN 0.393 nan 8.230 nan 0.000 0.443 6 K N 0.866 121.267 120.400 0.002 0.000 2.143 6 K HA 0.239 4.559 4.320 0.001 0.000 0.272 6 K C -0.293 176.310 176.600 0.004 0.000 1.001 6 K CA -0.633 55.657 56.287 0.004 0.000 0.915 6 K CB 1.042 33.545 32.500 0.005 0.000 1.047 6 K HN 0.546 nan 8.250 nan 0.000 0.458 7 E N 1.550 121.755 120.200 0.007 0.000 2.452 7 E HA -0.047 4.303 4.350 0.001 0.000 0.261 7 E C -0.706 175.899 176.600 0.009 0.000 0.987 7 E CA 0.066 56.471 56.400 0.008 0.000 0.926 7 E CB 0.598 30.306 29.700 0.014 0.000 0.934 7 E HN 0.360 nan 8.360 nan 0.000 0.452 8 T N 6.721 121.279 114.554 0.007 0.000 2.908 8 T HA 0.066 4.416 4.350 0.001 0.000 0.301 8 T C -2.028 172.680 174.700 0.013 0.000 1.019 8 T CA -0.861 61.243 62.100 0.007 0.000 1.152 8 T CB 0.348 69.218 68.868 0.003 0.000 0.966 8 T HN 0.441 nan 8.240 nan 0.000 0.540 9 P HA 0.180 nan 4.420 nan 0.000 0.271 9 P C -0.149 177.164 177.300 0.021 0.000 1.216 9 P CA -0.418 62.692 63.100 0.018 0.000 0.776 9 P CB 0.778 32.487 31.700 0.014 0.000 0.881 10 S N 1.955 117.673 115.700 0.030 0.000 2.614 10 S HA 0.223 4.693 4.470 0.001 0.000 0.265 10 S C -0.300 174.316 174.600 0.027 0.000 1.303 10 S CA -0.290 57.931 58.200 0.036 0.000 1.000 10 S CB 0.042 63.276 63.200 0.057 0.000 0.935 10 S HN 0.430 nan 8.310 nan 0.000 0.551 11 Q N 0.872 120.687 119.800 0.026 0.000 2.462 11 Q HA 0.266 4.606 4.340 0.001 0.000 0.285 11 Q C -0.536 175.480 176.000 0.026 0.000 1.035 11 Q CA -0.629 55.186 55.803 0.019 0.000 0.799 11 Q CB 1.483 30.227 28.738 0.010 0.000 1.452 11 Q HN 0.804 nan 8.270 nan 0.000 0.404 12 T N -0.653 113.914 114.554 0.023 0.000 2.906 12 T HA 0.120 4.470 4.350 0.001 0.000 0.320 12 T C 1.339 176.052 174.700 0.021 0.000 1.088 12 T CA 0.991 63.109 62.100 0.030 0.000 1.120 12 T CB 0.357 69.234 68.868 0.014 0.000 1.000 12 T HN 0.693 nan 8.240 nan 0.000 0.550 13 G N 1.826 110.646 108.800 0.033 0.000 2.443 13 G HA2 0.399 4.360 3.960 0.001 0.000 0.219 13 G HA3 0.399 4.360 3.960 0.001 0.000 0.219 13 G C 0.943 175.854 174.900 0.017 0.000 1.131 13 G CA 0.498 45.595 45.100 -0.004 0.000 0.775 13 G HN 1.554 nan 8.290 nan 0.000 0.547 14 G N -0.206 108.603 108.800 0.015 0.000 2.796 14 G HA2 -0.112 3.848 3.960 0.001 0.000 0.571 14 G HA3 -0.112 3.848 3.960 0.001 0.000 0.571 14 G C -1.111 173.757 174.900 -0.053 0.000 1.370 14 G CA -0.078 45.017 45.100 -0.008 0.000 0.856 14 G HN 0.134 nan 8.290 nan 0.000 0.538 15 P HA -0.046 nan 4.420 nan 0.000 0.225 15 P C 0.525 177.536 177.300 -0.482 0.000 1.148 15 P CA 1.676 64.531 63.100 -0.409 0.000 0.779 15 P CB -0.083 31.220 31.700 -0.661 0.000 0.780 16 Y N -1.935 118.404 120.300 0.065 0.000 2.696 16 Y HA 0.202 4.752 4.550 0.000 0.000 0.260 16 Y C 2.061 177.935 175.900 -0.043 0.000 1.165 16 Y CA -0.433 57.651 58.100 -0.027 0.000 1.189 16 Y CB -0.423 38.007 38.460 -0.050 0.000 1.180 16 Y HN -0.255 nan 8.280 nan 0.000 0.538 17 V N 0.843 120.843 119.914 0.144 0.000 2.407 17 V HA -0.284 3.836 4.120 0.001 0.000 0.248 17 V C 1.972 178.147 176.094 0.134 0.000 1.055 17 V CA 2.643 65.010 62.300 0.112 0.000 1.049 17 V CB -0.284 31.596 31.823 0.094 0.000 0.662 17 V HN 0.766 nan 8.190 nan 0.000 0.455 18 H N -2.225 116.912 119.070 0.112 0.000 2.547 18 H HA 0.235 4.791 4.556 0.000 0.000 0.266 18 H C 1.686 177.108 175.328 0.157 0.000 0.988 18 H CA 1.112 57.241 56.048 0.135 0.000 1.147 18 H CB -0.212 29.650 29.762 0.167 0.000 1.365 18 H HN 0.477 nan 8.280 nan 0.000 0.589 19 I N 0.178 120.577 120.570 -0.285 0.000 2.899 19 I HA 0.134 4.304 4.170 0.001 0.000 0.257 19 I C 2.630 178.730 176.117 -0.028 0.000 1.115 19 I CA 0.611 61.822 61.300 -0.148 0.000 1.451 19 I CB -0.080 37.843 38.000 -0.128 0.000 1.251 19 I HN 0.436 nan 8.210 nan 0.000 0.456 20 G N 1.159 109.959 108.800 0.001 0.000 2.443 20 G HA2 -0.115 3.846 3.960 0.001 0.000 0.219 20 G HA3 -0.115 3.846 3.960 0.001 0.000 0.219 20 G C 1.563 176.501 174.900 0.063 0.000 1.131 20 G CA 0.487 45.601 45.100 0.023 0.000 0.775 20 G HN 0.235 nan 8.290 nan 0.000 0.547 21 L N -0.545 120.723 121.223 0.074 0.000 2.585 21 L HA 0.404 4.745 4.340 0.001 0.000 0.226 21 L C 0.605 177.564 176.870 0.148 0.000 1.113 21 L CA 0.152 55.062 54.840 0.117 0.000 0.876 21 L CB 0.326 42.447 42.059 0.102 0.000 1.072 21 L HN 0.098 nan 8.230 nan 0.000 0.468 22 L N 0.703 121.991 121.223 0.108 0.000 2.725 22 L HA 0.215 4.555 4.340 0.001 0.000 0.270 22 L C -1.465 175.438 176.870 0.055 0.000 1.422 22 L CA -0.839 54.061 54.840 0.099 0.000 0.770 22 L CB 0.918 43.023 42.059 0.077 0.000 1.081 22 L HN -0.152 nan 8.230 nan 0.000 0.527 23 P HA -0.245 nan 4.420 nan 0.000 0.216 23 P C 1.457 178.739 177.300 -0.031 0.000 1.153 23 P CA 1.238 64.322 63.100 -0.027 0.000 0.858 23 P CB 0.376 32.006 31.700 -0.118 0.000 0.789 24 K N 0.144 120.546 120.400 0.003 0.000 2.059 24 K HA -0.211 4.110 4.320 0.001 0.000 0.212 24 K C 2.254 178.847 176.600 -0.011 0.000 1.050 24 K CA 1.830 58.119 56.287 0.003 0.000 0.927 24 K CB -0.749 31.777 32.500 0.044 0.000 0.714 24 K HN 0.114 nan 8.250 nan 0.000 0.447 25 Q N -0.795 118.999 119.800 -0.010 0.000 2.291 25 Q HA 0.003 4.343 4.340 0.001 0.000 0.205 25 Q C 1.300 177.266 176.000 -0.055 0.000 0.970 25 Q CA 1.313 57.091 55.803 -0.042 0.000 0.876 25 Q CB -0.005 28.699 28.738 -0.057 0.000 0.935 25 Q HN 0.345 nan 8.270 nan 0.000 0.455 26 A N 0.040 122.840 122.820 -0.033 0.000 2.370 26 A HA 0.109 4.429 4.320 0.001 0.000 0.238 26 A C -0.222 177.351 177.584 -0.017 0.000 1.289 26 A CA -0.225 51.804 52.037 -0.013 0.000 0.885 26 A CB -0.090 18.910 19.000 -0.000 0.000 0.961 26 A HN 0.346 nan 8.150 nan 0.000 0.499 27 N N -0.355 118.327 118.700 -0.029 0.000 2.740 27 N HA -0.144 4.597 4.740 0.001 0.000 0.248 27 N C -0.600 174.881 175.510 -0.048 0.000 1.062 27 N CA 1.165 54.197 53.050 -0.032 0.000 0.704 27 N CB -1.312 37.163 38.487 -0.020 0.000 0.968 27 N HN 0.638 nan 8.380 nan 0.000 0.547 28 I N 0.788 121.316 120.570 -0.069 0.000 2.405 28 I HA 0.131 4.301 4.170 0.001 0.000 0.280 28 I C 0.411 176.445 176.117 -0.137 0.000 1.027 28 I CA -0.316 60.920 61.300 -0.106 0.000 1.161 28 I CB 1.015 38.937 38.000 -0.129 0.000 1.300 28 I HN -0.096 nan 8.210 nan 0.000 0.463 29 E N 5.313 125.443 120.200 -0.117 0.000 2.201 29 E HA 0.140 4.490 4.350 0.001 0.000 0.272 29 E C 0.693 177.203 176.600 -0.150 0.000 1.228 29 E CA -0.138 56.194 56.400 -0.112 0.000 1.305 29 E CB 0.962 30.623 29.700 -0.064 0.000 1.381 29 E HN 0.522 nan 8.360 nan 0.000 0.475 30 V N 0.720 120.460 119.914 -0.291 0.000 2.992 30 V HA 0.041 4.161 4.120 0.001 0.000 0.250 30 V C 0.322 176.280 176.094 -0.226 0.000 1.090 30 V CA 0.799 62.888 62.300 -0.352 0.000 1.101 30 V CB -0.159 31.306 31.823 -0.597 0.000 0.743 30 V HN 0.298 nan 8.190 nan 0.000 0.468 31 F N -0.034 119.910 119.950 -0.009 0.000 2.492 31 F HA 0.477 5.004 4.527 0.000 0.000 0.327 31 F C 1.300 177.072 175.800 -0.047 0.000 1.079 31 F CA -1.817 56.178 58.000 -0.009 0.000 0.967 31 F CB 1.374 40.385 39.000 0.019 0.000 1.169 31 F HN -0.146 nan 8.300 nan 0.000 0.472 32 E N 0.333 120.600 120.200 0.111 0.000 2.060 32 E HA -0.058 4.292 4.350 0.001 0.000 0.189 32 E C -0.126 176.318 176.600 -0.259 0.000 0.974 32 E CA 0.602 56.918 56.400 -0.141 0.000 0.808 32 E CB 0.171 29.705 29.700 -0.278 0.000 0.768 32 E HN 0.443 nan 8.360 nan 0.000 0.453 33 H N 1.012 120.144 119.070 0.105 0.000 2.519 33 H HA 0.310 4.866 4.556 0.000 0.000 0.316 33 H C -0.539 174.851 175.328 0.103 0.000 1.065 33 H CA -0.363 55.731 56.048 0.078 0.000 1.264 33 H CB 0.734 30.516 29.762 0.034 0.000 1.413 33 H HN 0.091 nan 8.280 nan 0.000 0.465 34 N N 3.509 122.336 118.700 0.212 0.000 2.361 34 N HA 0.274 5.014 4.740 0.001 0.000 0.302 34 N C -0.124 175.503 175.510 0.195 0.000 1.074 34 N CA -0.664 52.512 53.050 0.209 0.000 0.850 34 N CB 2.589 41.187 38.487 0.185 0.000 1.228 34 N HN 0.364 nan 8.380 nan 0.000 0.491 35 L N 1.509 122.863 121.223 0.218 0.000 2.371 35 L HA 0.337 4.677 4.340 0.001 0.000 0.272 35 L C 0.378 177.363 176.870 0.193 0.000 1.124 35 L CA -0.371 54.629 54.840 0.268 0.000 0.816 35 L CB 0.495 42.804 42.059 0.416 0.000 1.129 35 L HN 0.676 nan 8.230 nan 0.000 0.448 36 D N 0.336 120.823 120.400 0.145 0.000 3.009 36 D HA 0.110 4.750 4.640 0.001 0.000 0.318 36 D C -0.179 176.137 176.300 0.025 0.000 1.273 36 D CA -0.657 53.383 54.000 0.065 0.000 1.001 36 D CB 0.256 41.098 40.800 0.070 0.000 1.411 36 D HN 0.395 nan 8.370 nan 0.000 0.577 37 N N -0.795 117.914 118.700 0.015 0.000 2.295 37 N HA 0.032 4.772 4.740 0.001 0.000 0.221 37 N C -0.875 174.750 175.510 0.192 0.000 1.129 37 N CA -0.327 52.763 53.050 0.067 0.000 0.836 37 N CB -0.565 37.757 38.487 -0.275 0.000 1.040 37 N HN 0.493 nan 8.380 nan 0.000 0.494 38 N N 0.649 119.438 118.700 0.149 0.000 2.558 38 N HA 0.193 4.933 4.740 0.001 0.000 0.242 38 N C -0.243 175.364 175.510 0.161 0.000 0.979 38 N CA -0.472 52.672 53.050 0.156 0.000 0.931 38 N CB 0.732 39.288 38.487 0.115 0.000 1.122 38 N HN -0.083 nan 8.380 nan 0.000 0.508 39 L N 3.236 124.572 121.223 0.189 0.000 2.558 39 L HA 0.193 4.534 4.340 0.001 0.000 0.225 39 L C 0.034 177.062 176.870 0.265 0.000 1.128 39 L CA 0.377 55.326 54.840 0.181 0.000 0.868 39 L CB 0.294 42.460 42.059 0.179 0.000 1.006 39 L HN 0.376 nan 8.230 nan 0.000 0.454 40 V N 0.467 120.510 119.914 0.215 0.000 2.406 40 V HA 0.241 4.361 4.120 0.001 0.000 0.272 40 V C 0.285 176.465 176.094 0.145 0.000 1.043 40 V CA -0.626 61.785 62.300 0.186 0.000 0.915 40 V CB 0.887 32.787 31.823 0.128 0.000 0.988 40 V HN 0.270 nan 8.190 nan 0.000 0.466 41 Q N 2.298 122.185 119.800 0.145 0.000 2.194 41 Q HA 0.252 4.592 4.340 0.001 0.000 0.245 41 Q C 0.793 176.841 176.000 0.080 0.000 0.993 41 Q CA -0.665 55.203 55.803 0.108 0.000 0.930 41 Q CB 1.105 29.910 28.738 0.113 0.000 1.238 41 Q HN 0.837 nan 8.270 nan 0.000 0.486 42 D N 0.152 120.589 120.400 0.062 0.000 2.117 42 D HA -0.183 4.458 4.640 0.001 0.000 0.197 42 D C 0.509 176.830 176.300 0.034 0.000 0.987 42 D CA 1.529 55.556 54.000 0.044 0.000 0.829 42 D CB -0.198 40.625 40.800 0.038 0.000 0.961 42 D HN 0.348 nan 8.370 nan 0.000 0.460 43 N N -0.450 118.272 118.700 0.037 0.000 2.270 43 N HA 0.053 4.794 4.740 0.001 0.000 0.198 43 N C -0.545 174.976 175.510 0.018 0.000 1.117 43 N CA 0.086 53.150 53.050 0.023 0.000 0.845 43 N CB 0.480 38.982 38.487 0.024 0.000 0.980 43 N HN 0.066 nan 8.380 nan 0.000 0.486 44 T N 1.507 116.080 114.554 0.032 0.000 2.928 44 T HA 0.028 4.378 4.350 0.001 0.000 0.305 44 T C 0.445 175.113 174.700 -0.053 0.000 1.035 44 T CA 0.221 62.329 62.100 0.012 0.000 1.145 44 T CB 0.535 69.441 68.868 0.063 0.000 0.963 44 T HN 0.176 nan 8.240 nan 0.000 0.545 45 Q N 1.135 120.869 119.800 -0.109 0.000 2.227 45 Q HA 0.606 4.946 4.340 0.001 0.000 0.245 45 Q C 0.675 176.564 176.000 -0.185 0.000 0.926 45 Q CA -0.649 55.078 55.803 -0.126 0.000 0.895 45 Q CB 1.580 30.246 28.738 -0.120 0.000 1.230 45 Q HN 1.012 nan 8.270 nan 0.000 0.450 46 G N 0.819 109.534 108.800 -0.141 0.000 2.479 46 G HA2 -0.132 3.829 3.960 0.001 0.000 0.686 46 G HA3 -0.132 3.829 3.960 0.001 0.000 0.686 46 G C -1.411 173.422 174.900 -0.112 0.000 1.295 46 G CA -0.952 44.056 45.100 -0.153 0.000 0.922 46 G HN 0.682 nan 8.290 nan 0.000 0.582 47 Q N -0.189 119.546 119.800 -0.108 0.000 2.294 47 Q HA 0.713 5.054 4.340 0.001 0.000 0.257 47 Q C 0.291 176.257 176.000 -0.057 0.000 0.955 47 Q CA -0.564 55.195 55.803 -0.073 0.000 0.936 47 Q CB 1.138 29.837 28.738 -0.066 0.000 1.188 47 Q HN 0.549 nan 8.270 nan 0.000 0.420 48 R N 2.588 123.072 120.500 -0.027 0.000 2.537 48 R HA 0.382 4.723 4.340 0.001 0.000 0.280 48 R C -0.069 176.249 176.300 0.029 0.000 1.058 48 R CA 0.292 56.395 56.100 0.006 0.000 1.057 48 R CB 0.283 30.593 30.300 0.017 0.000 0.973 48 R HN 0.803 nan 8.270 nan 0.000 0.438 49 I N -2.132 118.480 120.570 0.071 0.000 3.095 49 I HA 0.587 4.757 4.170 0.001 0.000 0.310 49 I C -0.990 175.224 176.117 0.161 0.000 1.196 49 I CA -1.282 60.092 61.300 0.123 0.000 0.985 49 I CB 2.503 40.630 38.000 0.213 0.000 1.250 49 I HN 0.433 nan 8.210 nan 0.000 0.446 50 R N 3.253 123.858 120.500 0.175 0.000 2.437 50 R HA 0.670 5.010 4.340 0.001 0.000 0.310 50 R C -2.029 174.427 176.300 0.260 0.000 0.955 50 R CA -0.744 55.470 56.100 0.190 0.000 0.851 50 R CB 1.970 32.340 30.300 0.117 0.000 1.161 50 R HN 0.758 nan 8.270 nan 0.000 0.446 51 L N 4.588 126.003 121.223 0.321 0.000 2.313 51 L HA 0.465 4.805 4.340 0.001 0.000 0.283 51 L C -0.990 176.023 176.870 0.239 0.000 1.013 51 L CA 0.123 55.183 54.840 0.368 0.000 0.816 51 L CB 1.307 43.641 42.059 0.459 0.000 1.236 51 L HN 0.838 nan 8.230 nan 0.000 0.419 52 E N 3.382 123.578 120.200 -0.006 0.000 2.445 52 E HA 0.908 5.259 4.350 0.001 0.000 0.279 52 E C -0.848 175.329 176.600 -0.706 0.000 1.018 52 E CA -0.800 55.329 56.400 -0.451 0.000 0.816 52 E CB 1.835 31.469 29.700 -0.111 0.000 1.356 52 E HN 0.772 nan 8.360 nan 0.000 0.462 53 G N 0.138 108.183 108.800 -1.258 0.000 2.336 53 G HA2 0.322 4.282 3.960 0.001 0.000 0.286 53 G HA3 0.322 4.282 3.960 0.001 0.000 0.286 53 G C -1.724 172.374 174.900 -1.337 0.000 1.269 53 G CA -0.708 43.801 45.100 -0.986 0.000 0.873 53 G HN 0.503 nan 8.290 nan 0.000 0.494 54 Q N -1.465 117.895 119.800 -0.733 0.000 2.495 54 Q HA 0.669 5.009 4.340 0.001 0.000 0.287 54 Q C -1.330 174.484 176.000 -0.310 0.000 1.078 54 Q CA -0.950 54.468 55.803 -0.640 0.000 0.793 54 Q CB 3.309 31.379 28.738 -1.113 0.000 1.459 54 Q HN 0.442 nan 8.270 nan 0.000 0.422 55 V N 1.740 121.462 119.914 -0.319 0.000 2.448 55 V HA 0.534 4.655 4.120 0.001 0.000 0.295 55 V C -1.151 174.692 176.094 -0.419 0.000 1.025 55 V CA -0.536 61.637 62.300 -0.212 0.000 0.859 55 V CB 0.724 32.505 31.823 -0.069 0.000 0.988 55 V HN 0.533 nan 8.190 nan 0.000 0.431 56 F N 2.873 122.824 119.950 0.001 0.000 2.508 56 F HA 0.563 5.090 4.527 0.000 0.000 0.325 56 F C 0.450 176.244 175.800 -0.010 0.000 1.090 56 F CA -0.988 57.004 58.000 -0.014 0.000 0.945 56 F CB 1.486 40.470 39.000 -0.026 0.000 1.156 56 F HN 0.666 nan 8.300 nan 0.000 0.463 57 D N 0.594 121.096 120.400 0.170 0.000 2.478 57 D HA 0.235 4.876 4.640 0.001 0.000 0.274 57 D C 1.431 177.781 176.300 0.083 0.000 1.234 57 D CA -0.526 53.526 54.000 0.087 0.000 1.069 57 D CB 0.107 40.931 40.800 0.041 0.000 1.113 57 D HN 0.591 nan 8.370 nan 0.000 0.571 58 G N -1.202 107.623 108.800 0.041 0.000 2.559 58 G HA2 -0.089 3.872 3.960 0.001 0.000 0.216 58 G HA3 -0.089 3.872 3.960 0.001 0.000 0.216 58 G C 1.264 176.171 174.900 0.012 0.000 1.126 58 G CA 0.145 45.258 45.100 0.021 0.000 0.778 58 G HN 0.393 nan 8.290 nan 0.000 0.543 59 L N -0.328 120.908 121.223 0.022 0.000 2.607 59 L HA 0.280 4.620 4.340 0.001 0.000 0.228 59 L C 1.912 178.790 176.870 0.013 0.000 1.123 59 L CA 0.445 55.292 54.840 0.012 0.000 0.890 59 L CB 0.324 42.392 42.059 0.015 0.000 1.103 59 L HN 0.332 nan 8.230 nan 0.000 0.468 60 G N 0.552 109.373 108.800 0.035 0.000 2.157 60 G HA2 -0.254 3.706 3.960 0.001 0.000 0.248 60 G HA3 -0.254 3.706 3.960 0.001 0.000 0.248 60 G C 0.102 175.106 174.900 0.174 0.000 0.979 60 G CA -0.194 44.910 45.100 0.008 0.000 0.650 60 G HN 0.209 nan 8.290 nan 0.000 0.529 61 L N 1.910 123.250 121.223 0.195 0.000 2.325 61 L HA 0.500 4.840 4.340 0.001 0.000 0.279 61 L C -1.573 175.434 176.870 0.227 0.000 1.054 61 L CA -2.397 52.570 54.840 0.212 0.000 0.804 61 L CB 1.355 43.470 42.059 0.094 0.000 1.200 61 L HN -0.069 nan 8.230 nan 0.000 0.436 62 P HA 0.134 nan 4.420 nan 0.000 0.275 62 P C -0.984 176.256 177.300 -0.099 0.000 1.227 62 P CA -0.460 62.538 63.100 -0.171 0.000 0.781 62 P CB 1.002 32.543 31.700 -0.265 0.000 0.906 63 L N 4.342 125.485 121.223 -0.133 0.000 2.290 63 L HA 0.285 4.625 4.340 0.001 0.000 0.284 63 L C 1.797 178.612 176.870 -0.090 0.000 1.078 63 L CA 0.504 55.287 54.840 -0.095 0.000 0.815 63 L CB 0.262 42.266 42.059 -0.092 0.000 1.162 63 L HN 0.305 nan 8.230 nan 0.000 0.435 64 R N 1.209 121.650 120.500 -0.098 0.000 2.393 64 R HA 0.104 4.444 4.340 0.001 0.000 0.244 64 R C -0.329 175.846 176.300 -0.209 0.000 0.920 64 R CA 0.177 56.233 56.100 -0.074 0.000 1.076 64 R CB 0.246 30.516 30.300 -0.050 0.000 1.119 64 R HN 0.724 nan 8.270 nan 0.000 0.524 65 D N -0.862 119.354 120.400 -0.306 0.000 2.623 65 D HA 0.032 4.672 4.640 0.001 0.000 0.252 65 D C 0.047 176.128 176.300 -0.364 0.000 1.294 65 D CA -0.318 53.316 54.000 -0.610 0.000 0.824 65 D CB 0.260 40.818 40.800 -0.403 0.000 1.070 65 D HN -0.168 nan 8.370 nan 0.000 0.487 66 V N 0.468 120.268 119.914 -0.189 0.000 2.785 66 V HA 0.516 4.637 4.120 0.001 0.000 0.300 66 V C -0.703 175.399 176.094 0.013 0.000 1.062 66 V CA -0.854 61.404 62.300 -0.070 0.000 1.029 66 V CB 1.656 33.430 31.823 -0.082 0.000 1.024 66 V HN 0.298 nan 8.190 nan 0.000 0.477 67 L N 6.683 127.964 121.223 0.096 0.000 2.356 67 L HA 0.651 4.991 4.340 0.001 0.000 0.277 67 L C -1.032 175.913 176.870 0.125 0.000 0.996 67 L CA -0.181 54.755 54.840 0.161 0.000 0.822 67 L CB 1.444 43.653 42.059 0.250 0.000 1.256 67 L HN 0.517 nan 8.230 nan 0.000 0.413 68 I N 3.905 124.500 120.570 0.042 0.000 2.530 68 I HA 0.530 4.700 4.170 0.001 0.000 0.297 68 I C -0.242 175.970 176.117 0.158 0.000 1.011 68 I CA -0.518 60.773 61.300 -0.014 0.000 1.107 68 I CB 1.828 39.671 38.000 -0.262 0.000 1.285 68 I HN 0.686 nan 8.210 nan 0.000 0.436 69 E N 5.352 125.613 120.200 0.102 0.000 2.343 69 E HA 0.740 5.090 4.350 0.001 0.000 0.270 69 E C -1.017 175.510 176.600 -0.121 0.000 0.895 69 E CA -0.790 55.625 56.400 0.026 0.000 0.767 69 E CB 3.463 33.267 29.700 0.173 0.000 1.248 69 E HN 0.553 nan 8.360 nan 0.000 0.440 70 I N -2.269 118.096 120.570 -0.343 0.000 2.934 70 I HA 0.660 4.830 4.170 0.001 0.000 0.306 70 I C -1.252 174.912 176.117 0.079 0.000 1.110 70 I CA -0.913 60.235 61.300 -0.253 0.000 1.019 70 I CB 2.539 40.164 38.000 -0.624 0.000 1.227 70 I HN 0.601 nan 8.210 nan 0.000 0.434 71 W N 5.679 126.970 121.300 -0.015 0.000 3.042 71 W HA 0.565 5.226 4.660 0.001 0.000 0.337 71 W C -2.001 174.609 176.519 0.151 0.000 1.086 71 W CA -0.428 56.996 57.345 0.132 0.000 1.236 71 W CB 2.094 31.657 29.460 0.172 0.000 1.381 71 W HN 0.920 nan 8.180 nan 0.000 0.472 72 Q N 3.596 123.139 119.800 -0.428 0.000 2.648 72 Q HA 0.788 5.129 4.340 0.001 0.000 0.300 72 Q C -1.604 174.029 176.000 -0.612 0.000 0.954 72 Q CA -1.031 54.529 55.803 -0.405 0.000 0.757 72 Q CB 1.873 30.504 28.738 -0.179 0.000 1.482 72 Q HN 0.407 nan 8.270 nan 0.000 0.437 73 A N 0.825 123.181 122.820 -0.773 0.000 2.264 73 A HA 0.547 4.868 4.320 0.001 0.000 0.304 73 A C -0.442 176.938 177.584 -0.340 0.000 1.100 73 A CA -0.048 51.451 52.037 -0.898 0.000 0.839 73 A CB 0.348 18.621 19.000 -1.211 0.000 1.121 73 A HN 0.853 nan 8.150 nan 0.000 0.496 74 D N -0.620 119.595 120.400 -0.307 0.000 2.398 74 D HA 0.071 4.711 4.640 0.001 0.000 0.264 74 D C 1.051 177.086 176.300 -0.441 0.000 1.263 74 D CA 0.495 54.196 54.000 -0.497 0.000 1.037 74 D CB -0.414 40.196 40.800 -0.317 0.000 1.101 74 D HN 0.306 nan 8.370 nan 0.000 0.551 75 T N -1.451 112.842 114.554 -0.434 0.000 2.897 75 T HA -0.111 4.240 4.350 0.001 0.000 0.271 75 T C 0.817 175.381 174.700 -0.226 0.000 1.084 75 T CA 1.017 62.932 62.100 -0.308 0.000 1.123 75 T CB -0.471 68.240 68.868 -0.261 0.000 0.865 75 T HN 0.318 nan 8.240 nan 0.000 0.496 76 N N 0.280 118.857 118.700 -0.206 0.000 2.251 76 N HA 0.215 4.955 4.740 0.001 0.000 0.217 76 N C 1.061 176.473 175.510 -0.163 0.000 1.124 76 N CA 0.646 53.604 53.050 -0.153 0.000 0.843 76 N CB 0.594 39.012 38.487 -0.114 0.000 1.024 76 N HN 0.492 nan 8.380 nan 0.000 0.501 77 G N 0.385 109.046 108.800 -0.231 0.000 2.198 77 G HA2 -0.242 3.718 3.960 0.001 0.000 0.257 77 G HA3 -0.242 3.718 3.960 0.001 0.000 0.257 77 G C -0.293 174.437 174.900 -0.283 0.000 1.042 77 G CA 0.133 45.069 45.100 -0.272 0.000 0.791 77 G HN 0.178 nan 8.290 nan 0.000 0.502 78 V N 0.109 119.858 119.914 -0.276 0.000 2.555 78 V HA 0.598 4.719 4.120 0.001 0.000 0.302 78 V C -0.041 175.904 176.094 -0.247 0.000 1.038 78 V CA -1.290 60.902 62.300 -0.180 0.000 0.887 78 V CB 1.530 33.311 31.823 -0.070 0.000 0.991 78 V HN 0.231 nan 8.190 nan 0.000 0.434 79 Y N 5.461 125.747 120.300 -0.024 0.000 2.316 79 Y HA 0.350 4.900 4.550 0.001 0.000 0.331 79 Y C -1.623 174.329 175.900 0.087 0.000 1.083 79 Y CA -2.208 55.873 58.100 -0.032 0.000 1.206 79 Y CB 1.276 39.762 38.460 0.044 0.000 1.195 79 Y HN 0.424 nan 8.280 nan 0.000 0.497 80 P HA 0.043 nan 4.420 nan 0.000 0.230 80 P C -0.606 176.905 177.300 0.352 0.000 1.791 80 P CA 0.193 63.451 63.100 0.264 0.000 1.020 80 P CB 0.340 32.174 31.700 0.223 0.000 1.977 81 S N 0.950 116.843 115.700 0.322 0.000 2.548 81 S HA 0.195 4.665 4.470 0.001 0.000 0.276 81 S C 1.021 175.712 174.600 0.152 0.000 1.129 81 S CA -0.522 57.830 58.200 0.254 0.000 0.931 81 S CB 1.488 64.893 63.200 0.342 0.000 1.068 81 S HN 0.120 nan 8.310 nan 0.000 0.480 82 Q N 2.325 122.175 119.800 0.084 0.000 2.439 82 Q HA -0.033 4.308 4.340 0.001 0.000 0.211 82 Q C 1.735 177.766 176.000 0.052 0.000 0.978 82 Q CA 1.273 57.109 55.803 0.055 0.000 0.897 82 Q CB -0.137 28.615 28.738 0.023 0.000 0.956 82 Q HN 0.768 nan 8.270 nan 0.000 0.483 83 A N 0.730 123.585 122.820 0.058 0.000 2.251 83 A HA -0.045 4.275 4.320 0.001 0.000 0.209 83 A C 0.533 178.162 177.584 0.074 0.000 1.187 83 A CA -0.091 51.973 52.037 0.045 0.000 0.823 83 A CB 0.167 19.177 19.000 0.017 0.000 0.846 83 A HN 0.149 nan 8.150 nan 0.000 0.486 84 D N 1.319 121.791 120.400 0.119 0.000 2.358 84 D HA 0.075 4.715 4.640 0.001 0.000 0.258 84 D C 0.699 177.055 176.300 0.092 0.000 1.223 84 D CA 0.916 55.002 54.000 0.143 0.000 0.886 84 D CB 0.877 41.795 40.800 0.195 0.000 1.120 84 D HN 0.261 nan 8.370 nan 0.000 0.482 85 T N 0.742 115.343 114.554 0.078 0.000 3.206 85 T HA 0.062 4.412 4.350 0.001 0.000 0.253 85 T C 1.252 175.981 174.700 0.049 0.000 1.042 85 T CA -0.141 61.991 62.100 0.053 0.000 0.931 85 T CB 0.143 69.036 68.868 0.042 0.000 1.029 85 T HN 0.381 nan 8.240 nan 0.000 0.564 86 Q N 1.241 121.076 119.800 0.057 0.000 2.436 86 Q HA 0.192 4.533 4.340 0.001 0.000 0.209 86 Q C 1.338 177.356 176.000 0.029 0.000 0.965 86 Q CA 0.331 56.160 55.803 0.042 0.000 0.910 86 Q CB -0.219 28.544 28.738 0.042 0.000 0.980 86 Q HN 0.795 nan 8.270 nan 0.000 0.491 87 G N 2.744 111.562 108.800 0.030 0.000 2.353 87 G HA2 -0.240 3.720 3.960 0.001 0.000 0.294 87 G HA3 -0.240 3.720 3.960 0.001 0.000 0.294 87 G C -0.260 174.650 174.900 0.016 0.000 1.077 87 G CA -0.063 45.050 45.100 0.022 0.000 1.098 87 G HN 0.383 nan 8.290 nan 0.000 0.511 88 N N -0.725 118.046 118.700 0.119 0.000 3.017 88 N HA -0.138 4.603 4.740 0.001 0.000 0.286 88 N C -0.179 175.483 175.510 0.253 0.000 1.165 88 N CA 1.680 54.813 53.050 0.138 0.000 0.904 88 N CB -0.471 38.073 38.487 0.096 0.000 0.926 88 N HN 0.630 nan 8.380 nan 0.000 0.625 89 F N 0.033 120.007 119.950 0.040 0.000 2.722 89 F HA 0.162 4.689 4.527 0.001 0.000 0.336 89 F C 0.189 176.045 175.800 0.093 0.000 1.216 89 F CA -0.968 57.062 58.000 0.050 0.000 1.065 89 F CB 0.678 39.682 39.000 0.008 0.000 1.325 89 F HN -0.171 nan 8.300 nan 0.000 0.524 90 L N 5.195 126.230 121.223 -0.313 0.000 2.209 90 L HA 0.356 4.697 4.340 0.001 0.000 0.207 90 L C 1.693 178.415 176.870 -0.248 0.000 1.094 90 L CA 2.207 56.957 54.840 -0.150 0.000 0.790 90 L CB -0.663 41.405 42.059 0.015 0.000 0.932 90 L HN 1.048 nan 8.230 nan 0.000 0.447 91 G N -1.897 106.291 108.800 -1.019 0.000 2.184 91 G HA2 -0.354 3.606 3.960 0.001 0.000 0.264 91 G HA3 -0.354 3.606 3.960 0.001 0.000 0.264 91 G C 0.009 174.940 174.900 0.052 0.000 0.975 91 G CA 0.459 45.098 45.100 -0.768 0.000 0.642 91 G HN 0.447 nan 8.290 nan 0.000 0.536 92 W N 0.237 121.541 121.300 0.006 0.000 2.936 92 W HA 0.630 5.291 4.660 0.000 0.000 0.338 92 W C 0.116 176.692 176.519 0.094 0.000 1.121 92 W CA -0.037 57.413 57.345 0.175 0.000 1.209 92 W CB 1.649 31.248 29.460 0.232 0.000 1.420 92 W HN 0.697 nan 8.180 nan 0.000 0.516 93 G N 3.005 111.311 108.800 -0.823 0.000 2.684 93 G HA2 0.636 4.596 3.960 0.001 0.000 0.290 93 G HA3 0.636 4.596 3.960 0.001 0.000 0.290 93 G C -2.310 172.041 174.900 -0.915 0.000 1.425 93 G CA -1.246 43.411 45.100 -0.740 0.000 0.822 93 G HN 0.636 nan 8.290 nan 0.000 0.482 94 R N -0.716 119.534 120.500 -0.417 0.000 2.604 94 R HA 0.741 5.082 4.340 0.001 0.000 0.281 94 R C -1.275 174.972 176.300 -0.089 0.000 1.020 94 R CA -0.373 55.618 56.100 -0.181 0.000 0.899 94 R CB 2.374 32.541 30.300 -0.222 0.000 1.205 94 R HN 0.765 nan 8.270 nan 0.000 0.450 95 T N 1.195 115.677 114.554 -0.119 0.000 2.792 95 T HA 0.717 5.067 4.350 0.001 0.000 0.303 95 T C -1.009 173.652 174.700 -0.065 0.000 1.310 95 T CA -0.245 61.722 62.100 -0.222 0.000 1.007 95 T CB 1.536 70.025 68.868 -0.631 0.000 1.335 95 T HN 0.746 nan 8.240 nan 0.000 0.504 96 G N 0.301 109.096 108.800 -0.007 0.000 2.788 96 G HA2 0.765 4.725 3.960 0.001 0.000 0.293 96 G HA3 0.765 4.725 3.960 0.001 0.000 0.293 96 G C -0.859 174.101 174.900 0.100 0.000 1.305 96 G CA -0.327 44.824 45.100 0.084 0.000 1.005 96 G HN 0.962 nan 8.290 nan 0.000 0.496 97 A N -0.319 122.581 122.820 0.133 0.000 2.303 97 A HA 0.585 4.905 4.320 0.001 0.000 0.317 97 A C -0.118 177.559 177.584 0.155 0.000 1.149 97 A CA -0.382 51.758 52.037 0.171 0.000 0.822 97 A CB 0.909 19.999 19.000 0.149 0.000 1.131 97 A HN 0.703 nan 8.150 nan 0.000 0.493 98 D N 0.897 121.378 120.400 0.135 0.000 2.488 98 D HA 0.030 4.670 4.640 0.001 0.000 0.238 98 D C 0.452 176.892 176.300 0.234 0.000 1.138 98 D CA 0.138 54.197 54.000 0.099 0.000 0.873 98 D CB 0.044 40.905 40.800 0.101 0.000 1.183 98 D HN 0.307 nan 8.370 nan 0.000 0.458 99 F N 2.437 122.419 119.950 0.053 0.000 2.216 99 F HA 0.046 4.574 4.527 0.001 0.000 0.300 99 F C 2.213 178.034 175.800 0.035 0.000 1.085 99 F CA 1.243 59.268 58.000 0.042 0.000 1.326 99 F CB -1.002 38.033 39.000 0.058 0.000 1.027 99 F HN 0.544 nan 8.300 nan 0.000 0.497 100 G N -0.785 108.156 108.800 0.234 0.000 2.615 100 G HA2 -0.126 3.834 3.960 0.001 0.000 0.213 100 G HA3 -0.126 3.834 3.960 0.001 0.000 0.213 100 G C 1.686 176.663 174.900 0.128 0.000 1.215 100 G CA 0.999 46.187 45.100 0.146 0.000 0.843 100 G HN 0.339 nan 8.290 nan 0.000 0.571 101 T N -1.410 113.225 114.554 0.134 0.000 2.684 101 T HA 0.204 4.554 4.350 0.001 0.000 0.267 101 T C 2.086 176.918 174.700 0.220 0.000 1.036 101 T CA 1.896 64.102 62.100 0.176 0.000 1.148 101 T CB -0.665 68.303 68.868 0.167 0.000 0.863 101 T HN 1.666 nan 8.240 nan 0.000 0.436 102 G N 0.305 109.216 108.800 0.186 0.000 2.159 102 G HA2 -0.139 3.822 3.960 0.001 0.000 0.227 102 G HA3 -0.139 3.822 3.960 0.001 0.000 0.227 102 G C -0.102 174.811 174.900 0.020 0.000 0.986 102 G CA -0.124 45.027 45.100 0.085 0.000 0.651 102 G HN 0.553 nan 8.290 nan 0.000 0.523 103 F N 1.497 121.425 119.950 -0.038 0.000 2.389 103 F HA 0.670 5.197 4.527 0.001 0.000 0.337 103 F C 1.146 176.919 175.800 -0.045 0.000 1.112 103 F CA -0.591 57.337 58.000 -0.121 0.000 1.192 103 F CB 0.566 39.480 39.000 -0.144 0.000 1.185 103 F HN 0.296 nan 8.300 nan 0.000 0.552 104 W N 1.243 122.560 121.300 0.029 0.000 2.799 104 W HA 0.767 5.428 4.660 0.001 0.000 0.349 104 W C -1.358 175.176 176.519 0.024 0.000 1.100 104 W CA -1.361 55.970 57.345 -0.022 0.000 1.174 104 W CB 0.977 30.397 29.460 -0.068 0.000 1.427 104 W HN 0.580 nan 8.180 nan 0.000 0.547 105 S N 0.441 116.238 115.700 0.161 0.000 2.565 105 S HA 0.821 5.292 4.470 0.001 0.000 0.269 105 S C -1.789 172.776 174.600 -0.058 0.000 1.153 105 S CA -0.749 57.515 58.200 0.108 0.000 0.835 105 S CB 2.160 65.385 63.200 0.043 0.000 1.122 105 S HN 0.401 nan 8.310 nan 0.000 0.462 106 F N 0.677 120.781 119.950 0.255 0.000 2.588 106 F HA 0.538 5.066 4.527 0.000 0.000 0.310 106 F C -0.222 175.669 175.800 0.151 0.000 1.082 106 F CA -0.776 57.337 58.000 0.188 0.000 0.929 106 F CB 2.210 41.327 39.000 0.196 0.000 1.254 106 F HN 0.535 nan 8.300 nan 0.000 0.455 107 N N 1.558 120.451 118.700 0.321 0.000 2.444 107 N HA 0.444 5.185 4.740 0.001 0.000 0.262 107 N C -0.391 175.258 175.510 0.231 0.000 0.974 107 N CA 0.006 53.188 53.050 0.221 0.000 0.933 107 N CB 2.048 40.626 38.487 0.152 0.000 1.137 107 N HN 0.741 nan 8.380 nan 0.000 0.498 108 T N 0.874 115.552 114.554 0.206 0.000 2.587 108 T HA 0.611 4.962 4.350 0.001 0.000 0.282 108 T C -1.399 173.374 174.700 0.122 0.000 1.018 108 T CA -0.266 61.955 62.100 0.201 0.000 1.120 108 T CB 0.760 69.747 68.868 0.198 0.000 1.538 108 T HN 0.159 nan 8.240 nan 0.000 0.480 109 I N 1.508 122.119 120.570 0.068 0.000 2.740 109 I HA 0.520 4.690 4.170 0.001 0.000 0.303 109 I C -0.371 175.675 176.117 -0.118 0.000 1.044 109 I CA -0.848 60.407 61.300 -0.075 0.000 1.064 109 I CB 1.986 39.841 38.000 -0.242 0.000 1.249 109 I HN 0.555 nan 8.210 nan 0.000 0.433 110 K N 7.146 127.437 120.400 -0.183 0.000 2.349 110 K HA 0.325 4.645 4.320 0.001 0.000 0.288 110 K C -2.352 174.069 176.600 -0.297 0.000 1.058 110 K CA -1.299 54.798 56.287 -0.317 0.000 0.953 110 K CB 0.559 32.818 32.500 -0.402 0.000 0.997 110 K HN 0.280 nan 8.250 nan 0.000 0.477 111 P HA 0.080 nan 4.420 nan 0.000 0.274 111 P C -0.189 176.965 177.300 -0.243 0.000 1.231 111 P CA -0.346 62.595 63.100 -0.265 0.000 0.790 111 P CB 1.078 32.623 31.700 -0.258 0.000 0.951 112 G N 0.654 109.305 108.800 -0.248 0.000 2.547 112 G HA2 0.495 4.455 3.960 0.001 0.000 0.291 112 G HA3 0.495 4.455 3.960 0.001 0.000 0.291 112 G C -0.477 174.327 174.900 -0.160 0.000 1.211 112 G CA -0.560 44.429 45.100 -0.184 0.000 0.950 112 G HN 0.652 nan 8.290 nan 0.000 0.504 113 A N -0.721 122.044 122.820 -0.090 0.000 2.440 113 A HA 0.525 4.845 4.320 0.001 0.000 0.251 113 A C 0.020 177.571 177.584 -0.056 0.000 1.089 113 A CA -0.163 51.850 52.037 -0.040 0.000 0.779 113 A CB 0.525 19.531 19.000 0.009 0.000 1.022 113 A HN 0.712 nan 8.150 nan 0.000 0.492 114 V N 4.723 124.626 119.914 -0.018 0.000 2.547 114 V HA 0.351 4.471 4.120 0.001 0.000 0.299 114 V C -2.176 173.965 176.094 0.078 0.000 1.040 114 V CA -1.673 60.635 62.300 0.013 0.000 0.913 114 V CB 1.620 33.475 31.823 0.054 0.000 0.992 114 V HN 0.787 nan 8.190 nan 0.000 0.449 115 P HA 0.207 nan 4.420 nan 0.000 0.267 115 P C 0.143 177.492 177.300 0.082 0.000 1.200 115 P CA 0.423 63.562 63.100 0.065 0.000 0.772 115 P CB 0.547 32.280 31.700 0.056 0.000 0.855 116 G N 2.061 110.898 108.800 0.062 0.000 2.753 116 G HA2 0.457 4.417 3.960 0.001 0.000 0.285 116 G HA3 0.457 4.417 3.960 0.001 0.000 0.285 116 G C -0.570 174.350 174.900 0.034 0.000 1.344 116 G CA -0.863 44.267 45.100 0.052 0.000 1.050 116 G HN 0.329 nan 8.290 nan 0.000 0.532 117 R N -0.199 120.312 120.500 0.019 0.000 2.615 117 R HA 0.291 4.631 4.340 0.001 0.000 0.270 117 R C -0.029 176.278 176.300 0.011 0.000 1.081 117 R CA -0.234 55.873 56.100 0.012 0.000 1.154 117 R CB 0.368 30.669 30.300 0.001 0.000 1.063 117 R HN 0.554 nan 8.270 nan 0.000 0.519 118 K N 1.020 121.425 120.400 0.009 0.000 3.490 118 K HA -0.261 4.059 4.320 0.001 0.000 0.273 118 K C 0.569 177.175 176.600 0.009 0.000 0.916 118 K CA 0.614 56.906 56.287 0.007 0.000 0.718 118 K CB -1.677 30.825 32.500 0.003 0.000 1.477 118 K HN 1.154 nan 8.250 nan 0.000 0.452 119 G N -0.258 108.549 108.800 0.013 0.000 2.180 119 G HA2 -0.408 3.552 3.960 0.001 0.000 0.263 119 G HA3 -0.408 3.552 3.960 0.001 0.000 0.263 119 G C 0.246 175.155 174.900 0.016 0.000 0.989 119 G CA 0.754 45.863 45.100 0.014 0.000 0.692 119 G HN 0.858 nan 8.290 nan 0.000 0.526 120 S N -1.157 114.553 115.700 0.018 0.000 2.681 120 S HA 0.769 5.239 4.470 0.001 0.000 0.270 120 S C 0.014 174.632 174.600 0.030 0.000 1.209 120 S CA 0.316 58.528 58.200 0.020 0.000 0.988 120 S CB 2.037 65.247 63.200 0.016 0.000 1.006 120 S HN 0.551 nan 8.310 nan 0.000 0.558 121 T N 1.720 116.296 114.554 0.035 0.000 2.812 121 T HA 0.402 4.752 4.350 0.001 0.000 0.282 121 T C -0.647 174.095 174.700 0.071 0.000 0.990 121 T CA -0.575 61.554 62.100 0.049 0.000 0.960 121 T CB 1.328 70.220 68.868 0.039 0.000 0.948 121 T HN 0.632 nan 8.240 nan 0.000 0.438 122 Q N 1.286 121.149 119.800 0.104 0.000 2.260 122 Q HA 0.668 5.008 4.340 0.001 0.000 0.242 122 Q C 0.119 176.237 176.000 0.196 0.000 0.932 122 Q CA -0.832 55.063 55.803 0.154 0.000 0.891 122 Q CB 1.169 30.035 28.738 0.213 0.000 1.222 122 Q HN 0.792 nan 8.270 nan 0.000 0.453 123 A N 2.579 125.558 122.820 0.265 0.000 2.332 123 A HA 0.385 4.705 4.320 0.001 0.000 0.258 123 A C -2.233 175.554 177.584 0.339 0.000 1.087 123 A CA -1.274 50.935 52.037 0.287 0.000 0.802 123 A CB -0.320 18.892 19.000 0.354 0.000 1.042 123 A HN 0.423 nan 8.150 nan 0.000 0.489 124 P HA 0.185 nan 4.420 nan 0.000 0.265 124 P C -0.681 176.713 177.300 0.155 0.000 1.193 124 P CA 0.894 64.093 63.100 0.164 0.000 0.765 124 P CB 0.302 32.112 31.700 0.183 0.000 0.823 125 H N 1.279 120.267 119.070 -0.137 0.000 3.042 125 H HA 0.531 5.087 4.556 0.000 0.000 0.346 125 H C -1.501 173.656 175.328 -0.285 0.000 1.294 125 H CA -0.953 54.796 56.048 -0.498 0.000 1.141 125 H CB 0.681 29.881 29.762 -0.938 0.000 1.872 125 H HN 0.176 nan 8.280 nan 0.000 0.541 126 I N 1.535 121.941 120.570 -0.275 0.000 2.433 126 I HA 0.203 4.374 4.170 0.001 0.000 0.292 126 I C -0.022 176.046 176.117 -0.081 0.000 1.001 126 I CA -0.614 60.580 61.300 -0.176 0.000 1.119 126 I CB 2.061 39.960 38.000 -0.167 0.000 1.289 126 I HN 0.450 nan 8.210 nan 0.000 0.438 127 S N 6.600 122.333 115.700 0.054 0.000 2.513 127 S HA 0.570 5.041 4.470 0.001 0.000 0.276 127 S C -0.501 174.161 174.600 0.105 0.000 1.254 127 S CA -0.399 57.892 58.200 0.152 0.000 1.053 127 S CB 0.924 64.298 63.200 0.291 0.000 0.958 127 S HN 0.379 nan 8.310 nan 0.000 0.491 128 L N 4.273 125.555 121.223 0.098 0.000 2.401 128 L HA 0.744 5.084 4.340 0.001 0.000 0.266 128 L C -1.212 175.682 176.870 0.040 0.000 0.991 128 L CA -0.674 54.183 54.840 0.027 0.000 0.818 128 L CB 1.488 43.533 42.059 -0.023 0.000 1.321 128 L HN 0.683 nan 8.230 nan 0.000 0.413 129 I N 3.956 124.474 120.570 -0.086 0.000 2.647 129 I HA 0.537 4.707 4.170 0.001 0.000 0.295 129 I C -1.431 174.428 176.117 -0.429 0.000 1.078 129 I CA -0.580 60.528 61.300 -0.321 0.000 1.048 129 I CB 2.150 39.888 38.000 -0.437 0.000 1.239 129 I HN 0.539 nan 8.210 nan 0.000 0.421 130 I N 6.688 126.904 120.570 -0.590 0.000 2.465 130 I HA 0.444 4.614 4.170 0.001 0.000 0.291 130 I C -1.292 174.472 176.117 -0.588 0.000 1.014 130 I CA -0.306 60.719 61.300 -0.459 0.000 1.093 130 I CB 1.719 39.543 38.000 -0.293 0.000 1.267 130 I HN 0.300 nan 8.210 nan 0.000 0.431 131 F N 4.289 124.185 119.950 -0.090 0.000 2.563 131 F HA 0.916 5.443 4.527 0.000 0.000 0.316 131 F C 0.198 175.964 175.800 -0.057 0.000 1.076 131 F CA -0.635 57.325 58.000 -0.067 0.000 0.921 131 F CB 2.168 41.154 39.000 -0.023 0.000 1.209 131 F HN 0.523 nan 8.300 nan 0.000 0.462 132 A N 1.704 124.613 122.820 0.147 0.000 2.549 132 A HA 0.562 4.882 4.320 0.001 0.000 0.291 132 A C -1.042 176.555 177.584 0.020 0.000 1.034 132 A CA -1.101 50.969 52.037 0.054 0.000 0.655 132 A CB 1.006 19.997 19.000 -0.016 0.000 1.299 132 A HN 0.872 nan 8.150 nan 0.000 0.427 133 R N 0.320 120.813 120.500 -0.012 0.000 2.638 133 R HA 0.348 4.688 4.340 0.001 0.000 0.268 133 R C 1.231 177.510 176.300 -0.034 0.000 1.006 133 R CA 2.024 58.103 56.100 -0.034 0.000 1.088 133 R CB -0.005 30.250 30.300 -0.074 0.000 0.950 133 R HN 2.563 nan 8.270 nan 0.000 0.419 134 G N 3.395 112.177 108.800 -0.030 0.000 2.212 134 G HA2 -0.286 3.675 3.960 0.001 0.000 0.266 134 G HA3 -0.286 3.675 3.960 0.001 0.000 0.266 134 G C 0.176 175.054 174.900 -0.037 0.000 0.978 134 G CA 0.390 45.470 45.100 -0.033 0.000 0.632 134 G HN 0.571 nan 8.290 nan 0.000 0.537 135 I N 1.516 122.067 120.570 -0.031 0.000 2.328 135 I HA 0.265 4.436 4.170 0.001 0.000 0.287 135 I C 0.808 176.918 176.117 -0.013 0.000 1.012 135 I CA -0.908 60.363 61.300 -0.047 0.000 1.195 135 I CB 1.312 39.273 38.000 -0.066 0.000 1.350 135 I HN -0.067 nan 8.210 nan 0.000 0.464 136 N N 6.172 124.859 118.700 -0.021 0.000 2.354 136 N HA 0.155 4.896 4.740 0.001 0.000 0.179 136 N C 0.164 175.688 175.510 0.023 0.000 1.021 136 N CA 1.112 54.163 53.050 0.002 0.000 0.887 136 N CB 0.445 38.929 38.487 -0.004 0.000 0.974 136 N HN 0.468 nan 8.380 nan 0.000 0.437 137 I N -0.314 120.259 120.570 0.004 0.000 2.533 137 I HA 0.292 4.463 4.170 0.001 0.000 0.290 137 I C 0.440 176.532 176.117 -0.043 0.000 1.056 137 I CA -1.250 60.065 61.300 0.025 0.000 1.057 137 I CB 2.159 40.166 38.000 0.013 0.000 1.240 137 I HN -0.153 nan 8.210 nan 0.000 0.423 138 G N 6.088 114.882 108.800 -0.010 0.000 2.224 138 G HA2 0.233 4.193 3.960 0.001 0.000 0.239 138 G HA3 0.233 4.193 3.960 0.001 0.000 0.239 138 G C -0.366 174.221 174.900 -0.523 0.000 1.240 138 G CA -0.183 44.654 45.100 -0.439 0.000 0.896 138 G HN 0.475 nan 8.290 nan 0.000 0.496 139 L N 3.441 124.320 121.223 -0.573 0.000 2.275 139 L HA 0.297 4.637 4.340 0.001 0.000 0.288 139 L C 0.265 176.938 176.870 -0.329 0.000 1.046 139 L CA -0.791 53.759 54.840 -0.484 0.000 0.805 139 L CB 0.967 42.543 42.059 -0.806 0.000 1.193 139 L HN 0.502 nan 8.230 nan 0.000 0.426 140 H N 1.684 120.793 119.070 0.065 0.000 2.473 140 H HA 0.464 5.020 4.556 0.000 0.000 0.327 140 H C -0.236 175.319 175.328 0.379 0.000 1.105 140 H CA -0.095 56.065 56.048 0.186 0.000 1.280 140 H CB 2.221 32.109 29.762 0.211 0.000 1.450 140 H HN 0.531 nan 8.280 nan 0.000 0.492 141 T N 2.114 116.942 114.554 0.457 0.000 2.754 141 T HA 0.519 4.869 4.350 0.001 0.000 0.296 141 T C -0.931 173.985 174.700 0.359 0.000 1.205 141 T CA -0.767 61.572 62.100 0.398 0.000 1.009 141 T CB 1.847 70.870 68.868 0.257 0.000 1.368 141 T HN 0.625 nan 8.240 nan 0.000 0.509 142 R N 0.463 121.152 120.500 0.315 0.000 2.795 142 R HA 0.730 5.070 4.340 0.001 0.000 0.275 142 R C -1.545 174.666 176.300 -0.149 0.000 0.981 142 R CA -0.836 55.317 56.100 0.088 0.000 0.917 142 R CB 2.385 32.748 30.300 0.105 0.000 1.202 142 R HN 0.392 nan 8.270 nan 0.000 0.469 143 V N 3.074 122.701 119.914 -0.480 0.000 2.384 143 V HA 0.406 4.527 4.120 0.001 0.000 0.287 143 V C -0.944 174.635 176.094 -0.858 0.000 1.020 143 V CA -0.699 61.111 62.300 -0.817 0.000 0.850 143 V CB 0.826 32.072 31.823 -0.961 0.000 0.987 143 V HN 0.591 nan 8.190 nan 0.000 0.436 144 Y N 3.506 123.426 120.300 -0.633 0.000 2.596 144 Y HA 0.741 5.291 4.550 0.000 0.000 0.326 144 Y C -0.304 175.057 175.900 -0.897 0.000 1.167 144 Y CA -0.944 56.762 58.100 -0.656 0.000 1.246 144 Y CB 1.531 39.859 38.460 -0.219 0.000 1.347 144 Y HN 0.487 nan 8.280 nan 0.000 0.515 145 F N 0.527 120.517 119.950 0.066 0.000 2.482 145 F HA 0.227 4.755 4.527 0.001 0.000 0.331 145 F C 0.849 176.722 175.800 0.121 0.000 1.115 145 F CA -1.349 56.628 58.000 -0.039 0.000 0.955 145 F CB 1.131 39.986 39.000 -0.242 0.000 1.136 145 F HN 0.535 nan 8.300 nan 0.000 0.452 146 D N 0.261 120.868 120.400 0.345 0.000 2.263 146 D HA -0.198 4.443 4.640 0.001 0.000 0.208 146 D C 0.916 177.352 176.300 0.227 0.000 0.971 146 D CA 1.222 55.373 54.000 0.251 0.000 0.867 146 D CB -0.467 40.467 40.800 0.224 0.000 0.929 146 D HN 0.592 nan 8.370 nan 0.000 0.492 147 D N 0.097 120.669 120.400 0.286 0.000 2.319 147 D HA -0.071 4.569 4.640 0.001 0.000 0.230 147 D C 0.302 176.703 176.300 0.168 0.000 1.094 147 D CA 0.068 54.189 54.000 0.201 0.000 0.856 147 D CB -0.136 40.784 40.800 0.200 0.000 0.915 147 D HN 0.154 nan 8.370 nan 0.000 0.517 148 E N 0.064 120.379 120.200 0.192 0.000 2.869 148 E HA 0.283 4.634 4.350 0.001 0.000 0.207 148 E C 1.256 177.931 176.600 0.125 0.000 0.986 148 E CA -0.267 56.229 56.400 0.159 0.000 1.131 148 E CB 0.997 30.828 29.700 0.218 0.000 1.098 148 E HN 0.267 nan 8.360 nan 0.000 0.459 149 A N 0.993 123.875 122.820 0.103 0.000 1.927 149 A HA -0.306 4.015 4.320 0.001 0.000 0.220 149 A C 2.153 179.767 177.584 0.050 0.000 1.185 149 A CA 2.221 54.300 52.037 0.070 0.000 0.639 149 A CB -0.224 18.812 19.000 0.059 0.000 0.820 149 A HN 0.255 nan 8.150 nan 0.000 0.451 150 E N -0.201 120.029 120.200 0.051 0.000 2.051 150 E HA -0.071 4.279 4.350 0.001 0.000 0.192 150 E C 2.070 178.694 176.600 0.040 0.000 0.991 150 E CA 1.722 58.145 56.400 0.038 0.000 0.799 150 E CB -0.443 29.278 29.700 0.036 0.000 0.748 150 E HN 0.510 nan 8.360 nan 0.000 0.449 151 A N 0.563 123.419 122.820 0.060 0.000 1.930 151 A HA -0.172 4.149 4.320 0.001 0.000 0.217 151 A C 1.955 179.579 177.584 0.066 0.000 1.175 151 A CA 1.590 53.669 52.037 0.071 0.000 0.627 151 A CB -0.682 18.379 19.000 0.101 0.000 0.815 151 A HN 0.273 nan 8.150 nan 0.000 0.443 152 N N 0.789 119.525 118.700 0.061 0.000 2.166 152 N HA -0.113 4.627 4.740 0.001 0.000 0.186 152 N C 1.748 177.228 175.510 -0.050 0.000 1.019 152 N CA 1.519 54.561 53.050 -0.014 0.000 0.856 152 N CB -0.597 37.870 38.487 -0.034 0.000 0.993 152 N HN 0.471 nan 8.380 nan 0.000 0.426 153 A N 0.760 123.570 122.820 -0.016 0.000 2.070 153 A HA -0.091 4.229 4.320 0.001 0.000 0.220 153 A C 1.552 179.125 177.584 -0.019 0.000 1.159 153 A CA 1.250 53.275 52.037 -0.021 0.000 0.656 153 A CB -0.129 18.868 19.000 -0.005 0.000 0.800 153 A HN 0.313 nan 8.150 nan 0.000 0.453 154 K N -0.131 120.266 120.400 -0.006 0.000 2.455 154 K HA 0.142 4.462 4.320 0.001 0.000 0.206 154 K C -0.670 175.931 176.600 0.001 0.000 1.027 154 K CA -0.090 56.197 56.287 -0.001 0.000 1.113 154 K CB 0.295 32.802 32.500 0.012 0.000 0.850 154 K HN 0.419 nan 8.250 nan 0.000 0.503 155 D N 1.404 121.796 120.400 -0.014 0.000 2.312 155 D HA 0.072 4.712 4.640 0.001 0.000 0.252 155 D C -1.763 174.522 176.300 -0.025 0.000 1.150 155 D CA -2.189 51.809 54.000 -0.002 0.000 0.870 155 D CB 1.422 42.209 40.800 -0.021 0.000 1.153 155 D HN -0.194 nan 8.370 nan 0.000 0.457 156 P HA -0.192 nan 4.420 nan 0.000 0.214 156 P C 1.392 178.673 177.300 -0.033 0.000 1.163 156 P CA 0.611 63.700 63.100 -0.019 0.000 0.883 156 P CB 0.187 31.879 31.700 -0.013 0.000 0.788 157 V N -0.566 119.323 119.914 -0.042 0.000 2.261 157 V HA -0.229 3.891 4.120 0.001 0.000 0.246 157 V C 2.507 178.598 176.094 -0.004 0.000 1.047 157 V CA 1.689 63.953 62.300 -0.059 0.000 1.015 157 V CB -1.313 30.432 31.823 -0.129 0.000 0.642 157 V HN 0.063 nan 8.190 nan 0.000 0.446 158 L N 0.308 121.489 121.223 -0.069 0.000 2.079 158 L HA -0.189 4.151 4.340 0.001 0.000 0.210 158 L C 2.288 179.128 176.870 -0.050 0.000 1.081 158 L CA 1.444 56.218 54.840 -0.111 0.000 0.752 158 L CB -0.602 41.270 42.059 -0.311 0.000 0.896 158 L HN 0.433 nan 8.230 nan 0.000 0.433 159 N N -0.648 118.022 118.700 -0.050 0.000 2.457 159 N HA -0.091 4.649 4.740 0.001 0.000 0.180 159 N C 1.861 177.353 175.510 -0.030 0.000 1.050 159 N CA 1.234 54.260 53.050 -0.041 0.000 0.906 159 N CB 0.072 38.534 38.487 -0.041 0.000 0.968 159 N HN 0.325 nan 8.380 nan 0.000 0.445 160 S N -0.052 115.644 115.700 -0.007 0.000 2.603 160 S HA 0.138 4.608 4.470 0.001 0.000 0.220 160 S C 0.714 175.332 174.600 0.030 0.000 0.967 160 S CA -0.237 57.964 58.200 0.002 0.000 0.920 160 S CB -0.322 62.885 63.200 0.012 0.000 0.773 160 S HN 0.114 nan 8.310 nan 0.000 0.529 161 I N 3.083 123.684 120.570 0.051 0.000 2.291 161 I HA 0.165 4.335 4.170 0.001 0.000 0.290 161 I C 1.484 177.574 176.117 -0.045 0.000 1.050 161 I CA -0.445 60.911 61.300 0.093 0.000 1.245 161 I CB 1.194 39.287 38.000 0.156 0.000 1.405 161 I HN 0.415 nan 8.210 nan 0.000 0.478 162 E N 5.879 125.908 120.200 -0.285 0.000 2.204 162 E HA -0.136 4.214 4.350 0.001 0.000 0.195 162 E C -0.146 176.156 176.600 -0.497 0.000 0.990 162 E CA 0.747 56.839 56.400 -0.513 0.000 0.821 162 E CB 0.132 29.356 29.700 -0.793 0.000 0.750 162 E HN 0.482 nan 8.360 nan 0.000 0.477 163 W N 1.203 122.498 121.300 -0.008 0.000 2.422 163 W HA 0.475 5.135 4.660 0.000 0.000 0.349 163 W C 0.901 177.408 176.519 -0.020 0.000 1.062 163 W CA -0.424 56.912 57.345 -0.015 0.000 1.497 163 W CB 0.387 29.835 29.460 -0.019 0.000 1.407 163 W HN 0.161 nan 8.180 nan 0.000 0.393 164 A N 2.132 124.998 122.820 0.078 0.000 2.024 164 A HA -0.229 4.091 4.320 0.001 0.000 0.220 164 A C 2.170 179.794 177.584 0.066 0.000 1.164 164 A CA 2.291 54.357 52.037 0.047 0.000 0.643 164 A CB -0.677 18.329 19.000 0.011 0.000 0.806 164 A HN 0.523 nan 8.150 nan 0.000 0.451 165 T N -0.959 113.652 114.554 0.094 0.000 2.929 165 T HA -0.126 4.224 4.350 0.001 0.000 0.271 165 T C 1.852 176.583 174.700 0.052 0.000 1.085 165 T CA 1.523 63.663 62.100 0.066 0.000 1.125 165 T CB -0.361 68.546 68.868 0.065 0.000 0.874 165 T HN 0.621 nan 8.240 nan 0.000 0.494 166 R N -0.121 120.429 120.500 0.083 0.000 2.246 166 R HA 0.209 4.549 4.340 0.001 0.000 0.199 166 R C 2.658 178.967 176.300 0.014 0.000 0.984 166 R CA 0.253 56.373 56.100 0.034 0.000 1.015 166 R CB -0.044 30.286 30.300 0.050 0.000 0.930 166 R HN 0.384 nan 8.270 nan 0.000 0.475 167 R N 1.566 122.084 120.500 0.029 0.000 2.105 167 R HA -0.204 4.136 4.340 0.001 0.000 0.239 167 R C 2.338 178.633 176.300 -0.007 0.000 1.135 167 R CA 1.879 57.977 56.100 -0.004 0.000 0.967 167 R CB -0.291 29.994 30.300 -0.025 0.000 0.861 167 R HN 0.431 nan 8.270 nan 0.000 0.442 168 Q N 0.580 120.384 119.800 0.007 0.000 2.291 168 Q HA -0.108 4.233 4.340 0.001 0.000 0.206 168 Q C 1.499 177.527 176.000 0.047 0.000 0.976 168 Q CA 1.748 57.566 55.803 0.025 0.000 0.875 168 Q CB -0.375 28.378 28.738 0.024 0.000 0.927 168 Q HN 0.309 nan 8.270 nan 0.000 0.450 169 T N -1.197 113.369 114.554 0.020 0.000 3.051 169 T HA 0.003 4.353 4.350 0.001 0.000 0.269 169 T C 1.509 176.291 174.700 0.138 0.000 1.127 169 T CA 0.569 62.676 62.100 0.012 0.000 1.107 169 T CB -0.155 68.665 68.868 -0.081 0.000 0.898 169 T HN 0.336 nan 8.240 nan 0.000 0.517 170 L N 0.964 122.293 121.223 0.177 0.000 2.607 170 L HA 0.338 4.678 4.340 0.001 0.000 0.228 170 L C -0.069 176.997 176.870 0.326 0.000 1.123 170 L CA -0.306 54.735 54.840 0.335 0.000 0.890 170 L CB 0.373 42.588 42.059 0.260 0.000 1.103 170 L HN 0.142 nan 8.230 nan 0.000 0.468 171 V N 0.925 120.993 119.914 0.257 0.000 2.350 171 V HA 0.493 4.613 4.120 0.001 0.000 0.276 171 V C 0.606 176.865 176.094 0.274 0.000 1.028 171 V CA -0.673 61.742 62.300 0.192 0.000 0.860 171 V CB 1.185 33.085 31.823 0.129 0.000 0.990 171 V HN 0.201 nan 8.190 nan 0.000 0.453 172 A N 5.476 128.429 122.820 0.223 0.000 2.322 172 A HA 0.599 4.920 4.320 0.001 0.000 0.269 172 A C 0.112 177.940 177.584 0.407 0.000 1.094 172 A CA -0.529 51.730 52.037 0.369 0.000 0.807 172 A CB 0.433 19.604 19.000 0.284 0.000 1.047 172 A HN 0.809 nan 8.150 nan 0.000 0.487 173 K N 1.361 121.988 120.400 0.378 0.000 2.211 173 K HA 0.276 4.597 4.320 0.001 0.000 0.275 173 K C 0.025 176.770 176.600 0.243 0.000 1.024 173 K CA -0.426 56.038 56.287 0.294 0.000 0.887 173 K CB 1.438 34.045 32.500 0.179 0.000 1.084 173 K HN 0.695 nan 8.250 nan 0.000 0.463 174 R N 2.805 123.389 120.500 0.139 0.000 2.438 174 R HA 0.090 4.430 4.340 0.001 0.000 0.287 174 R C -0.620 175.592 176.300 -0.147 0.000 1.077 174 R CA 0.384 56.325 56.100 -0.265 0.000 1.034 174 R CB 0.599 30.786 30.300 -0.189 0.000 0.993 174 R HN 0.692 nan 8.270 nan 0.000 0.459 175 E N 2.209 122.287 120.200 -0.205 0.000 2.429 175 E HA 0.205 4.556 4.350 0.001 0.000 0.276 175 E C -1.361 175.166 176.600 -0.122 0.000 0.953 175 E CA -0.778 55.560 56.400 -0.104 0.000 0.787 175 E CB 2.343 32.011 29.700 -0.052 0.000 1.307 175 E HN 0.507 nan 8.360 nan 0.000 0.458 176 E N 1.553 121.708 120.200 -0.076 0.000 2.593 176 E HA 0.241 4.592 4.350 0.001 0.000 0.232 176 E C -1.127 175.446 176.600 -0.045 0.000 1.026 176 E CA -0.468 55.892 56.400 -0.066 0.000 0.772 176 E CB 1.001 30.666 29.700 -0.058 0.000 1.310 176 E HN 0.032 nan 8.360 nan 0.000 0.413 177 R N 2.513 122.988 120.500 -0.043 0.000 2.351 177 R HA 0.055 4.395 4.340 0.001 0.000 0.321 177 R C -0.658 175.625 176.300 -0.028 0.000 1.182 177 R CA -0.092 55.988 56.100 -0.033 0.000 1.011 177 R CB -0.328 29.952 30.300 -0.034 0.000 1.048 177 R HN 0.349 nan 8.270 nan 0.000 0.490 178 D N 2.676 123.061 120.400 -0.025 0.000 2.697 178 D HA -0.200 4.440 4.640 0.001 0.000 0.238 178 D C 0.990 177.278 176.300 -0.019 0.000 1.152 178 D CA 1.697 55.685 54.000 -0.021 0.000 0.666 178 D CB -1.180 39.608 40.800 -0.019 0.000 1.037 178 D HN 0.870 nan 8.370 nan 0.000 0.423 179 G N -0.479 108.308 108.800 -0.022 0.000 2.268 179 G HA2 -0.342 3.618 3.960 0.001 0.000 0.240 179 G HA3 -0.342 3.618 3.960 0.001 0.000 0.240 179 G C 0.170 175.057 174.900 -0.023 0.000 1.010 179 G CA 0.394 45.481 45.100 -0.021 0.000 0.618 179 G HN 0.500 nan 8.290 nan 0.000 0.516 180 E N 0.330 120.516 120.200 -0.023 0.000 2.283 180 E HA 0.491 4.841 4.350 0.001 0.000 0.278 180 E C -0.091 176.484 176.600 -0.041 0.000 1.027 180 E CA -0.544 55.843 56.400 -0.022 0.000 0.843 180 E CB 2.050 31.744 29.700 -0.011 0.000 1.062 180 E HN 0.122 nan 8.360 nan 0.000 0.401 181 V N 3.878 123.763 119.914 -0.048 0.000 2.432 181 V HA 0.207 4.327 4.120 0.001 0.000 0.275 181 V C -0.035 176.002 176.094 -0.094 0.000 1.043 181 V CA -0.435 61.800 62.300 -0.107 0.000 0.925 181 V CB 1.322 33.076 31.823 -0.116 0.000 0.985 181 V HN 0.363 nan 8.190 nan 0.000 0.466 182 V N 5.340 125.156 119.914 -0.162 0.000 2.656 182 V HA 0.487 4.607 4.120 0.001 0.000 0.307 182 V C -1.249 174.741 176.094 -0.173 0.000 1.051 182 V CA -0.805 61.452 62.300 -0.070 0.000 0.893 182 V CB 2.030 33.841 31.823 -0.021 0.000 0.999 182 V HN 0.728 nan 8.190 nan 0.000 0.426 183 Y N 3.220 123.606 120.300 0.143 0.000 2.328 183 Y HA 0.664 5.214 4.550 0.001 0.000 0.337 183 Y C 0.268 176.276 175.900 0.180 0.000 0.966 183 Y CA -0.645 57.572 58.100 0.195 0.000 1.136 183 Y CB 1.599 40.235 38.460 0.293 0.000 1.170 183 Y HN 0.580 nan 8.280 nan 0.000 0.470 184 R N 3.585 124.270 120.500 0.308 0.000 2.254 184 R HA 0.446 4.786 4.340 0.001 0.000 0.318 184 R C -2.121 174.380 176.300 0.334 0.000 1.031 184 R CA -0.511 55.727 56.100 0.230 0.000 0.905 184 R CB 0.062 30.461 30.300 0.165 0.000 1.050 184 R HN 0.506 nan 8.270 nan 0.000 0.456 185 F N 4.341 124.348 119.950 0.096 0.000 2.577 185 F HA 0.410 4.937 4.527 0.000 0.000 0.344 185 F C -1.278 174.634 175.800 0.187 0.000 1.145 185 F CA -1.086 57.020 58.000 0.177 0.000 0.996 185 F CB 1.290 40.462 39.000 0.288 0.000 1.248 185 F HN 0.550 nan 8.300 nan 0.000 0.447 186 D N 6.556 126.820 120.400 -0.226 0.000 2.177 186 D HA 0.440 5.080 4.640 0.001 0.000 0.247 186 D C -0.166 175.929 176.300 -0.342 0.000 1.063 186 D CA 0.102 54.016 54.000 -0.144 0.000 0.867 186 D CB 2.295 43.154 40.800 0.098 0.000 1.168 186 D HN 0.421 nan 8.370 nan 0.000 0.445 187 I N 2.220 122.723 120.570 -0.111 0.000 2.354 187 I HA 0.311 4.481 4.170 0.001 0.000 0.292 187 I C 0.364 176.556 176.117 0.125 0.000 0.989 187 I CA -0.669 60.580 61.300 -0.085 0.000 1.188 187 I CB 1.246 39.267 38.000 0.035 0.000 1.342 187 I HN -0.039 nan 8.210 nan 0.000 0.457 188 R N 6.302 126.855 120.500 0.088 0.000 2.288 188 R HA 0.441 4.782 4.340 0.001 0.000 0.326 188 R C 0.628 177.030 176.300 0.169 0.000 0.959 188 R CA -0.515 55.674 56.100 0.148 0.000 0.834 188 R CB 1.697 32.022 30.300 0.043 0.000 1.157 188 R HN 0.684 nan 8.270 nan 0.000 0.470 189 I N 0.834 121.527 120.570 0.206 0.000 2.394 189 I HA -0.199 3.971 4.170 0.001 0.000 0.251 189 I C 0.988 177.208 176.117 0.172 0.000 1.136 189 I CA 1.396 62.837 61.300 0.234 0.000 1.425 189 I CB 0.106 38.153 38.000 0.079 0.000 1.079 189 I HN 0.490 nan 8.210 nan 0.000 0.425 190 Q N -0.260 119.596 119.800 0.094 0.000 2.377 190 Q HA 0.493 4.834 4.340 0.001 0.000 0.279 190 Q C -0.424 175.583 176.000 0.011 0.000 1.049 190 Q CA 0.053 55.884 55.803 0.047 0.000 0.825 190 Q CB 2.273 31.027 28.738 0.027 0.000 1.401 190 Q HN 0.272 nan 8.270 nan 0.000 0.404 191 G N 2.069 110.861 108.800 -0.013 0.000 2.472 191 G HA2 -0.194 3.766 3.960 0.001 0.000 0.205 191 G HA3 -0.194 3.766 3.960 0.001 0.000 0.205 191 G C -1.058 173.812 174.900 -0.050 0.000 1.270 191 G CA -0.462 44.618 45.100 -0.033 0.000 0.974 191 G HN 0.646 nan 8.290 nan 0.000 0.542 192 E N 1.372 121.538 120.200 -0.057 0.000 2.414 192 E HA 0.254 4.605 4.350 0.001 0.000 0.263 192 E C 0.506 177.061 176.600 -0.074 0.000 1.000 192 E CA 0.435 56.796 56.400 -0.066 0.000 0.914 192 E CB 0.083 29.744 29.700 -0.065 0.000 0.948 192 E HN 0.525 nan 8.360 nan 0.000 0.444 193 N N 2.298 120.952 118.700 -0.076 0.000 2.735 193 N HA -0.228 4.512 4.740 0.001 0.000 0.248 193 N C -0.560 174.895 175.510 -0.092 0.000 1.083 193 N CA 0.949 53.951 53.050 -0.081 0.000 0.703 193 N CB -1.080 37.360 38.487 -0.079 0.000 1.005 193 N HN 0.627 nan 8.380 nan 0.000 0.550 194 E N 0.597 120.742 120.200 -0.093 0.000 2.415 194 E HA 0.052 4.402 4.350 0.001 0.000 0.263 194 E C -0.283 176.207 176.600 -0.183 0.000 0.995 194 E CA 0.168 56.513 56.400 -0.091 0.000 0.915 194 E CB 0.583 30.244 29.700 -0.066 0.000 0.951 194 E HN 0.098 nan 8.360 nan 0.000 0.449 195 T N 3.179 117.579 114.554 -0.256 0.000 2.930 195 T HA 0.056 4.406 4.350 0.001 0.000 0.306 195 T C -0.021 174.202 174.700 -0.795 0.000 1.045 195 T CA -0.610 61.208 62.100 -0.470 0.000 1.134 195 T CB 0.916 69.466 68.868 -0.530 0.000 0.961 195 T HN 0.280 nan 8.240 nan 0.000 0.545 196 V N 3.966 123.497 119.914 -0.637 0.000 2.572 196 V HA 0.254 4.374 4.120 0.001 0.000 0.291 196 V C -0.294 175.191 176.094 -1.016 0.000 1.039 196 V CA 0.230 62.126 62.300 -0.674 0.000 1.055 196 V CB -0.272 31.248 31.823 -0.505 0.000 0.969 196 V HN 0.623 nan 8.190 nan 0.000 0.482 197 F N 4.179 123.922 119.950 -0.344 0.000 2.546 197 F HA 0.703 5.231 4.527 0.001 0.000 0.320 197 F C -0.268 175.379 175.800 -0.255 0.000 1.076 197 F CA -0.885 56.958 58.000 -0.262 0.000 0.928 197 F CB 1.583 40.533 39.000 -0.084 0.000 1.189 197 F HN 0.242 nan 8.300 nan 0.000 0.465 198 F N 0.457 120.585 119.950 0.298 0.000 2.507 198 F HA 0.351 4.878 4.527 0.000 0.000 0.327 198 F C 0.006 175.910 175.800 0.172 0.000 1.068 198 F CA -1.079 57.033 58.000 0.187 0.000 0.965 198 F CB 1.066 40.144 39.000 0.129 0.000 1.192 198 F HN 0.266 nan 8.300 nan 0.000 0.476 199 D N 3.250 123.850 120.400 0.333 0.000 2.373 199 D HA 0.341 4.982 4.640 0.001 0.000 0.227 199 D C -0.425 175.924 176.300 0.081 0.000 1.091 199 D CA -0.137 53.974 54.000 0.185 0.000 0.840 199 D CB 0.569 41.454 40.800 0.142 0.000 1.060 199 D HN 0.524 nan 8.370 nan 0.000 0.502 200 I N 0.000 120.537 120.570 -0.055 0.000 2.984 200 I HA 0.000 4.170 4.170 0.001 0.000 0.288 200 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 200 I CB 0.000 37.826 38.000 -0.290 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494