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 3eyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRSSQRIV HSNGNTYLEW YQQTPGKAPK DATA SEQUENCE LLIYKVSNRF SGVPSRFSGS GSGTDFTFTI SSLQPEDIAT YYcFQGSHVP DATA SEQUENCE FTFGQGTKLQ ITRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.278 176.300 -0.036 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 2 I N 2.720 123.264 120.570 -0.043 0.000 2.278 2 I HA 0.276 4.449 4.170 0.004 0.000 0.296 2 I C -0.303 175.799 176.117 -0.025 0.000 1.121 2 I CA -0.160 61.116 61.300 -0.040 0.000 1.267 2 I CB 0.840 38.807 38.000 -0.054 0.000 1.447 2 I HN 0.133 nan 8.210 nan 0.000 0.509 3 Q N 5.547 125.342 119.800 -0.008 0.000 2.259 3 Q HA 0.428 4.771 4.340 0.004 0.000 0.249 3 Q C -0.551 175.454 176.000 0.009 0.000 0.914 3 Q CA 0.061 55.869 55.803 0.008 0.000 0.904 3 Q CB 1.338 30.088 28.738 0.021 0.000 1.213 3 Q HN 0.411 nan 8.270 nan 0.000 0.428 4 M N 2.202 121.811 119.600 0.016 0.000 2.072 4 M HA 0.318 4.800 4.480 0.004 0.000 0.331 4 M C -0.919 175.418 176.300 0.061 0.000 1.004 4 M CA -0.290 55.019 55.300 0.015 0.000 0.952 4 M CB 1.050 33.633 32.600 -0.028 0.000 1.511 4 M HN 0.447 nan 8.290 nan 0.000 0.422 5 T N 3.614 118.214 114.554 0.077 0.000 2.770 5 T HA 0.431 4.784 4.350 0.004 0.000 0.297 5 T C 0.228 175.006 174.700 0.130 0.000 0.997 5 T CA -0.505 61.653 62.100 0.098 0.000 0.949 5 T CB 1.230 70.150 68.868 0.086 0.000 0.941 5 T HN 0.494 nan 8.240 nan 0.000 0.457 6 Q N 1.692 121.579 119.800 0.145 0.000 2.227 6 Q HA 0.653 4.996 4.340 0.004 0.000 0.245 6 Q C -0.538 175.556 176.000 0.158 0.000 0.926 6 Q CA -0.603 55.314 55.803 0.190 0.000 0.895 6 Q CB 1.225 30.089 28.738 0.209 0.000 1.230 6 Q HN 0.619 nan 8.270 nan 0.000 0.450 7 S N 2.040 117.842 115.700 0.170 0.000 2.572 7 S HA 0.522 4.994 4.470 0.004 0.000 0.274 7 S C -2.584 172.089 174.600 0.122 0.000 1.150 7 S CA -1.015 57.261 58.200 0.126 0.000 0.944 7 S CB 1.972 65.238 63.200 0.111 0.000 1.071 7 S HN 0.469 nan 8.310 nan 0.000 0.479 8 P HA 0.475 nan 4.420 nan 0.000 0.287 8 P C 0.312 177.660 177.300 0.080 0.000 1.296 8 P CA -0.616 62.532 63.100 0.079 0.000 0.811 8 P CB 0.958 32.697 31.700 0.064 0.000 1.211 9 S N -0.698 115.042 115.700 0.067 0.000 2.356 9 S HA -0.020 4.452 4.470 0.004 0.000 0.223 9 S C 1.108 175.744 174.600 0.059 0.000 1.032 9 S CA 1.375 59.611 58.200 0.061 0.000 1.005 9 S CB -0.458 62.773 63.200 0.052 0.000 0.867 9 S HN 0.795 nan 8.310 nan 0.000 0.449 10 S N 0.164 115.902 115.700 0.063 0.000 2.556 10 S HA 0.735 5.208 4.470 0.004 0.000 0.271 10 S C -1.100 173.543 174.600 0.072 0.000 1.135 10 S CA -1.133 57.110 58.200 0.071 0.000 0.858 10 S CB 1.839 65.081 63.200 0.070 0.000 1.114 10 S HN 0.479 nan 8.310 nan 0.000 0.468 11 L N -0.736 120.536 121.223 0.080 0.000 2.505 11 L HA 0.920 5.263 4.340 0.004 0.000 0.259 11 L C -1.094 175.829 176.870 0.087 0.000 0.952 11 L CA -0.515 54.369 54.840 0.073 0.000 0.840 11 L CB 1.825 43.918 42.059 0.057 0.000 1.358 11 L HN 0.728 nan 8.230 nan 0.000 0.409 12 S N 1.629 117.382 115.700 0.088 0.000 2.532 12 S HA 0.990 5.463 4.470 0.004 0.000 0.301 12 S C -0.635 174.011 174.600 0.078 0.000 1.083 12 S CA 0.187 58.451 58.200 0.107 0.000 1.025 12 S CB 1.737 65.026 63.200 0.149 0.000 1.056 12 S HN 1.231 nan 8.310 nan 0.000 0.494 13 A N 2.427 125.286 122.820 0.065 0.000 2.604 13 A HA 0.732 5.055 4.320 0.004 0.000 0.295 13 A C -0.431 177.164 177.584 0.018 0.000 1.067 13 A CA -0.705 51.354 52.037 0.037 0.000 0.683 13 A CB 1.260 20.273 19.000 0.021 0.000 1.281 13 A HN 0.709 nan 8.150 nan 0.000 0.407 14 S N -0.145 115.558 115.700 0.005 0.000 2.593 14 S HA 0.395 4.868 4.470 0.004 0.000 0.269 14 S C 0.522 175.109 174.600 -0.022 0.000 1.334 14 S CA -0.515 57.676 58.200 -0.015 0.000 1.015 14 S CB 0.844 64.037 63.200 -0.013 0.000 0.912 14 S HN 0.786 nan 8.310 nan 0.000 0.541 15 V N 1.982 121.876 119.914 -0.034 0.000 2.673 15 V HA 0.371 4.493 4.120 0.004 0.000 0.303 15 V C 1.592 177.666 176.094 -0.033 0.000 1.046 15 V CA 1.241 63.521 62.300 -0.034 0.000 1.126 15 V CB -0.159 31.640 31.823 -0.040 0.000 0.934 15 V HN 1.264 nan 8.190 nan 0.000 0.487 16 G N 3.348 112.125 108.800 -0.038 0.000 2.234 16 G HA2 -0.235 3.728 3.960 0.004 0.000 0.260 16 G HA3 -0.235 3.728 3.960 0.004 0.000 0.260 16 G C 0.054 174.927 174.900 -0.045 0.000 0.987 16 G CA 0.289 45.362 45.100 -0.044 0.000 0.625 16 G HN 0.719 nan 8.290 nan 0.000 0.532 17 D N 0.052 120.430 120.400 -0.037 0.000 2.352 17 D HA 0.544 5.186 4.640 0.004 0.000 0.238 17 D C 1.017 177.288 176.300 -0.050 0.000 1.286 17 D CA 0.081 54.060 54.000 -0.035 0.000 0.923 17 D CB 0.306 41.093 40.800 -0.022 0.000 1.146 17 D HN 0.328 nan 8.370 nan 0.000 0.471 18 R N -0.503 119.966 120.500 -0.051 0.000 2.536 18 R HA 0.687 5.029 4.340 0.004 0.000 0.279 18 R C -1.246 175.013 176.300 -0.068 0.000 1.001 18 R CA -0.601 55.457 56.100 -0.071 0.000 1.027 18 R CB 1.177 31.437 30.300 -0.067 0.000 1.096 18 R HN 0.143 nan 8.270 nan 0.000 0.502 19 V N 1.660 121.515 119.914 -0.098 0.000 2.760 19 V HA 0.510 4.633 4.120 0.004 0.000 0.309 19 V C -0.920 175.089 176.094 -0.142 0.000 1.077 19 V CA -0.736 61.507 62.300 -0.096 0.000 0.910 19 V CB 2.528 34.301 31.823 -0.084 0.000 1.008 19 V HN 0.824 nan 8.190 nan 0.000 0.424 20 T N 5.461 119.955 114.554 -0.100 0.000 2.879 20 T HA 0.688 5.041 4.350 0.004 0.000 0.290 20 T C -0.677 173.994 174.700 -0.049 0.000 0.993 20 T CA -0.200 61.837 62.100 -0.105 0.000 0.975 20 T CB 1.151 69.978 68.868 -0.069 0.000 0.981 20 T HN 0.412 nan 8.240 nan 0.000 0.439 21 I N 3.280 123.817 120.570 -0.055 0.000 2.465 21 I HA 0.520 4.692 4.170 0.004 0.000 0.291 21 I C 0.488 176.669 176.117 0.107 0.000 1.014 21 I CA -0.806 60.515 61.300 0.035 0.000 1.093 21 I CB 2.247 40.270 38.000 0.037 0.000 1.267 21 I HN 0.657 nan 8.210 nan 0.000 0.431 22 T N 1.750 116.442 114.554 0.229 0.000 2.932 22 T HA 0.611 4.963 4.350 0.004 0.000 0.289 22 T C -0.859 174.106 174.700 0.442 0.000 1.039 22 T CA -0.784 61.513 62.100 0.329 0.000 1.024 22 T CB 1.915 70.903 68.868 0.199 0.000 1.090 22 T HN 0.699 nan 8.240 nan 0.000 0.496 23 c N 2.719 121.609 118.600 0.483 0.000 2.516 23 c HA 0.680 5.252 4.570 0.004 0.000 0.338 23 c C -0.668 173.614 174.090 0.320 0.000 1.132 23 c CA -0.588 55.951 56.329 0.349 0.000 1.310 23 c CB 0.256 42.908 42.510 0.236 0.000 1.898 23 c HN 1.041 nan 8.230 nan 0.000 0.452 24 R N 3.831 124.462 120.500 0.218 0.000 2.445 24 R HA 0.582 4.924 4.340 0.004 0.000 0.308 24 R C -0.105 176.283 176.300 0.146 0.000 0.961 24 R CA -0.115 56.110 56.100 0.208 0.000 0.862 24 R CB 2.025 32.412 30.300 0.145 0.000 1.144 24 R HN 0.870 nan 8.270 nan 0.000 0.447 25 S N 0.799 116.604 115.700 0.175 0.000 2.508 25 S HA 0.159 4.631 4.470 0.004 0.000 0.284 25 S C 0.833 175.479 174.600 0.077 0.000 1.192 25 S CA -0.798 57.454 58.200 0.087 0.000 1.070 25 S CB 1.942 65.188 63.200 0.077 0.000 1.004 25 S HN 0.515 nan 8.310 nan 0.000 0.493 26 S N 2.118 117.840 115.700 0.036 0.000 2.359 26 S HA -0.083 4.389 4.470 0.004 0.000 0.224 26 S C 0.981 175.595 174.600 0.024 0.000 1.035 26 S CA 1.161 59.376 58.200 0.026 0.000 1.018 26 S CB -0.297 62.906 63.200 0.005 0.000 0.876 26 S HN 0.808 nan 8.310 nan 0.000 0.448 27 Q N -0.327 119.482 119.800 0.015 0.000 2.576 27 Q HA 0.507 4.850 4.340 0.004 0.000 0.249 27 Q C -0.368 175.668 176.000 0.060 0.000 1.041 27 Q CA -0.965 54.847 55.803 0.016 0.000 0.928 27 Q CB 0.810 29.528 28.738 -0.033 0.000 1.302 27 Q HN 0.019 nan 8.270 nan 0.000 0.504 28 R N 1.621 122.162 120.500 0.069 0.000 2.347 28 R HA 0.151 4.493 4.340 0.004 0.000 0.304 28 R C 0.038 176.413 176.300 0.124 0.000 1.072 28 R CA 0.183 56.348 56.100 0.108 0.000 0.980 28 R CB -0.079 30.274 30.300 0.089 0.000 0.986 28 R HN 0.596 nan 8.270 nan 0.000 0.448 29 I N 2.602 123.253 120.570 0.134 0.000 3.555 29 I HA 0.289 4.462 4.170 0.004 0.000 0.343 29 I C -0.542 175.615 176.117 0.067 0.000 1.426 29 I CA -0.685 60.659 61.300 0.075 0.000 1.157 29 I CB 0.829 38.788 38.000 -0.068 0.000 1.526 29 I HN 0.187 nan 8.210 nan 0.000 0.461 30 V N 3.273 123.241 119.914 0.090 0.000 2.333 30 V HA 0.280 4.402 4.120 0.004 0.000 0.274 30 V C 0.317 176.440 176.094 0.048 0.000 1.028 30 V CA -0.365 61.970 62.300 0.058 0.000 0.851 30 V CB 0.740 32.598 31.823 0.059 0.000 1.000 30 V HN 0.531 nan 8.190 nan 0.000 0.456 31 H N 4.305 123.346 119.070 -0.047 0.000 3.016 31 H HA 0.007 4.566 4.556 0.004 0.000 0.345 31 H C 1.366 176.672 175.328 -0.036 0.000 1.066 31 H CA 1.270 57.300 56.048 -0.029 0.000 1.390 31 H CB 1.276 31.103 29.762 0.108 0.000 1.344 31 H HN 0.789 nan 8.280 nan 0.000 0.605 32 S N 2.601 118.152 115.700 -0.249 0.000 2.488 32 S HA -0.222 4.250 4.470 0.004 0.000 0.246 32 S C 1.526 176.228 174.600 0.170 0.000 0.992 32 S CA 1.423 59.585 58.200 -0.063 0.000 0.963 32 S CB -0.386 62.701 63.200 -0.188 0.000 0.754 32 S HN 0.822 nan 8.310 nan 0.000 0.519 33 N N -0.467 118.514 118.700 0.468 0.000 2.353 33 N HA 0.274 5.017 4.740 0.004 0.000 0.185 33 N C 1.195 176.766 175.510 0.102 0.000 1.098 33 N CA 0.513 53.701 53.050 0.229 0.000 0.872 33 N CB 0.388 38.968 38.487 0.155 0.000 0.970 33 N HN 0.345 nan 8.380 nan 0.000 0.467 34 G N 0.352 109.205 108.800 0.090 0.000 2.376 34 G HA2 -0.245 3.717 3.960 0.004 0.000 0.208 34 G HA3 -0.245 3.717 3.960 0.004 0.000 0.208 34 G C -0.170 174.703 174.900 -0.044 0.000 1.032 34 G CA -0.417 44.694 45.100 0.018 0.000 0.641 34 G HN 0.310 nan 8.290 nan 0.000 0.503 35 N N 0.818 119.434 118.700 -0.139 0.000 2.317 35 N HA 0.460 5.203 4.740 0.004 0.000 0.245 35 N C -0.523 174.785 175.510 -0.336 0.000 1.294 35 N CA 0.989 53.836 53.050 -0.337 0.000 0.924 35 N CB 0.527 38.571 38.487 -0.738 0.000 1.186 35 N HN 0.196 nan 8.380 nan 0.000 0.495 36 T N 1.731 116.060 114.554 -0.376 0.000 3.068 36 T HA 0.205 4.558 4.350 0.004 0.000 0.364 36 T C -0.612 173.925 174.700 -0.272 0.000 1.161 36 T CA -0.358 61.618 62.100 -0.208 0.000 1.155 36 T CB -0.373 68.499 68.868 0.007 0.000 1.060 36 T HN 0.237 nan 8.240 nan 0.000 0.513 37 Y N 3.245 123.502 120.300 -0.072 0.000 2.734 37 Y HA 0.249 4.802 4.550 0.004 0.000 0.353 37 Y C 0.516 176.297 175.900 -0.200 0.000 1.244 37 Y CA -0.888 57.150 58.100 -0.103 0.000 1.950 37 Y CB -0.117 38.262 38.460 -0.134 0.000 2.028 37 Y HN 0.365 nan 8.280 nan 0.000 0.421 38 L N 2.898 124.051 121.223 -0.116 0.000 2.295 38 L HA 0.483 4.825 4.340 0.004 0.000 0.285 38 L C -0.361 176.422 176.870 -0.146 0.000 1.035 38 L CA -0.228 54.432 54.840 -0.300 0.000 0.806 38 L CB 1.127 42.875 42.059 -0.520 0.000 1.214 38 L HN 0.496 nan 8.230 nan 0.000 0.426 39 E N 3.763 123.841 120.200 -0.203 0.000 2.359 39 E HA 0.431 4.783 4.350 0.004 0.000 0.266 39 E C -1.836 174.550 176.600 -0.356 0.000 0.920 39 E CA -0.535 55.798 56.400 -0.110 0.000 0.788 39 E CB 1.984 31.713 29.700 0.049 0.000 1.279 39 E HN 0.516 nan 8.360 nan 0.000 0.438 40 W N 0.770 121.981 121.300 -0.148 0.000 2.739 40 W HA 0.421 5.083 4.660 0.004 0.000 0.331 40 W C -1.124 175.118 176.519 -0.461 0.000 1.049 40 W CA -0.454 56.785 57.345 -0.176 0.000 1.234 40 W CB 1.114 30.491 29.460 -0.138 0.000 1.404 40 W HN 0.423 nan 8.180 nan 0.000 0.477 41 Y N 1.388 121.824 120.300 0.227 0.000 2.524 41 Y HA 0.423 4.976 4.550 0.004 0.000 0.344 41 Y C -0.045 175.851 175.900 -0.005 0.000 1.012 41 Y CA -1.272 56.892 58.100 0.106 0.000 1.068 41 Y CB 2.310 40.851 38.460 0.135 0.000 1.249 41 Y HN 0.321 nan 8.280 nan 0.000 0.468 42 Q N 2.853 122.665 119.800 0.021 0.000 2.340 42 Q HA 0.463 4.806 4.340 0.004 0.000 0.268 42 Q C -1.709 174.197 176.000 -0.157 0.000 1.031 42 Q CA -0.808 54.798 55.803 -0.329 0.000 0.804 42 Q CB 2.087 30.613 28.738 -0.354 0.000 1.286 42 Q HN 0.807 nan 8.270 nan 0.000 0.448 43 Q N 2.374 122.051 119.800 -0.205 0.000 2.289 43 Q HA 0.426 4.769 4.340 0.004 0.000 0.270 43 Q C -1.516 174.433 176.000 -0.085 0.000 1.038 43 Q CA -0.525 55.234 55.803 -0.074 0.000 0.812 43 Q CB 2.219 30.977 28.738 0.034 0.000 1.300 43 Q HN 0.838 nan 8.270 nan 0.000 0.427 44 T N 0.736 115.259 114.554 -0.051 0.000 2.925 44 T HA 0.629 4.982 4.350 0.004 0.000 0.285 44 T C -2.442 172.251 174.700 -0.012 0.000 1.021 44 T CA -1.795 60.288 62.100 -0.029 0.000 1.042 44 T CB 1.279 70.138 68.868 -0.015 0.000 1.037 44 T HN 0.459 nan 8.240 nan 0.000 0.481 45 P HA 0.112 nan 4.420 nan 0.000 0.264 45 P C 1.101 178.398 177.300 -0.005 0.000 1.179 45 P CA 0.908 64.010 63.100 0.003 0.000 0.763 45 P CB -0.026 31.683 31.700 0.015 0.000 0.806 46 G N 1.190 109.983 108.800 -0.011 0.000 2.200 46 G HA2 -0.301 3.661 3.960 0.004 0.000 0.267 46 G HA3 -0.301 3.661 3.960 0.004 0.000 0.267 46 G C 0.127 175.014 174.900 -0.022 0.000 0.993 46 G CA 1.069 46.160 45.100 -0.017 0.000 0.701 46 G HN 0.839 nan 8.290 nan 0.000 0.524 47 K N -0.400 119.985 120.400 -0.026 0.000 2.400 47 K HA 0.801 5.123 4.320 0.004 0.000 0.246 47 K C 0.429 177.000 176.600 -0.048 0.000 0.995 47 K CA -0.327 55.942 56.287 -0.029 0.000 0.840 47 K CB 1.436 33.925 32.500 -0.017 0.000 1.293 47 K HN 0.611 nan 8.250 nan 0.000 0.445 48 A N 2.682 125.472 122.820 -0.049 0.000 2.351 48 A HA 0.447 4.769 4.320 0.004 0.000 0.257 48 A C -2.387 175.157 177.584 -0.066 0.000 1.087 48 A CA -1.243 50.749 52.037 -0.075 0.000 0.798 48 A CB -0.196 18.764 19.000 -0.067 0.000 1.033 48 A HN 0.542 nan 8.150 nan 0.000 0.488 49 P HA 0.256 nan 4.420 nan 0.000 0.272 49 P C -0.731 176.589 177.300 0.032 0.000 1.230 49 P CA -0.039 63.029 63.100 -0.054 0.000 0.788 49 P CB 0.498 32.092 31.700 -0.176 0.000 0.949 50 K N 1.172 121.640 120.400 0.114 0.000 2.324 50 K HA 0.432 4.754 4.320 0.004 0.000 0.253 50 K C -0.890 175.820 176.600 0.183 0.000 0.932 50 K CA -1.088 55.276 56.287 0.130 0.000 0.799 50 K CB 1.834 34.386 32.500 0.088 0.000 1.154 50 K HN 0.272 nan 8.250 nan 0.000 0.425 51 L N 4.250 125.513 121.223 0.067 0.000 2.319 51 L HA 0.172 4.515 4.340 0.004 0.000 0.280 51 L C 0.095 176.919 176.870 -0.077 0.000 1.099 51 L CA 0.469 55.161 54.840 -0.247 0.000 0.828 51 L CB 0.217 41.990 42.059 -0.476 0.000 1.150 51 L HN 0.747 nan 8.230 nan 0.000 0.442 52 L N 5.083 126.264 121.223 -0.071 0.000 2.515 52 L HA 0.351 4.694 4.340 0.004 0.000 0.202 52 L C -0.182 176.851 176.870 0.272 0.000 1.056 52 L CA -0.101 54.825 54.840 0.143 0.000 0.847 52 L CB 0.152 42.240 42.059 0.048 0.000 1.131 52 L HN 0.420 nan 8.230 nan 0.000 0.484 53 I N 0.265 120.980 120.570 0.241 0.000 2.498 53 I HA 0.338 4.510 4.170 0.004 0.000 0.290 53 I C -1.022 175.277 176.117 0.303 0.000 1.032 53 I CA -0.717 60.784 61.300 0.335 0.000 1.073 53 I CB 1.532 39.826 38.000 0.490 0.000 1.251 53 I HN 0.028 nan 8.210 nan 0.000 0.426 54 Y N 2.548 122.930 120.300 0.137 0.000 2.605 54 Y HA 0.607 5.159 4.550 0.004 0.000 0.343 54 Y C 0.376 176.354 175.900 0.129 0.000 1.036 54 Y CA -1.912 56.246 58.100 0.097 0.000 1.065 54 Y CB 1.091 39.590 38.460 0.066 0.000 1.288 54 Y HN 0.559 nan 8.280 nan 0.000 0.481 55 K N 1.252 121.764 120.400 0.186 0.000 3.069 55 K HA -0.229 4.093 4.320 0.004 0.000 0.267 55 K C 0.176 176.772 176.600 -0.006 0.000 1.082 55 K CA 0.986 57.294 56.287 0.034 0.000 0.782 55 K CB -1.452 31.029 32.500 -0.032 0.000 1.230 55 K HN 0.872 nan 8.250 nan 0.000 0.488 56 V N -3.901 116.061 119.914 0.080 0.000 0.408 56 V HA -0.426 3.696 4.120 0.004 0.000 0.092 56 V C 0.955 177.171 176.094 0.204 0.000 2.672 56 V CA 2.519 64.931 62.300 0.186 0.000 3.778 56 V CB -1.390 30.547 31.823 0.189 0.000 1.040 56 V HN 0.766 nan 8.190 nan 0.000 1.094 57 S N -1.954 113.787 115.700 0.070 0.000 2.820 57 S HA 0.265 4.738 4.470 0.004 0.000 0.265 57 S C -0.020 174.554 174.600 -0.044 0.000 1.043 57 S CA 0.099 58.327 58.200 0.048 0.000 1.245 57 S CB -0.024 63.197 63.200 0.035 0.000 1.187 57 S HN 0.692 nan 8.310 nan 0.000 0.673 58 N N 2.581 121.156 118.700 -0.207 0.000 2.458 58 N HA 0.187 4.930 4.740 0.004 0.000 0.270 58 N C -0.495 174.892 175.510 -0.205 0.000 1.102 58 N CA -0.220 52.612 53.050 -0.364 0.000 0.967 58 N CB 0.923 38.859 38.487 -0.918 0.000 1.078 58 N HN 0.313 nan 8.380 nan 0.000 0.471 59 R N 3.058 123.566 120.500 0.012 0.000 2.221 59 R HA 0.133 4.476 4.340 0.004 0.000 0.327 59 R C -0.541 175.972 176.300 0.356 0.000 1.033 59 R CA -0.492 55.726 56.100 0.196 0.000 0.887 59 R CB 0.366 30.764 30.300 0.163 0.000 1.057 59 R HN 0.365 nan 8.270 nan 0.000 0.455 60 F N 3.430 123.575 119.950 0.325 0.000 2.553 60 F HA 0.002 4.532 4.527 0.004 0.000 0.356 60 F C 0.337 176.259 175.800 0.203 0.000 1.142 60 F CA 0.159 58.355 58.000 0.327 0.000 1.322 60 F CB 0.710 39.841 39.000 0.218 0.000 1.126 60 F HN 0.627 nan 8.300 nan 0.000 0.599 61 S N 3.263 118.678 115.700 -0.476 0.000 2.558 61 S HA 0.365 4.837 4.470 0.004 0.000 0.291 61 S C 1.077 175.524 174.600 -0.255 0.000 1.306 61 S CA -0.118 57.862 58.200 -0.367 0.000 1.056 61 S CB 0.439 63.354 63.200 -0.475 0.000 0.836 61 S HN 1.897 nan 8.310 nan 0.000 0.504 62 G N 0.926 109.682 108.800 -0.074 0.000 2.179 62 G HA2 -0.240 3.723 3.960 0.004 0.000 0.260 62 G HA3 -0.240 3.723 3.960 0.004 0.000 0.260 62 G C 0.032 174.996 174.900 0.108 0.000 0.977 62 G CA -0.015 45.090 45.100 0.009 0.000 0.641 62 G HN 1.211 nan 8.290 nan 0.000 0.533 63 V N 3.662 123.670 119.914 0.157 0.000 2.406 63 V HA 0.414 4.536 4.120 0.004 0.000 0.272 63 V C -1.143 175.091 176.094 0.233 0.000 1.043 63 V CA -1.404 61.064 62.300 0.280 0.000 0.915 63 V CB 1.316 33.355 31.823 0.359 0.000 0.988 63 V HN 0.252 nan 8.190 nan 0.000 0.466 64 P HA 0.008 nan 4.420 nan 0.000 0.264 64 P C 0.850 178.162 177.300 0.021 0.000 1.183 64 P CA 0.179 63.306 63.100 0.045 0.000 0.763 64 P CB 0.669 32.311 31.700 -0.097 0.000 0.807 65 S N 3.004 118.695 115.700 -0.016 0.000 2.584 65 S HA -0.174 4.299 4.470 0.004 0.000 0.240 65 S C 1.500 176.049 174.600 -0.084 0.000 0.975 65 S CA 0.445 58.634 58.200 -0.018 0.000 0.949 65 S CB -0.778 62.408 63.200 -0.023 0.000 0.761 65 S HN 0.617 nan 8.310 nan 0.000 0.536 66 R N -0.476 119.901 120.500 -0.204 0.000 2.276 66 R HA 0.200 4.543 4.340 0.004 0.000 0.203 66 R C -0.478 175.639 176.300 -0.305 0.000 1.017 66 R CA 0.216 56.142 56.100 -0.290 0.000 1.010 66 R CB -0.393 29.672 30.300 -0.391 0.000 0.900 66 R HN 0.353 nan 8.270 nan 0.000 0.469 67 F N 1.126 121.017 119.950 -0.098 0.000 2.394 67 F HA 0.476 5.005 4.527 0.004 0.000 0.340 67 F C 0.193 175.877 175.800 -0.194 0.000 1.105 67 F CA -0.700 57.183 58.000 -0.194 0.000 1.124 67 F CB 1.838 40.872 39.000 0.058 0.000 1.145 67 F HN -0.065 nan 8.300 nan 0.000 0.505 68 S N 0.245 115.840 115.700 -0.176 0.000 2.625 68 S HA 0.883 5.355 4.470 0.004 0.000 0.271 68 S C -0.585 173.899 174.600 -0.194 0.000 1.161 68 S CA -0.970 57.160 58.200 -0.117 0.000 0.820 68 S CB 2.170 65.299 63.200 -0.119 0.000 1.137 68 S HN 0.904 nan 8.310 nan 0.000 0.470 69 G N 0.571 109.352 108.800 -0.032 0.000 2.719 69 G HA2 0.700 4.663 3.960 0.004 0.000 0.298 69 G HA3 0.700 4.663 3.960 0.004 0.000 0.298 69 G C -0.923 174.044 174.900 0.112 0.000 1.411 69 G CA -0.367 44.763 45.100 0.050 0.000 0.991 69 G HN 1.040 nan 8.290 nan 0.000 0.509 70 S N -0.396 115.397 115.700 0.155 0.000 2.790 70 S HA 0.984 5.457 4.470 0.004 0.000 0.292 70 S C 0.114 174.809 174.600 0.157 0.000 1.197 70 S CA 0.053 58.329 58.200 0.126 0.000 0.851 70 S CB 1.537 64.755 63.200 0.031 0.000 1.217 70 S HN 2.690 nan 8.310 nan 0.000 0.526 71 G N -0.296 108.509 108.800 0.010 0.000 2.408 71 G HA2 0.475 4.438 3.960 0.004 0.000 0.682 71 G HA3 0.475 4.438 3.960 0.004 0.000 0.682 71 G C -0.459 174.193 174.900 -0.414 0.000 1.303 71 G CA 0.368 45.332 45.100 -0.227 0.000 0.966 71 G HN 2.460 nan 8.290 nan 0.000 0.560 72 S N -2.355 112.834 115.700 -0.852 0.000 2.660 72 S HA 0.863 5.336 4.470 0.004 0.000 0.264 72 S C 1.513 175.777 174.600 -0.560 0.000 1.131 72 S CA 0.737 58.574 58.200 -0.605 0.000 0.846 72 S CB 0.846 63.932 63.200 -0.191 0.000 1.151 72 S HN 3.082 nan 8.310 nan 0.000 0.486 73 G N 1.367 110.079 108.800 -0.147 0.000 3.024 73 G HA2 -0.353 3.609 3.960 0.004 0.000 0.339 73 G HA3 -0.353 3.609 3.960 0.004 0.000 0.339 73 G C 0.828 175.772 174.900 0.073 0.000 1.200 73 G CA 2.204 47.283 45.100 -0.035 0.000 0.968 73 G HN 2.356 nan 8.290 nan 0.000 0.593 74 T N -3.020 111.537 114.554 0.004 0.000 3.192 74 T HA 0.450 4.802 4.350 0.004 0.000 0.295 74 T C -0.434 174.353 174.700 0.145 0.000 0.947 74 T CA 0.778 62.985 62.100 0.179 0.000 0.916 74 T CB 0.874 69.810 68.868 0.113 0.000 1.169 74 T HN 0.447 nan 8.240 nan 0.000 0.540 75 D N 1.328 121.630 120.400 -0.164 0.000 2.505 75 D HA 0.530 5.172 4.640 0.004 0.000 0.250 75 D C -1.284 174.792 176.300 -0.374 0.000 1.164 75 D CA -0.247 53.697 54.000 -0.094 0.000 0.870 75 D CB 1.347 42.107 40.800 -0.067 0.000 1.160 75 D HN 0.199 nan 8.370 nan 0.000 0.549 76 F N 0.586 120.639 119.950 0.170 0.000 2.546 76 F HA 0.521 5.051 4.527 0.004 0.000 0.320 76 F C 0.871 176.904 175.800 0.389 0.000 1.076 76 F CA -0.728 57.431 58.000 0.265 0.000 0.928 76 F CB 2.113 41.280 39.000 0.278 0.000 1.189 76 F HN 0.002 nan 8.300 nan 0.000 0.465 77 T N -0.841 114.003 114.554 0.483 0.000 2.900 77 T HA 0.652 5.004 4.350 0.004 0.000 0.295 77 T C -1.451 173.206 174.700 -0.073 0.000 1.044 77 T CA -0.662 61.583 62.100 0.240 0.000 0.995 77 T CB 1.791 70.696 68.868 0.061 0.000 1.072 77 T HN 0.407 nan 8.240 nan 0.000 0.473 78 F N 1.772 121.277 119.950 -0.742 0.000 2.458 78 F HA 0.688 5.217 4.527 0.004 0.000 0.336 78 F C -0.514 174.974 175.800 -0.520 0.000 1.114 78 F CA -0.297 57.040 58.000 -1.105 0.000 0.987 78 F CB 1.804 39.638 39.000 -1.942 0.000 1.130 78 F HN 0.766 nan 8.300 nan 0.000 0.458 79 T N 7.352 121.243 114.554 -1.104 0.000 2.863 79 T HA 0.604 4.957 4.350 0.004 0.000 0.285 79 T C -0.611 173.643 174.700 -0.744 0.000 1.009 79 T CA -0.492 61.173 62.100 -0.726 0.000 0.989 79 T CB 1.382 70.021 68.868 -0.382 0.000 1.004 79 T HN 0.427 nan 8.240 nan 0.000 0.455 80 I N 2.767 123.076 120.570 -0.434 0.000 2.466 80 I HA 0.183 4.356 4.170 0.004 0.000 0.279 80 I C 1.362 177.359 176.117 -0.200 0.000 1.033 80 I CA -0.583 60.573 61.300 -0.240 0.000 1.123 80 I CB 1.812 39.767 38.000 -0.074 0.000 1.237 80 I HN 0.771 nan 8.210 nan 0.000 0.460 81 S N 2.379 117.957 115.700 -0.203 0.000 2.474 81 S HA -0.038 4.434 4.470 0.004 0.000 0.235 81 S C 0.910 175.432 174.600 -0.131 0.000 0.997 81 S CA 0.382 58.490 58.200 -0.154 0.000 0.949 81 S CB 0.081 63.195 63.200 -0.143 0.000 0.766 81 S HN 0.552 nan 8.310 nan 0.000 0.517 82 S N 0.693 116.304 115.700 -0.148 0.000 2.413 82 S HA 0.411 4.883 4.470 0.004 0.000 0.170 82 S C -0.723 173.812 174.600 -0.107 0.000 1.294 82 S CA -0.806 57.326 58.200 -0.114 0.000 1.201 82 S CB -0.023 63.110 63.200 -0.111 0.000 1.328 82 S HN 0.410 nan 8.310 nan 0.000 0.418 83 L N 3.877 125.058 121.223 -0.071 0.000 2.573 83 L HA 0.253 4.595 4.340 0.004 0.000 0.290 83 L C 0.031 176.886 176.870 -0.025 0.000 1.247 83 L CA 1.629 56.451 54.840 -0.029 0.000 0.876 83 L CB 0.318 42.373 42.059 -0.006 0.000 1.123 83 L HN 0.692 nan 8.230 nan 0.000 0.505 84 Q N 5.863 125.666 119.800 0.006 0.000 2.389 84 Q HA 0.352 4.695 4.340 0.004 0.000 0.277 84 Q C -1.788 174.233 176.000 0.035 0.000 1.082 84 Q CA -1.559 54.247 55.803 0.004 0.000 0.810 84 Q CB 2.086 30.817 28.738 -0.012 0.000 1.374 84 Q HN 0.437 nan 8.270 nan 0.000 0.422 85 P HA -0.323 nan 4.420 nan 0.000 0.218 85 P C 0.716 178.039 177.300 0.039 0.000 1.154 85 P CA 1.815 64.919 63.100 0.007 0.000 0.872 85 P CB 0.179 31.868 31.700 -0.018 0.000 0.790 86 E N -0.289 119.945 120.200 0.056 0.000 2.409 86 E HA -0.161 4.191 4.350 0.004 0.000 0.198 86 E C 0.876 177.564 176.600 0.147 0.000 1.024 86 E CA 0.819 57.269 56.400 0.084 0.000 0.861 86 E CB -0.768 28.982 29.700 0.083 0.000 0.788 86 E HN 0.243 nan 8.360 nan 0.000 0.521 87 D N 1.341 121.856 120.400 0.193 0.000 2.355 87 D HA 0.002 4.644 4.640 0.004 0.000 0.218 87 D C 1.029 177.513 176.300 0.307 0.000 1.004 87 D CA 0.053 54.250 54.000 0.328 0.000 0.880 87 D CB -0.016 41.015 40.800 0.385 0.000 0.911 87 D HN 0.266 nan 8.370 nan 0.000 0.528 88 I N 1.211 121.890 120.570 0.182 0.000 2.752 88 I HA 0.176 4.348 4.170 0.004 0.000 0.286 88 I C -0.157 176.033 176.117 0.121 0.000 1.180 88 I CA 0.485 61.877 61.300 0.154 0.000 1.404 88 I CB -0.772 37.273 38.000 0.075 0.000 1.389 88 I HN -0.077 nan 8.210 nan 0.000 0.549 89 A N 5.931 128.833 122.820 0.136 0.000 2.552 89 A HA 0.649 4.971 4.320 0.004 0.000 0.308 89 A C -0.665 176.874 177.584 -0.075 0.000 1.114 89 A CA -0.524 51.485 52.037 -0.046 0.000 0.610 89 A CB 0.894 19.744 19.000 -0.251 0.000 1.402 89 A HN 0.551 nan 8.150 nan 0.000 0.563 90 T N 0.693 115.088 114.554 -0.265 0.000 2.829 90 T HA 0.666 5.019 4.350 0.004 0.000 0.280 90 T C -1.643 172.755 174.700 -0.504 0.000 0.999 90 T CA 0.190 62.138 62.100 -0.254 0.000 0.983 90 T CB 0.572 69.296 68.868 -0.240 0.000 0.968 90 T HN 0.365 nan 8.240 nan 0.000 0.446 91 Y N 1.520 121.668 120.300 -0.255 0.000 2.393 91 Y HA 0.589 5.141 4.550 0.004 0.000 0.341 91 Y C -0.666 175.141 175.900 -0.156 0.000 0.988 91 Y CA -1.109 56.894 58.100 -0.161 0.000 1.078 91 Y CB 1.291 39.638 38.460 -0.189 0.000 1.203 91 Y HN 0.585 nan 8.280 nan 0.000 0.453 92 Y N 1.383 121.862 120.300 0.298 0.000 2.462 92 Y HA 0.564 5.117 4.550 0.004 0.000 0.346 92 Y C 0.089 176.155 175.900 0.276 0.000 0.976 92 Y CA -1.393 56.888 58.100 0.303 0.000 1.044 92 Y CB 1.378 39.997 38.460 0.265 0.000 1.230 92 Y HN 0.738 nan 8.280 nan 0.000 0.455 93 c N 0.927 119.611 118.600 0.140 0.000 2.335 93 c HA 0.815 5.387 4.570 0.004 0.000 0.363 93 c C -0.687 173.392 174.090 -0.019 0.000 1.198 93 c CA -1.159 54.873 56.329 -0.495 0.000 2.279 93 c CB 0.667 42.492 42.510 -1.142 0.000 2.334 93 c HN 0.764 nan 8.230 nan 0.000 0.559 94 F N 1.083 120.810 119.950 -0.372 0.000 2.596 94 F HA 0.445 4.975 4.527 0.004 0.000 0.311 94 F C -0.717 174.839 175.800 -0.407 0.000 1.116 94 F CA -0.396 57.360 58.000 -0.406 0.000 0.957 94 F CB 1.579 40.329 39.000 -0.416 0.000 1.250 94 F HN 0.767 nan 8.300 nan 0.000 0.444 95 Q N 3.896 122.950 119.800 -1.242 0.000 2.372 95 Q HA 0.410 4.753 4.340 0.004 0.000 0.259 95 Q C -0.131 175.151 176.000 -1.196 0.000 0.993 95 Q CA -0.037 55.211 55.803 -0.926 0.000 0.854 95 Q CB 1.537 29.936 28.738 -0.565 0.000 1.231 95 Q HN 1.038 nan 8.270 nan 0.000 0.462 96 G N 2.402 110.694 108.800 -0.847 0.000 3.159 96 G HA2 0.032 3.995 3.960 0.004 0.000 0.232 96 G HA3 0.032 3.995 3.960 0.004 0.000 0.232 96 G C 0.821 175.411 174.900 -0.518 0.000 1.116 96 G CA 0.136 44.680 45.100 -0.928 0.000 0.767 96 G HN 0.573 nan 8.290 nan 0.000 0.547 97 S N 0.135 115.749 115.700 -0.143 0.000 2.354 97 S HA 0.015 4.487 4.470 0.004 0.000 0.200 97 S C 0.770 175.407 174.600 0.063 0.000 1.055 97 S CA 0.233 58.505 58.200 0.120 0.000 1.077 97 S CB -0.352 62.903 63.200 0.092 0.000 0.992 97 S HN 0.353 nan 8.310 nan 0.000 0.423 98 H N 1.698 120.776 119.070 0.014 0.000 2.767 98 H HA 0.328 4.887 4.556 0.004 0.000 0.316 98 H C -0.437 174.969 175.328 0.129 0.000 1.059 98 H CA -0.273 55.794 56.048 0.033 0.000 1.461 98 H CB 0.303 30.058 29.762 -0.011 0.000 1.475 98 H HN 0.009 nan 8.280 nan 0.000 0.531 99 V N 7.523 127.647 119.914 0.349 0.000 2.775 99 V HA 0.104 4.226 4.120 0.004 0.000 0.299 99 V C -1.462 174.688 176.094 0.093 0.000 1.062 99 V CA -1.132 61.291 62.300 0.204 0.000 1.063 99 V CB 0.887 32.720 31.823 0.017 0.000 0.994 99 V HN 0.746 nan 8.190 nan 0.000 0.483 100 P HA 0.326 nan 4.420 nan 0.000 0.282 100 P C -0.655 176.697 177.300 0.086 0.000 1.249 100 P CA -0.460 62.583 63.100 -0.094 0.000 0.806 100 P CB 0.589 32.230 31.700 -0.098 0.000 0.984 101 F N 1.124 121.031 119.950 -0.072 0.000 2.529 101 F HA 0.206 4.735 4.527 0.004 0.000 0.365 101 F C 1.308 177.008 175.800 -0.166 0.000 1.102 101 F CA -0.049 57.828 58.000 -0.205 0.000 1.271 101 F CB 0.537 39.524 39.000 -0.021 0.000 1.120 101 F HN 0.297 nan 8.300 nan 0.000 0.579 102 T N -0.110 114.323 114.554 -0.201 0.000 2.896 102 T HA 0.605 4.957 4.350 0.004 0.000 0.297 102 T C -1.011 173.600 174.700 -0.148 0.000 1.108 102 T CA -0.895 61.171 62.100 -0.056 0.000 1.004 102 T CB 1.922 70.780 68.868 -0.016 0.000 1.159 102 T HN 0.252 nan 8.240 nan 0.000 0.499 103 F N 0.227 120.267 119.950 0.150 0.000 2.483 103 F HA 0.710 5.239 4.527 0.004 0.000 0.329 103 F C 1.265 177.132 175.800 0.113 0.000 1.064 103 F CA -0.356 57.755 58.000 0.186 0.000 0.986 103 F CB 1.552 40.619 39.000 0.112 0.000 1.218 103 F HN 0.987 nan 8.300 nan 0.000 0.484 104 G N 0.307 109.330 108.800 0.371 0.000 2.562 104 G HA2 0.257 4.220 3.960 0.004 0.000 0.275 104 G HA3 0.257 4.220 3.960 0.004 0.000 0.275 104 G C 0.346 175.460 174.900 0.357 0.000 1.196 104 G CA -0.474 44.785 45.100 0.264 0.000 0.908 104 G HN 0.621 nan 8.290 nan 0.000 0.524 105 Q N -0.122 119.828 119.800 0.250 0.000 2.436 105 Q HA 0.207 4.550 4.340 0.004 0.000 0.209 105 Q C 0.910 177.047 176.000 0.228 0.000 0.965 105 Q CA 0.968 56.913 55.803 0.237 0.000 0.910 105 Q CB -0.480 28.345 28.738 0.146 0.000 0.980 105 Q HN 1.807 nan 8.270 nan 0.000 0.491 106 G N -0.033 108.849 108.800 0.135 0.000 2.699 106 G HA2 -0.118 3.844 3.960 0.004 0.000 0.686 106 G HA3 -0.118 3.844 3.960 0.004 0.000 0.686 106 G C -0.955 173.880 174.900 -0.109 0.000 1.301 106 G CA -0.305 44.634 45.100 -0.268 0.000 0.816 106 G HN 0.253 nan 8.290 nan 0.000 0.595 107 T N 2.241 116.722 114.554 -0.122 0.000 2.928 107 T HA 0.538 4.890 4.350 0.004 0.000 0.296 107 T C -0.248 174.481 174.700 0.049 0.000 1.000 107 T CA -0.874 61.241 62.100 0.025 0.000 0.989 107 T CB 1.586 70.522 68.868 0.113 0.000 1.005 107 T HN 0.589 nan 8.240 nan 0.000 0.442 108 K N 2.967 123.401 120.400 0.057 0.000 2.248 108 K HA 0.390 4.712 4.320 0.004 0.000 0.281 108 K C -0.675 176.008 176.600 0.138 0.000 1.054 108 K CA -0.512 55.827 56.287 0.086 0.000 0.903 108 K CB 1.814 34.356 32.500 0.069 0.000 1.077 108 K HN 0.511 nan 8.250 nan 0.000 0.474 109 L N 4.136 125.478 121.223 0.199 0.000 2.280 109 L HA 0.194 4.537 4.340 0.004 0.000 0.287 109 L C -0.538 176.436 176.870 0.173 0.000 1.023 109 L CA -0.491 54.465 54.840 0.193 0.000 0.819 109 L CB 0.950 43.163 42.059 0.256 0.000 1.212 109 L HN 0.456 nan 8.230 nan 0.000 0.420 110 Q N 3.807 123.698 119.800 0.151 0.000 2.241 110 Q HA 0.513 4.856 4.340 0.004 0.000 0.262 110 Q C -0.900 175.172 176.000 0.121 0.000 1.014 110 Q CA -0.821 55.077 55.803 0.158 0.000 0.885 110 Q CB 2.863 31.735 28.738 0.223 0.000 1.311 110 Q HN 0.509 nan 8.270 nan 0.000 0.461 111 I N 0.358 120.979 120.570 0.085 0.000 2.498 111 I HA 0.268 4.440 4.170 0.004 0.000 0.301 111 I C 0.054 176.170 176.117 -0.002 0.000 0.984 111 I CA -0.148 61.161 61.300 0.015 0.000 1.204 111 I CB 1.780 39.745 38.000 -0.058 0.000 1.362 111 I HN 0.379 nan 8.210 nan 0.000 0.471 112 T N 6.132 120.669 114.554 -0.028 0.000 2.758 112 T HA 0.714 5.066 4.350 0.004 0.000 0.285 112 T C -0.131 174.447 174.700 -0.203 0.000 0.981 112 T CA -0.684 61.402 62.100 -0.024 0.000 0.965 112 T CB 0.727 69.636 68.868 0.068 0.000 0.927 112 T HN 0.648 nan 8.240 nan 0.000 0.448 113 R N 0.324 120.536 120.500 -0.480 0.000 2.947 113 R HA 0.753 5.096 4.340 0.004 0.000 0.253 113 R C -0.514 175.668 176.300 -0.198 0.000 1.208 113 R CA -1.156 54.721 56.100 -0.373 0.000 1.012 113 R CB 0.035 30.049 30.300 -0.477 0.000 1.267 113 R HN 0.485 nan 8.270 nan 0.000 0.473 114 T N -1.067 113.438 114.554 -0.083 0.000 2.901 114 T HA 0.163 4.516 4.350 0.004 0.000 0.301 114 T C 0.585 175.382 174.700 0.162 0.000 1.012 114 T CA -0.779 61.350 62.100 0.049 0.000 1.135 114 T CB 1.125 70.012 68.868 0.032 0.000 0.936 114 T HN 0.517 nan 8.240 nan 0.000 0.539 115 V N 2.545 122.605 119.914 0.244 0.000 2.584 115 V HA 0.412 4.535 4.120 0.004 0.000 0.303 115 V C 0.314 176.566 176.094 0.264 0.000 1.035 115 V CA 0.342 62.840 62.300 0.330 0.000 1.172 115 V CB -0.868 31.104 31.823 0.248 0.000 0.896 115 V HN 1.308 nan 8.190 nan 0.000 0.486 116 A N 6.855 129.867 122.820 0.320 0.000 2.335 116 A HA 0.874 5.196 4.320 0.004 0.000 0.304 116 A C 0.134 177.803 177.584 0.142 0.000 1.118 116 A CA -0.156 52.003 52.037 0.203 0.000 0.757 116 A CB 1.258 20.365 19.000 0.178 0.000 1.188 116 A HN 2.004 nan 8.150 nan 0.000 0.460 117 A N 4.414 127.273 122.820 0.065 0.000 2.445 117 A HA 0.650 4.972 4.320 0.004 0.000 0.242 117 A C -2.157 175.378 177.584 -0.082 0.000 1.075 117 A CA -0.995 51.004 52.037 -0.064 0.000 0.777 117 A CB -0.273 18.720 19.000 -0.012 0.000 1.013 117 A HN 0.621 nan 8.150 nan 0.000 0.493 118 P HA 0.309 nan 4.420 nan 0.000 0.284 118 P C -0.652 176.577 177.300 -0.118 0.000 1.258 118 P CA -0.369 62.651 63.100 -0.133 0.000 0.824 118 P CB 1.382 32.767 31.700 -0.524 0.000 1.038 119 S N 0.415 116.096 115.700 -0.031 0.000 2.508 119 S HA 0.411 4.883 4.470 0.004 0.000 0.284 119 S C 0.006 174.418 174.600 -0.314 0.000 1.192 119 S CA -0.559 57.536 58.200 -0.175 0.000 1.070 119 S CB 0.723 63.906 63.200 -0.030 0.000 1.004 119 S HN 0.215 nan 8.310 nan 0.000 0.493 120 V N 4.020 123.599 119.914 -0.558 0.000 2.495 120 V HA 0.610 4.732 4.120 0.004 0.000 0.298 120 V C -0.999 174.665 176.094 -0.717 0.000 1.031 120 V CA -0.625 61.405 62.300 -0.450 0.000 0.871 120 V CB 0.772 32.420 31.823 -0.291 0.000 0.988 120 V HN 0.787 nan 8.190 nan 0.000 0.432 121 F N 4.204 124.070 119.950 -0.141 0.000 2.576 121 F HA 0.715 5.244 4.527 0.003 0.000 0.313 121 F C -0.257 175.344 175.800 -0.332 0.000 1.078 121 F CA -0.690 57.153 58.000 -0.263 0.000 0.921 121 F CB 2.099 40.899 39.000 -0.334 0.000 1.232 121 F HN 0.333 nan 8.300 nan 0.000 0.459 122 I N 2.288 122.729 120.570 -0.215 0.000 2.582 122 I HA 0.574 4.746 4.170 0.004 0.000 0.292 122 I C -1.815 174.144 176.117 -0.264 0.000 1.066 122 I CA -0.724 60.521 61.300 -0.092 0.000 1.053 122 I CB 1.592 39.696 38.000 0.173 0.000 1.241 122 I HN 0.447 nan 8.210 nan 0.000 0.421 123 F N 7.169 127.228 119.950 0.181 0.000 2.493 123 F HA 0.593 5.121 4.527 0.003 0.000 0.329 123 F C -2.295 173.444 175.800 -0.102 0.000 1.126 123 F CA -2.249 55.762 58.000 0.019 0.000 0.937 123 F CB 1.239 40.252 39.000 0.022 0.000 1.146 123 F HN 0.236 nan 8.300 nan 0.000 0.442 124 P HA 0.256 nan 4.420 nan 0.000 0.274 124 P C -2.562 174.617 177.300 -0.203 0.000 1.256 124 P CA -1.131 61.650 63.100 -0.533 0.000 0.795 124 P CB 0.203 31.371 31.700 -0.885 0.000 1.038 125 P HA 0.109 nan 4.420 nan 0.000 0.274 125 P C -0.416 176.793 177.300 -0.152 0.000 1.237 125 P CA -0.168 62.794 63.100 -0.231 0.000 0.793 125 P CB 0.278 31.724 31.700 -0.423 0.000 0.977 126 S N 0.128 115.754 115.700 -0.124 0.000 2.610 126 S HA 0.179 4.652 4.470 0.004 0.000 0.273 126 S C 0.755 175.313 174.600 -0.070 0.000 1.274 126 S CA -0.419 57.729 58.200 -0.086 0.000 1.023 126 S CB 0.588 63.739 63.200 -0.081 0.000 0.962 126 S HN 0.321 nan 8.310 nan 0.000 0.523 127 D N 1.050 121.424 120.400 -0.042 0.000 2.144 127 D HA -0.143 4.500 4.640 0.004 0.000 0.199 127 D C 1.698 177.981 176.300 -0.029 0.000 0.984 127 D CA 1.446 55.432 54.000 -0.024 0.000 0.834 127 D CB -0.223 40.571 40.800 -0.009 0.000 0.955 127 D HN 0.885 nan 8.370 nan 0.000 0.465 128 E N 0.610 120.788 120.200 -0.036 0.000 2.058 128 E HA -0.241 4.112 4.350 0.004 0.000 0.194 128 E C 2.040 178.615 176.600 -0.042 0.000 0.997 128 E CA 1.075 57.454 56.400 -0.035 0.000 0.801 128 E CB 0.033 29.710 29.700 -0.038 0.000 0.746 128 E HN 0.258 nan 8.360 nan 0.000 0.450 129 Q N 0.226 119.990 119.800 -0.059 0.000 2.119 129 Q HA -0.162 4.181 4.340 0.004 0.000 0.201 129 Q C 2.423 178.381 176.000 -0.069 0.000 0.972 129 Q CA 1.036 56.797 55.803 -0.071 0.000 0.847 129 Q CB -0.027 28.652 28.738 -0.098 0.000 0.903 129 Q HN 0.374 nan 8.270 nan 0.000 0.433 130 L N 0.606 121.788 121.223 -0.068 0.000 2.042 130 L HA -0.243 4.100 4.340 0.004 0.000 0.210 130 L C 2.452 179.312 176.870 -0.017 0.000 1.076 130 L CA 1.536 56.350 54.840 -0.044 0.000 0.749 130 L CB -0.413 41.640 42.059 -0.010 0.000 0.893 130 L HN 0.197 nan 8.230 nan 0.000 0.432 131 K N -0.287 120.105 120.400 -0.014 0.000 2.152 131 K HA -0.144 4.179 4.320 0.004 0.000 0.206 131 K C 2.106 178.699 176.600 -0.012 0.000 1.048 131 K CA 1.586 57.869 56.287 -0.007 0.000 0.933 131 K CB -0.249 32.245 32.500 -0.009 0.000 0.721 131 K HN 0.235 nan 8.250 nan 0.000 0.447 132 S N -0.300 115.387 115.700 -0.022 0.000 2.442 132 S HA -0.077 4.395 4.470 0.004 0.000 0.236 132 S C 1.539 176.128 174.600 -0.019 0.000 1.007 132 S CA 1.136 59.322 58.200 -0.024 0.000 0.965 132 S CB -0.069 63.111 63.200 -0.035 0.000 0.773 132 S HN 0.664 nan 8.310 nan 0.000 0.504 133 G N 0.846 109.637 108.800 -0.016 0.000 2.195 133 G HA2 -0.212 3.750 3.960 0.004 0.000 0.224 133 G HA3 -0.212 3.750 3.960 0.004 0.000 0.224 133 G C 0.245 175.137 174.900 -0.013 0.000 0.990 133 G CA 0.190 45.286 45.100 -0.006 0.000 0.639 133 G HN 0.877 nan 8.290 nan 0.000 0.514 134 T N -2.068 112.463 114.554 -0.038 0.000 2.916 134 T HA 0.936 5.289 4.350 0.004 0.000 0.292 134 T C -0.403 174.223 174.700 -0.124 0.000 1.064 134 T CA 0.271 62.334 62.100 -0.062 0.000 1.011 134 T CB 2.471 71.303 68.868 -0.060 0.000 1.152 134 T HN 1.863 nan 8.240 nan 0.000 0.510 135 A N 1.025 123.732 122.820 -0.188 0.000 2.422 135 A HA 0.773 5.095 4.320 0.004 0.000 0.302 135 A C -0.462 176.933 177.584 -0.314 0.000 1.041 135 A CA -0.825 50.998 52.037 -0.357 0.000 0.708 135 A CB 1.704 20.266 19.000 -0.730 0.000 1.257 135 A HN 0.812 nan 8.150 nan 0.000 0.414 136 S N 0.598 116.126 115.700 -0.288 0.000 2.561 136 S HA 0.598 5.070 4.470 0.004 0.000 0.303 136 S C -0.634 173.851 174.600 -0.192 0.000 1.110 136 S CA -0.467 57.607 58.200 -0.211 0.000 1.034 136 S CB 1.518 64.642 63.200 -0.127 0.000 1.010 136 S HN 0.700 nan 8.310 nan 0.000 0.482 137 V N 3.587 123.385 119.914 -0.193 0.000 2.417 137 V HA 0.529 4.652 4.120 0.004 0.000 0.291 137 V C -0.356 175.841 176.094 0.172 0.000 1.024 137 V CA -0.704 61.580 62.300 -0.026 0.000 0.861 137 V CB 1.538 33.298 31.823 -0.105 0.000 0.985 137 V HN 0.650 nan 8.190 nan 0.000 0.436 138 V N 3.890 124.037 119.914 0.389 0.000 2.417 138 V HA 0.370 4.492 4.120 0.004 0.000 0.291 138 V C -0.118 176.324 176.094 0.581 0.000 1.024 138 V CA -0.454 62.142 62.300 0.493 0.000 0.861 138 V CB 1.673 33.737 31.823 0.402 0.000 0.985 138 V HN 1.028 nan 8.190 nan 0.000 0.436 139 c N 7.368 126.281 118.600 0.522 0.000 2.298 139 c HA 0.793 5.365 4.570 0.004 0.000 0.323 139 c C -0.444 173.778 174.090 0.220 0.000 1.284 139 c CA -0.605 55.858 56.329 0.225 0.000 1.577 139 c CB 0.200 42.629 42.510 -0.135 0.000 2.249 139 c HN 0.849 nan 8.230 nan 0.000 0.497 140 L N 7.030 128.389 121.223 0.228 0.000 2.313 140 L HA 0.767 5.109 4.340 0.004 0.000 0.283 140 L C -1.278 175.749 176.870 0.262 0.000 1.013 140 L CA -0.131 54.878 54.840 0.282 0.000 0.816 140 L CB 1.327 43.606 42.059 0.367 0.000 1.236 140 L HN 0.576 nan 8.230 nan 0.000 0.419 141 L N 5.793 127.144 121.223 0.212 0.000 2.276 141 L HA 0.490 4.833 4.340 0.004 0.000 0.286 141 L C -0.000 177.106 176.870 0.394 0.000 1.024 141 L CA 0.097 55.021 54.840 0.141 0.000 0.826 141 L CB 1.031 42.990 42.059 -0.166 0.000 1.211 141 L HN 0.687 nan 8.230 nan 0.000 0.422 142 N N 3.412 122.353 118.700 0.401 0.000 2.430 142 N HA 0.216 4.958 4.740 0.004 0.000 0.292 142 N C -0.616 175.138 175.510 0.407 0.000 1.051 142 N CA -0.453 52.840 53.050 0.403 0.000 0.917 142 N CB 0.871 39.593 38.487 0.392 0.000 1.164 142 N HN 0.681 nan 8.380 nan 0.000 0.484 143 N N 2.143 121.012 118.700 0.282 0.000 2.650 143 N HA -0.249 4.494 4.740 0.004 0.000 0.300 143 N C -1.327 174.317 175.510 0.223 0.000 1.197 143 N CA 0.661 53.803 53.050 0.153 0.000 0.746 143 N CB -1.012 37.539 38.487 0.106 0.000 0.976 143 N HN 0.383 nan 8.380 nan 0.000 0.558 144 F N -0.009 120.001 119.950 0.101 0.000 2.643 144 F HA 0.806 5.335 4.527 0.004 0.000 0.314 144 F C -0.996 174.969 175.800 0.275 0.000 1.096 144 F CA -1.363 56.675 58.000 0.065 0.000 0.953 144 F CB 1.323 40.226 39.000 -0.161 0.000 1.345 144 F HN 0.100 nan 8.300 nan 0.000 0.468 145 Y N 1.025 121.516 120.300 0.318 0.000 2.521 145 Y HA 0.584 5.137 4.550 0.004 0.000 0.328 145 Y C -3.075 173.126 175.900 0.502 0.000 1.151 145 Y CA -2.162 56.154 58.100 0.360 0.000 1.054 145 Y CB 2.534 41.093 38.460 0.165 0.000 1.338 145 Y HN 0.463 nan 8.280 nan 0.000 0.453 146 P HA 0.170 nan 4.420 nan 0.000 0.274 146 P C 0.360 177.595 177.300 -0.108 0.000 1.264 146 P CA -0.130 62.464 63.100 -0.842 0.000 0.795 146 P CB 0.730 32.108 31.700 -0.536 0.000 1.064 147 R N -0.108 120.229 120.500 -0.271 0.000 2.092 147 R HA -0.075 4.267 4.340 0.004 0.000 0.231 147 R C -0.091 176.206 176.300 -0.005 0.000 1.119 147 R CA 1.087 56.988 56.100 -0.331 0.000 0.970 147 R CB -0.430 29.395 30.300 -0.792 0.000 0.864 147 R HN 0.511 nan 8.270 nan 0.000 0.440 148 E N 0.254 120.415 120.200 -0.065 0.000 2.480 148 E HA 0.155 4.508 4.350 0.004 0.000 0.258 148 E C -0.955 175.658 176.600 0.021 0.000 0.984 148 E CA 0.542 56.915 56.400 -0.044 0.000 0.930 148 E CB 0.979 30.616 29.700 -0.104 0.000 0.936 148 E HN 0.336 nan 8.360 nan 0.000 0.466 149 A N 3.627 126.465 122.820 0.031 0.000 2.532 149 A HA 0.460 4.783 4.320 0.004 0.000 0.296 149 A C -1.074 176.492 177.584 -0.030 0.000 1.058 149 A CA -0.894 51.149 52.037 0.010 0.000 0.729 149 A CB 1.173 20.170 19.000 -0.004 0.000 1.285 149 A HN 0.425 nan 8.150 nan 0.000 0.396 150 K N 2.333 122.701 120.400 -0.054 0.000 2.316 150 K HA 0.609 4.931 4.320 0.004 0.000 0.267 150 K C -1.337 175.210 176.600 -0.087 0.000 1.025 150 K CA -0.333 55.921 56.287 -0.055 0.000 0.896 150 K CB 1.101 33.571 32.500 -0.050 0.000 1.124 150 K HN 0.456 nan 8.250 nan 0.000 0.451 151 V N 5.148 125.008 119.914 -0.089 0.000 2.370 151 V HA 0.269 4.391 4.120 0.004 0.000 0.283 151 V C -0.369 175.626 176.094 -0.165 0.000 1.023 151 V CA -0.690 61.512 62.300 -0.163 0.000 0.857 151 V CB 1.295 33.022 31.823 -0.160 0.000 0.985 151 V HN 0.799 nan 8.190 nan 0.000 0.443 152 Q N 3.055 122.721 119.800 -0.223 0.000 2.342 152 Q HA 0.447 4.790 4.340 0.004 0.000 0.267 152 Q C -1.543 174.323 176.000 -0.223 0.000 1.038 152 Q CA -0.546 55.173 55.803 -0.141 0.000 0.832 152 Q CB 2.891 31.587 28.738 -0.069 0.000 1.323 152 Q HN 0.725 nan 8.270 nan 0.000 0.448 153 W N 2.079 123.383 121.300 0.007 0.000 2.433 153 W HA 0.410 5.072 4.660 0.003 0.000 0.315 153 W C -0.119 176.388 176.519 -0.020 0.000 1.087 153 W CA -0.454 56.900 57.345 0.015 0.000 1.205 153 W CB 1.272 30.760 29.460 0.047 0.000 1.288 153 W HN 0.187 nan 8.180 nan 0.000 0.504 154 K N 2.756 123.289 120.400 0.221 0.000 2.471 154 K HA 0.534 4.856 4.320 0.004 0.000 0.252 154 K C -1.369 175.207 176.600 -0.039 0.000 0.938 154 K CA -0.939 55.379 56.287 0.052 0.000 0.796 154 K CB 2.432 34.923 32.500 -0.015 0.000 1.161 154 K HN 0.135 nan 8.250 nan 0.000 0.425 155 V N 3.576 123.383 119.914 -0.177 0.000 2.334 155 V HA 0.113 4.236 4.120 0.004 0.000 0.281 155 V C -0.200 175.628 176.094 -0.444 0.000 1.016 155 V CA -0.488 61.536 62.300 -0.459 0.000 0.832 155 V CB 1.076 32.527 31.823 -0.619 0.000 0.999 155 V HN 0.880 nan 8.190 nan 0.000 0.439 156 D N 4.351 124.527 120.400 -0.374 0.000 2.870 156 D HA -0.200 4.443 4.640 0.004 0.000 0.228 156 D C 0.994 177.199 176.300 -0.159 0.000 1.147 156 D CA 1.292 55.153 54.000 -0.231 0.000 0.757 156 D CB -0.847 39.842 40.800 -0.185 0.000 1.091 156 D HN 0.882 nan 8.370 nan 0.000 0.429 157 N N -3.324 115.287 118.700 -0.149 0.000 2.980 157 N HA -0.209 4.534 4.740 0.004 0.000 0.219 157 N C 0.315 175.773 175.510 -0.087 0.000 0.883 157 N CA 1.299 54.290 53.050 -0.098 0.000 1.018 157 N CB -1.408 37.035 38.487 -0.073 0.000 1.041 157 N HN 0.538 nan 8.380 nan 0.000 0.592 158 A N 1.539 124.288 122.820 -0.118 0.000 2.410 158 A HA 0.440 4.763 4.320 0.004 0.000 0.292 158 A C 0.722 178.269 177.584 -0.062 0.000 1.232 158 A CA -0.244 51.739 52.037 -0.091 0.000 0.893 158 A CB -0.040 18.888 19.000 -0.121 0.000 1.131 158 A HN 0.362 nan 8.150 nan 0.000 0.530 159 L N 3.366 124.572 121.223 -0.027 0.000 2.584 159 L HA 0.040 4.382 4.340 0.004 0.000 0.272 159 L C 0.336 177.221 176.870 0.025 0.000 1.195 159 L CA -0.086 54.758 54.840 0.006 0.000 0.920 159 L CB 0.344 42.405 42.059 0.004 0.000 1.173 159 L HN 0.681 nan 8.230 nan 0.000 0.489 160 Q N 3.392 123.234 119.800 0.070 0.000 2.316 160 Q HA 0.442 4.785 4.340 0.004 0.000 0.215 160 Q C -0.480 175.571 176.000 0.085 0.000 1.020 160 Q CA -0.258 55.593 55.803 0.079 0.000 0.970 160 Q CB 1.560 30.375 28.738 0.129 0.000 1.187 160 Q HN 0.717 nan 8.270 nan 0.000 0.546 161 S N -2.003 113.738 115.700 0.069 0.000 2.602 161 S HA 0.438 4.911 4.470 0.004 0.000 0.301 161 S C -0.012 174.617 174.600 0.047 0.000 1.091 161 S CA 0.550 58.788 58.200 0.063 0.000 0.895 161 S CB 0.430 63.657 63.200 0.045 0.000 1.090 161 S HN 0.971 nan 8.310 nan 0.000 0.449 162 G N 3.722 112.552 108.800 0.051 0.000 2.162 162 G HA2 -0.259 3.703 3.960 0.004 0.000 0.260 162 G HA3 -0.259 3.703 3.960 0.004 0.000 0.260 162 G C 0.118 175.033 174.900 0.025 0.000 0.976 162 G CA 0.666 45.788 45.100 0.037 0.000 0.655 162 G HN 1.458 nan 8.290 nan 0.000 0.533 163 N N -0.335 118.376 118.700 0.019 0.000 2.365 163 N HA 0.353 5.095 4.740 0.004 0.000 0.257 163 N C 0.075 175.557 175.510 -0.047 0.000 1.287 163 N CA 0.579 53.621 53.050 -0.013 0.000 0.882 163 N CB 0.274 38.747 38.487 -0.023 0.000 1.250 163 N HN 0.986 nan 8.380 nan 0.000 0.507 164 S N -0.899 114.803 115.700 0.003 0.000 2.564 164 S HA 0.579 5.052 4.470 0.004 0.000 0.274 164 S C -1.151 173.499 174.600 0.083 0.000 1.124 164 S CA -0.743 57.469 58.200 0.020 0.000 0.869 164 S CB 2.458 65.713 63.200 0.092 0.000 1.105 164 S HN 0.118 nan 8.310 nan 0.000 0.472 165 Q N 0.529 120.388 119.800 0.098 0.000 2.375 165 Q HA 0.519 4.862 4.340 0.004 0.000 0.271 165 Q C -1.239 174.840 176.000 0.133 0.000 1.074 165 Q CA -0.645 55.217 55.803 0.097 0.000 0.808 165 Q CB 2.708 31.483 28.738 0.062 0.000 1.327 165 Q HN 0.745 nan 8.270 nan 0.000 0.441 166 E N 0.616 120.885 120.200 0.116 0.000 2.202 166 E HA 0.557 4.910 4.350 0.004 0.000 0.272 166 E C -1.262 175.397 176.600 0.099 0.000 0.951 166 E CA -0.458 56.015 56.400 0.121 0.000 0.813 166 E CB 2.106 31.871 29.700 0.107 0.000 1.151 166 E HN 0.318 nan 8.360 nan 0.000 0.398 167 S N 1.655 117.421 115.700 0.109 0.000 2.575 167 S HA 0.462 4.935 4.470 0.004 0.000 0.278 167 S C -1.460 173.208 174.600 0.113 0.000 1.139 167 S CA -0.639 57.618 58.200 0.095 0.000 0.954 167 S CB 1.114 64.365 63.200 0.086 0.000 1.054 167 S HN 0.211 nan 8.310 nan 0.000 0.483 168 V N 4.264 124.237 119.914 0.098 0.000 2.555 168 V HA 0.587 4.709 4.120 0.004 0.000 0.302 168 V C 0.787 176.952 176.094 0.117 0.000 1.038 168 V CA -0.675 61.693 62.300 0.114 0.000 0.887 168 V CB 1.932 33.791 31.823 0.061 0.000 0.991 168 V HN 1.026 nan 8.190 nan 0.000 0.434 169 T N 1.076 115.717 114.554 0.145 0.000 2.754 169 T HA 0.357 4.710 4.350 0.004 0.000 0.286 169 T C 0.047 174.858 174.700 0.185 0.000 0.997 169 T CA -0.653 61.526 62.100 0.131 0.000 0.982 169 T CB 0.799 69.730 68.868 0.105 0.000 1.027 169 T HN 0.577 nan 8.240 nan 0.000 0.529 170 E N 0.757 121.034 120.200 0.128 0.000 2.373 170 E HA 0.058 4.411 4.350 0.004 0.000 0.263 170 E C 0.178 176.820 176.600 0.070 0.000 1.073 170 E CA -0.202 56.279 56.400 0.135 0.000 0.894 170 E CB 0.727 30.469 29.700 0.069 0.000 1.008 170 E HN 0.724 nan 8.360 nan 0.000 0.420 171 Q N 2.476 122.279 119.800 0.003 0.000 2.247 171 Q HA -0.107 4.235 4.340 0.004 0.000 0.288 171 Q C -0.049 175.807 176.000 -0.240 0.000 1.079 171 Q CA 0.032 55.557 55.803 -0.464 0.000 0.932 171 Q CB 0.471 28.939 28.738 -0.451 0.000 1.133 171 Q HN 0.326 nan 8.270 nan 0.000 0.377 172 D N 2.526 122.771 120.400 -0.258 0.000 2.525 172 D HA -0.077 4.566 4.640 0.004 0.000 0.235 172 D C -0.186 176.052 176.300 -0.104 0.000 1.137 172 D CA 0.409 54.328 54.000 -0.136 0.000 0.868 172 D CB 0.967 41.693 40.800 -0.124 0.000 1.180 172 D HN 0.650 nan 8.370 nan 0.000 0.465 173 S N 2.756 118.423 115.700 -0.054 0.000 2.607 173 S HA -0.024 4.449 4.470 0.004 0.000 0.224 173 S C 1.257 175.840 174.600 -0.030 0.000 0.969 173 S CA 0.439 58.622 58.200 -0.029 0.000 0.927 173 S CB 0.427 63.626 63.200 -0.003 0.000 0.772 173 S HN 0.465 nan 8.310 nan 0.000 0.533 174 K N 0.891 121.265 120.400 -0.043 0.000 2.363 174 K HA 0.061 4.383 4.320 0.004 0.000 0.215 174 K C 0.813 177.380 176.600 -0.055 0.000 1.179 174 K CA 0.811 57.075 56.287 -0.038 0.000 0.856 174 K CB -0.114 32.371 32.500 -0.025 0.000 1.371 174 K HN 0.218 nan 8.250 nan 0.000 0.455 175 D N 0.402 120.763 120.400 -0.065 0.000 2.328 175 D HA 0.049 4.692 4.640 0.004 0.000 0.221 175 D C -0.115 176.110 176.300 -0.125 0.000 1.072 175 D CA 0.114 54.069 54.000 -0.075 0.000 0.850 175 D CB 0.415 41.187 40.800 -0.048 0.000 0.922 175 D HN -0.043 nan 8.370 nan 0.000 0.516 176 S N -0.993 114.613 115.700 -0.158 0.000 3.445 176 S HA -0.197 4.275 4.470 0.004 0.000 0.319 176 S C 0.588 175.009 174.600 -0.299 0.000 1.209 176 S CA 1.137 59.193 58.200 -0.240 0.000 0.934 176 S CB -2.432 60.603 63.200 -0.274 0.000 0.999 176 S HN 0.865 nan 8.310 nan 0.000 0.582 177 T N -1.574 112.830 114.554 -0.251 0.000 2.923 177 T HA 0.770 5.123 4.350 0.004 0.000 0.281 177 T C -0.389 174.038 174.700 -0.454 0.000 0.995 177 T CA -0.630 61.328 62.100 -0.236 0.000 0.985 177 T CB 1.134 69.948 68.868 -0.089 0.000 1.114 177 T HN 0.139 nan 8.240 nan 0.000 0.548 178 Y N -0.790 119.279 120.300 -0.386 0.000 2.562 178 Y HA 0.684 5.237 4.550 0.004 0.000 0.343 178 Y C 0.477 176.006 175.900 -0.618 0.000 1.025 178 Y CA -0.869 56.927 58.100 -0.507 0.000 1.082 178 Y CB 2.638 40.693 38.460 -0.676 0.000 1.264 178 Y HN 0.773 nan 8.280 nan 0.000 0.478 179 S N 1.703 117.393 115.700 -0.016 0.000 2.599 179 S HA 0.786 5.258 4.470 0.004 0.000 0.294 179 S C -1.662 173.143 174.600 0.340 0.000 1.094 179 S CA -0.758 57.584 58.200 0.237 0.000 0.931 179 S CB 1.848 65.156 63.200 0.180 0.000 1.093 179 S HN 0.579 nan 8.310 nan 0.000 0.488 180 L N 1.705 123.199 121.223 0.452 0.000 2.469 180 L HA 0.802 5.145 4.340 0.004 0.000 0.256 180 L C -1.349 175.667 176.870 0.243 0.000 1.006 180 L CA -0.336 54.701 54.840 0.329 0.000 0.832 180 L CB 2.108 44.409 42.059 0.403 0.000 1.421 180 L HN 0.820 nan 8.230 nan 0.000 0.410 181 S N 1.054 116.872 115.700 0.198 0.000 2.536 181 S HA 0.718 5.190 4.470 0.004 0.000 0.287 181 S C -1.060 173.660 174.600 0.202 0.000 1.101 181 S CA -0.594 57.725 58.200 0.199 0.000 0.950 181 S CB 1.856 65.165 63.200 0.181 0.000 1.056 181 S HN 0.625 nan 8.310 nan 0.000 0.481 182 S N 1.435 117.291 115.700 0.259 0.000 2.561 182 S HA 0.707 5.180 4.470 0.004 0.000 0.303 182 S C -1.054 173.841 174.600 0.492 0.000 1.110 182 S CA -0.412 57.999 58.200 0.351 0.000 1.034 182 S CB 1.221 64.624 63.200 0.339 0.000 1.010 182 S HN 0.809 nan 8.310 nan 0.000 0.482 183 T N 5.220 119.974 114.554 0.334 0.000 2.809 183 T HA 0.395 4.748 4.350 0.004 0.000 0.296 183 T C -0.713 173.946 174.700 -0.069 0.000 1.015 183 T CA -0.385 61.815 62.100 0.165 0.000 0.954 183 T CB 0.822 69.739 68.868 0.083 0.000 0.950 183 T HN 0.532 nan 8.240 nan 0.000 0.450 184 L N 4.100 125.050 121.223 -0.457 0.000 2.276 184 L HA 0.601 4.944 4.340 0.004 0.000 0.286 184 L C -0.228 176.410 176.870 -0.387 0.000 1.061 184 L CA 0.429 54.832 54.840 -0.728 0.000 0.807 184 L CB 0.928 42.035 42.059 -1.586 0.000 1.177 184 L HN 0.545 nan 8.230 nan 0.000 0.429 185 T N 6.555 120.967 114.554 -0.237 0.000 2.812 185 T HA 0.673 5.025 4.350 0.004 0.000 0.282 185 T C -0.496 174.143 174.700 -0.100 0.000 0.990 185 T CA -0.336 61.670 62.100 -0.155 0.000 0.960 185 T CB 0.880 69.688 68.868 -0.100 0.000 0.948 185 T HN 0.474 nan 8.240 nan 0.000 0.438 186 L N 1.727 122.900 121.223 -0.084 0.000 2.359 186 L HA 0.658 5.000 4.340 0.004 0.000 0.256 186 L C 0.530 177.399 176.870 -0.002 0.000 1.026 186 L CA -1.202 53.636 54.840 -0.003 0.000 0.828 186 L CB 2.299 44.413 42.059 0.092 0.000 1.406 186 L HN 0.697 nan 8.230 nan 0.000 0.413 187 S N -0.546 115.178 115.700 0.040 0.000 2.614 187 S HA 0.173 4.646 4.470 0.004 0.000 0.265 187 S C 0.777 175.424 174.600 0.080 0.000 1.303 187 S CA -0.446 57.775 58.200 0.036 0.000 1.000 187 S CB 1.373 64.596 63.200 0.039 0.000 0.935 187 S HN 0.745 nan 8.310 nan 0.000 0.551 188 K N 0.860 121.300 120.400 0.066 0.000 2.026 188 K HA -0.149 4.173 4.320 0.004 0.000 0.208 188 K C 2.236 178.929 176.600 0.155 0.000 1.048 188 K CA 1.411 57.772 56.287 0.123 0.000 0.929 188 K CB -1.040 31.507 32.500 0.078 0.000 0.713 188 K HN 0.775 nan 8.250 nan 0.000 0.439 189 A N 1.898 124.773 122.820 0.092 0.000 1.859 189 A HA -0.257 4.066 4.320 0.004 0.000 0.218 189 A C 1.719 179.346 177.584 0.072 0.000 1.209 189 A CA 2.478 54.554 52.037 0.064 0.000 0.639 189 A CB -1.024 18.000 19.000 0.040 0.000 0.835 189 A HN 0.501 nan 8.150 nan 0.000 0.450 190 D N -2.461 117.997 120.400 0.097 0.000 2.219 190 D HA -0.106 4.537 4.640 0.004 0.000 0.205 190 D C 1.630 178.059 176.300 0.216 0.000 0.970 190 D CA 1.335 55.405 54.000 0.116 0.000 0.851 190 D CB -0.257 40.622 40.800 0.131 0.000 0.943 190 D HN 0.629 nan 8.370 nan 0.000 0.488 191 Y N 1.512 121.889 120.300 0.128 0.000 2.263 191 Y HA -0.043 4.509 4.550 0.004 0.000 0.292 191 Y C 1.367 177.398 175.900 0.218 0.000 1.130 191 Y CA 1.245 59.467 58.100 0.203 0.000 1.179 191 Y CB 0.020 38.516 38.460 0.060 0.000 0.998 191 Y HN -0.067 nan 8.280 nan 0.000 0.532 192 E N -0.022 120.195 120.200 0.028 0.000 2.494 192 E HA -0.046 4.307 4.350 0.004 0.000 0.193 192 E C 1.235 177.773 176.600 -0.103 0.000 1.074 192 E CA 0.098 56.450 56.400 -0.079 0.000 0.867 192 E CB 0.043 29.755 29.700 0.020 0.000 0.924 192 E HN 0.456 nan 8.360 nan 0.000 0.502 193 K N 0.145 120.452 120.400 -0.154 0.000 2.374 193 K HA 0.094 4.417 4.320 0.004 0.000 0.196 193 K C 0.097 176.358 176.600 -0.564 0.000 1.023 193 K CA 0.287 56.373 56.287 -0.335 0.000 1.103 193 K CB 0.488 32.736 32.500 -0.419 0.000 0.848 193 K HN 0.110 nan 8.250 nan 0.000 0.528 194 H N -0.418 118.605 119.070 -0.077 0.000 2.946 194 H HA 0.223 4.782 4.556 0.004 0.000 0.365 194 H C 0.311 175.550 175.328 -0.149 0.000 1.197 194 H CA -0.556 55.402 56.048 -0.150 0.000 1.131 194 H CB 1.886 31.485 29.762 -0.271 0.000 1.849 194 H HN -0.160 nan 8.280 nan 0.000 0.555 195 K N 0.338 120.711 120.400 -0.045 0.000 2.214 195 K HA 0.174 4.497 4.320 0.004 0.000 0.210 195 K C 0.670 177.207 176.600 -0.104 0.000 1.036 195 K CA 0.353 56.612 56.287 -0.046 0.000 0.958 195 K CB 0.360 32.837 32.500 -0.038 0.000 0.973 195 K HN 0.218 nan 8.250 nan 0.000 0.466 196 V N 0.383 120.144 119.914 -0.255 0.000 2.394 196 V HA 0.447 4.570 4.120 0.004 0.000 0.282 196 V C -1.348 174.404 176.094 -0.570 0.000 1.031 196 V CA -0.855 61.257 62.300 -0.315 0.000 0.881 196 V CB 0.168 31.873 31.823 -0.197 0.000 0.982 196 V HN 0.125 nan 8.190 nan 0.000 0.451 197 Y N 3.595 123.587 120.300 -0.514 0.000 2.377 197 Y HA 0.867 5.420 4.550 0.004 0.000 0.339 197 Y C 0.443 176.212 175.900 -0.218 0.000 1.011 197 Y CA -0.003 57.888 58.100 -0.349 0.000 1.093 197 Y CB 2.303 40.489 38.460 -0.456 0.000 1.201 197 Y HN 1.128 nan 8.280 nan 0.000 0.455 198 A N 1.466 124.373 122.820 0.144 0.000 2.547 198 A HA 0.711 5.033 4.320 0.004 0.000 0.297 198 A C -1.365 176.201 177.584 -0.031 0.000 1.056 198 A CA -0.823 51.247 52.037 0.055 0.000 0.688 198 A CB 0.437 19.412 19.000 -0.043 0.000 1.282 198 A HN 0.959 nan 8.150 nan 0.000 0.400 199 c N 0.636 119.064 118.600 -0.286 0.000 2.369 199 c HA 0.821 5.394 4.570 0.004 0.000 0.322 199 c C -0.229 173.647 174.090 -0.357 0.000 1.258 199 c CA -0.660 55.303 56.329 -0.610 0.000 1.487 199 c CB 0.445 42.237 42.510 -1.197 0.000 2.165 199 c HN 0.964 nan 8.230 nan 0.000 0.483 200 E N 2.483 122.510 120.200 -0.289 0.000 2.146 200 E HA 0.535 4.887 4.350 0.004 0.000 0.282 200 E C -1.069 175.410 176.600 -0.201 0.000 0.989 200 E CA -0.336 55.947 56.400 -0.195 0.000 0.799 200 E CB 1.297 30.917 29.700 -0.134 0.000 1.088 200 E HN 0.720 nan 8.360 nan 0.000 0.397 201 V N 4.475 124.279 119.914 -0.184 0.000 2.370 201 V HA 0.253 4.375 4.120 0.004 0.000 0.279 201 V C -0.050 175.973 176.094 -0.119 0.000 1.029 201 V CA -0.451 61.745 62.300 -0.174 0.000 0.870 201 V CB 1.724 33.421 31.823 -0.210 0.000 0.984 201 V HN 0.708 nan 8.190 nan 0.000 0.451 202 T N 5.316 119.814 114.554 -0.094 0.000 2.772 202 T HA 0.476 4.828 4.350 0.004 0.000 0.288 202 T C -0.764 173.925 174.700 -0.018 0.000 0.994 202 T CA -0.213 61.854 62.100 -0.055 0.000 0.951 202 T CB 0.159 68.992 68.868 -0.059 0.000 0.933 202 T HN 0.757 nan 8.240 nan 0.000 0.447 203 H N 1.984 120.990 119.070 -0.106 0.000 2.980 203 H HA 0.265 4.823 4.556 0.005 0.000 0.367 203 H C 0.522 175.824 175.328 -0.043 0.000 1.206 203 H CA -0.519 55.475 56.048 -0.090 0.000 1.126 203 H CB 2.089 31.766 29.762 -0.142 0.000 1.838 203 H HN 0.600 nan 8.280 nan 0.000 0.552 204 Q N 1.890 121.366 119.800 -0.541 0.000 2.364 204 Q HA -0.034 4.309 4.340 0.004 0.000 0.209 204 Q C 1.141 177.194 176.000 0.088 0.000 0.977 204 Q CA 1.663 57.344 55.803 -0.203 0.000 0.885 204 Q CB -0.136 28.437 28.738 -0.276 0.000 0.941 204 Q HN 0.784 nan 8.270 nan 0.000 0.464 205 G N -0.190 108.885 108.800 0.459 0.000 3.042 205 G HA2 0.195 4.158 3.960 0.004 0.000 0.212 205 G HA3 0.195 4.158 3.960 0.004 0.000 0.212 205 G C 0.022 175.011 174.900 0.148 0.000 1.166 205 G CA -0.271 45.004 45.100 0.292 0.000 0.767 205 G HN 0.151 nan 8.290 nan 0.000 0.546 206 L N 0.459 121.757 121.223 0.125 0.000 2.313 206 L HA 0.330 4.673 4.340 0.004 0.000 0.283 206 L C 1.180 178.062 176.870 0.019 0.000 1.013 206 L CA -0.657 54.208 54.840 0.042 0.000 0.816 206 L CB 2.060 44.128 42.059 0.015 0.000 1.236 206 L HN -0.056 nan 8.230 nan 0.000 0.419 207 S N 0.790 116.493 115.700 0.006 0.000 2.368 207 S HA -0.058 4.414 4.470 0.004 0.000 0.224 207 S C 0.662 175.255 174.600 -0.012 0.000 1.029 207 S CA 1.105 59.304 58.200 -0.002 0.000 0.988 207 S CB 0.047 63.245 63.200 -0.004 0.000 0.838 207 S HN 0.810 nan 8.310 nan 0.000 0.462 208 S N 0.983 116.671 115.700 -0.019 0.000 2.541 208 S HA 0.531 5.003 4.470 0.004 0.000 0.280 208 S C -3.290 171.287 174.600 -0.039 0.000 1.112 208 S CA -1.791 56.392 58.200 -0.028 0.000 0.925 208 S CB 1.489 64.672 63.200 -0.028 0.000 1.067 208 S HN 0.001 nan 8.310 nan 0.000 0.479 209 P HA 0.020 nan 4.420 nan 0.000 0.259 209 P C -0.574 176.682 177.300 -0.075 0.000 1.163 209 P CA -0.026 63.037 63.100 -0.063 0.000 0.760 209 P CB 0.167 31.828 31.700 -0.065 0.000 0.762 210 V N 4.893 124.751 119.914 -0.093 0.000 2.461 210 V HA 0.190 4.312 4.120 0.004 0.000 0.275 210 V C 0.811 176.829 176.094 -0.126 0.000 1.047 210 V CA 0.344 62.579 62.300 -0.108 0.000 0.955 210 V CB 1.031 32.777 31.823 -0.128 0.000 0.988 210 V HN 0.575 nan 8.190 nan 0.000 0.471 211 T N 5.470 119.957 114.554 -0.112 0.000 2.792 211 T HA 0.510 4.863 4.350 0.004 0.000 0.280 211 T C -0.377 174.260 174.700 -0.105 0.000 0.990 211 T CA -0.714 61.316 62.100 -0.116 0.000 0.960 211 T CB 1.375 70.188 68.868 -0.093 0.000 0.939 211 T HN 0.446 nan 8.240 nan 0.000 0.439 212 K N 2.253 122.584 120.400 -0.114 0.000 2.244 212 K HA 0.769 5.092 4.320 0.004 0.000 0.260 212 K C -0.429 176.165 176.600 -0.011 0.000 0.951 212 K CA -0.502 55.741 56.287 -0.074 0.000 0.826 212 K CB 1.435 33.871 32.500 -0.107 0.000 1.108 212 K HN 0.764 nan 8.250 nan 0.000 0.433 213 S N 1.378 117.104 115.700 0.043 0.000 2.625 213 S HA 0.848 5.320 4.470 0.004 0.000 0.271 213 S C -1.194 173.517 174.600 0.185 0.000 1.161 213 S CA -0.986 57.257 58.200 0.072 0.000 0.820 213 S CB 0.884 64.069 63.200 -0.025 0.000 1.137 213 S HN 0.475 nan 8.310 nan 0.000 0.470 214 F N -0.967 119.065 119.950 0.137 0.000 2.711 214 F HA 0.725 5.255 4.527 0.005 0.000 0.313 214 F C -1.520 174.380 175.800 0.168 0.000 1.141 214 F CA -1.147 56.934 58.000 0.135 0.000 0.941 214 F CB 1.007 40.096 39.000 0.148 0.000 1.349 214 F HN 0.671 nan 8.300 nan 0.000 0.464 215 N N 0.877 119.774 118.700 0.328 0.000 2.392 215 N HA 0.328 5.070 4.740 0.004 0.000 0.283 215 N C -1.184 174.570 175.510 0.407 0.000 1.003 215 N CA -1.073 52.104 53.050 0.212 0.000 0.892 215 N CB 1.899 40.463 38.487 0.129 0.000 1.193 215 N HN 0.531 nan 8.380 nan 0.000 0.487 216 R N 2.260 122.976 120.500 0.360 0.000 2.723 216 R HA 0.011 4.354 4.340 0.004 0.000 0.358 216 R C 0.540 176.965 176.300 0.207 0.000 0.966 216 R CA 0.884 57.190 56.100 0.343 0.000 1.022 216 R CB -0.771 29.609 30.300 0.133 0.000 0.945 216 R HN 0.981 nan 8.270 nan 0.000 0.420 217 G N 2.987 111.913 108.800 0.211 0.000 1.695 217 G HA2 -0.132 3.830 3.960 0.004 0.000 0.089 217 G HA3 -0.132 3.830 3.960 0.004 0.000 0.089 217 G C -1.109 173.868 174.900 0.128 0.000 1.061 217 G CA -0.573 44.607 45.100 0.132 0.000 1.207 217 G HN 0.472 nan 8.290 nan 0.000 0.389 218 E N 0.338 120.609 120.200 0.118 0.000 2.331 218 E HA 0.491 4.844 4.350 0.004 0.000 0.275 218 E C 0.952 177.616 176.600 0.107 0.000 0.895 218 E CA 0.139 56.602 56.400 0.105 0.000 0.753 218 E CB 1.877 31.619 29.700 0.071 0.000 1.216 218 E HN 1.155 nan 8.360 nan 0.000 0.434 219 C N 0.000 119.367 119.300 0.111 0.000 2.653 219 C HA 0.000 4.462 4.460 0.004 0.000 0.325 219 C CA 0.000 59.078 59.018 0.099 0.000 1.963 219 C CB 0.000 27.789 27.740 0.081 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568