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 1kiu_1_G DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.791 174.900 -0.182 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 2 V N 0.992 120.756 119.914 -0.250 0.000 2.588 2 V HA 0.813 4.933 4.120 0.000 0.000 0.304 2 V C 0.067 176.088 176.094 -0.122 0.000 1.042 2 V CA 0.030 62.201 62.300 -0.215 0.000 0.877 2 V CB 0.995 32.612 31.823 -0.344 0.000 0.996 2 V HN 1.552 nan 8.190 nan 0.000 0.425 3 A N 4.999 127.777 122.820 -0.069 0.000 2.435 3 A HA 0.911 5.231 4.320 0.000 0.000 0.304 3 A C -1.040 176.531 177.584 -0.022 0.000 1.064 3 A CA -0.671 51.340 52.037 -0.042 0.000 0.727 3 A CB 1.378 20.361 19.000 -0.028 0.000 1.284 3 A HN 0.765 nan 8.150 nan 0.000 0.415 4 L N 1.574 122.786 121.223 -0.018 0.000 2.375 4 L HA 0.413 4.753 4.340 0.000 0.000 0.271 4 L C 1.731 178.602 176.870 0.001 0.000 1.107 4 L CA -0.217 54.619 54.840 -0.006 0.000 0.806 4 L CB 1.151 43.201 42.059 -0.015 0.000 1.146 4 L HN 0.979 nan 8.230 nan 0.000 0.447 5 G N 1.471 110.277 108.800 0.009 0.000 2.448 5 G HA2 0.064 4.024 3.960 0.000 0.000 0.219 5 G HA3 0.064 4.024 3.960 0.000 0.000 0.219 5 G C 0.558 175.468 174.900 0.016 0.000 1.127 5 G CA 0.773 45.881 45.100 0.012 0.000 0.766 5 G HN 0.696 nan 8.290 nan 0.000 0.552 6 A N -1.029 121.799 122.820 0.012 0.000 2.309 6 A HA 0.669 4.989 4.320 0.000 0.000 0.317 6 A C 1.018 178.607 177.584 0.008 0.000 1.134 6 A CA 0.487 52.534 52.037 0.017 0.000 0.866 6 A CB 0.955 19.962 19.000 0.012 0.000 1.329 6 A HN 0.346 nan 8.150 nan 0.000 0.477 7 T N -2.332 112.229 114.554 0.013 0.000 3.040 7 T HA 0.378 4.728 4.350 0.000 0.000 0.266 7 T C 0.357 175.053 174.700 -0.007 0.000 1.005 7 T CA 0.133 62.240 62.100 0.011 0.000 0.906 7 T CB -0.246 68.638 68.868 0.027 0.000 1.082 7 T HN 1.037 nan 8.240 nan 0.000 0.531 8 R N -0.627 119.860 120.500 -0.023 0.000 2.752 8 R HA 0.680 5.020 4.340 0.000 0.000 0.277 8 R C -2.661 173.601 176.300 -0.063 0.000 1.024 8 R CA -0.707 55.352 56.100 -0.067 0.000 0.866 8 R CB 1.030 31.310 30.300 -0.033 0.000 1.278 8 R HN 0.034 nan 8.270 nan 0.000 0.473 9 V N 1.653 121.506 119.914 -0.102 0.000 2.851 9 V HA 0.461 4.581 4.120 0.000 0.000 0.307 9 V C -0.936 175.128 176.094 -0.051 0.000 1.129 9 V CA -0.928 61.329 62.300 -0.072 0.000 0.932 9 V CB 2.243 34.017 31.823 -0.083 0.000 1.024 9 V HN 0.562 nan 8.190 nan 0.000 0.426 10 I N 4.020 124.577 120.570 -0.023 0.000 2.355 10 I HA 0.348 4.518 4.170 0.000 0.000 0.288 10 I C -0.768 175.335 176.117 -0.025 0.000 0.999 10 I CA -0.710 60.593 61.300 0.006 0.000 1.163 10 I CB 1.101 39.092 38.000 -0.014 0.000 1.316 10 I HN 0.623 nan 8.210 nan 0.000 0.454 11 Y N 8.686 128.923 120.300 -0.105 0.000 2.454 11 Y HA 0.389 4.939 4.550 0.000 0.000 0.345 11 Y C -2.111 173.699 175.900 -0.149 0.000 0.970 11 Y CA -2.277 55.772 58.100 -0.086 0.000 1.204 11 Y CB 1.198 39.627 38.460 -0.053 0.000 1.122 11 Y HN 0.385 nan 8.280 nan 0.000 0.514 12 P HA 0.150 nan 4.420 nan 0.000 0.276 12 P C -0.911 176.335 177.300 -0.090 0.000 1.264 12 P CA -0.109 62.901 63.100 -0.149 0.000 0.769 12 P CB 0.626 32.234 31.700 -0.153 0.000 0.840 13 A N 3.950 126.626 122.820 -0.240 0.000 2.566 13 A HA 0.382 4.702 4.320 0.000 0.000 0.245 13 A C 1.609 179.202 177.584 0.016 0.000 1.056 13 A CA 1.197 53.136 52.037 -0.164 0.000 0.757 13 A CB -1.242 17.605 19.000 -0.255 0.000 0.979 13 A HN 0.821 nan 8.150 nan 0.000 0.508 14 G N 0.783 109.658 108.800 0.124 0.000 2.493 14 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 14 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 14 G C 0.365 175.322 174.900 0.095 0.000 1.109 14 G CA 0.091 45.244 45.100 0.088 0.000 0.689 14 G HN 0.897 nan 8.290 nan 0.000 0.516 15 Q N 1.379 121.215 119.800 0.061 0.000 2.618 15 Q HA 0.021 4.361 4.340 0.000 0.000 0.344 15 Q C 1.484 177.538 176.000 0.091 0.000 1.073 15 Q CA 0.975 56.776 55.803 -0.004 0.000 1.105 15 Q CB 0.923 29.528 28.738 -0.221 0.000 1.028 15 Q HN 0.726 nan 8.270 nan 0.000 0.397 16 K N 2.434 122.866 120.400 0.054 0.000 2.147 16 K HA -0.183 4.137 4.320 0.000 0.000 0.205 16 K C 0.439 177.115 176.600 0.126 0.000 1.049 16 K CA 1.413 57.750 56.287 0.084 0.000 0.936 16 K CB 0.388 32.915 32.500 0.044 0.000 0.722 16 K HN 0.761 nan 8.250 nan 0.000 0.446 17 Q N -2.169 117.671 119.800 0.066 0.000 2.702 17 Q HA 0.415 4.755 4.340 0.000 0.000 0.289 17 Q C -1.663 174.283 176.000 -0.089 0.000 0.923 17 Q CA -1.116 54.742 55.803 0.093 0.000 0.787 17 Q CB 1.871 30.661 28.738 0.087 0.000 1.476 17 Q HN -0.139 nan 8.270 nan 0.000 0.402 18 V N 1.357 121.244 119.914 -0.046 0.000 2.638 18 V HA 0.385 4.505 4.120 0.000 0.000 0.306 18 V C -0.914 175.180 176.094 -0.000 0.000 1.052 18 V CA -0.626 61.598 62.300 -0.126 0.000 0.885 18 V CB 1.868 33.519 31.823 -0.286 0.000 0.999 18 V HN 0.730 nan 8.190 nan 0.000 0.424 19 Q N 3.560 123.348 119.800 -0.019 0.000 2.230 19 Q HA 0.746 5.086 4.340 0.000 0.000 0.253 19 Q C -1.203 174.801 176.000 0.006 0.000 0.919 19 Q CA -0.772 55.033 55.803 0.004 0.000 0.908 19 Q CB 2.757 31.492 28.738 -0.006 0.000 1.245 19 Q HN 0.518 nan 8.270 nan 0.000 0.437 20 L N 0.940 122.174 121.223 0.018 0.000 2.408 20 L HA 0.730 5.070 4.340 0.000 0.000 0.268 20 L C -1.526 175.359 176.870 0.025 0.000 0.986 20 L CA -0.444 54.407 54.840 0.018 0.000 0.820 20 L CB 2.013 44.084 42.059 0.019 0.000 1.303 20 L HN 0.741 nan 8.230 nan 0.000 0.411 21 A N 4.215 127.048 122.820 0.021 0.000 2.310 21 A HA 0.778 5.098 4.320 0.000 0.000 0.299 21 A C -1.047 176.560 177.584 0.037 0.000 1.147 21 A CA -0.430 51.623 52.037 0.027 0.000 0.818 21 A CB 0.958 19.969 19.000 0.018 0.000 1.096 21 A HN 0.586 nan 8.150 nan 0.000 0.495 22 V N 1.380 121.329 119.914 0.058 0.000 2.709 22 V HA 0.785 4.905 4.120 0.000 0.000 0.308 22 V C 0.051 176.185 176.094 0.065 0.000 1.062 22 V CA -0.099 62.243 62.300 0.069 0.000 0.901 22 V CB 2.026 33.931 31.823 0.138 0.000 1.003 22 V HN 1.157 nan 8.190 nan 0.000 0.425 23 T N 2.061 116.636 114.554 0.036 0.000 2.956 23 T HA 0.490 4.840 4.350 0.000 0.000 0.312 23 T C -1.286 173.419 174.700 0.007 0.000 1.151 23 T CA -0.646 61.474 62.100 0.034 0.000 1.024 23 T CB 1.726 70.609 68.868 0.026 0.000 1.140 23 T HN 0.665 nan 8.240 nan 0.000 0.473 24 N N 2.900 121.616 118.700 0.026 0.000 2.424 24 N HA 0.416 5.156 4.740 0.000 0.000 0.271 24 N C 0.392 175.925 175.510 0.038 0.000 0.985 24 N CA -0.578 52.482 53.050 0.016 0.000 0.921 24 N CB 1.206 39.741 38.487 0.079 0.000 1.149 24 N HN 0.607 nan 8.380 nan 0.000 0.492 25 N N 1.248 119.963 118.700 0.024 0.000 2.395 25 N HA -0.002 4.738 4.740 0.000 0.000 0.175 25 N C -0.874 174.669 175.510 0.056 0.000 1.029 25 N CA 0.462 53.532 53.050 0.034 0.000 0.897 25 N CB 0.050 38.548 38.487 0.018 0.000 0.991 25 N HN 0.605 nan 8.380 nan 0.000 0.441 26 D N 1.593 122.047 120.400 0.091 0.000 2.356 26 D HA -0.019 4.621 4.640 0.000 0.000 0.272 26 D C 0.755 177.109 176.300 0.090 0.000 1.337 26 D CA 0.216 54.282 54.000 0.111 0.000 0.970 26 D CB 0.365 41.285 40.800 0.199 0.000 1.092 26 D HN 0.233 nan 8.370 nan 0.000 0.516 27 E N 1.824 122.060 120.200 0.060 0.000 2.352 27 E HA -0.202 4.148 4.350 0.000 0.000 0.203 27 E C -0.153 176.472 176.600 0.041 0.000 1.024 27 E CA 0.764 57.191 56.400 0.045 0.000 0.842 27 E CB -0.110 29.610 29.700 0.033 0.000 0.753 27 E HN 0.640 nan 8.360 nan 0.000 0.508 28 N N -1.285 117.441 118.700 0.043 0.000 2.905 28 N HA 0.142 4.882 4.740 0.000 0.000 0.255 28 N C -1.729 173.783 175.510 0.004 0.000 1.199 28 N CA -0.403 52.661 53.050 0.023 0.000 0.911 28 N CB 1.287 39.781 38.487 0.013 0.000 1.550 28 N HN -0.009 nan 8.380 nan 0.000 0.599 29 S N 0.007 115.695 115.700 -0.019 0.000 2.585 29 S HA 0.057 4.527 4.470 0.000 0.000 0.335 29 S C -0.866 173.613 174.600 -0.201 0.000 0.747 29 S CA -0.770 57.352 58.200 -0.130 0.000 0.747 29 S CB 0.317 63.435 63.200 -0.137 0.000 1.052 29 S HN 0.404 nan 8.310 nan 0.000 0.522 30 T N 3.492 117.910 114.554 -0.227 0.000 2.868 30 T HA 0.618 4.968 4.350 0.000 0.000 0.292 30 T C -0.913 173.557 174.700 -0.383 0.000 1.028 30 T CA 0.209 62.211 62.100 -0.163 0.000 1.059 30 T CB 0.116 68.934 68.868 -0.082 0.000 0.991 30 T HN 0.596 nan 8.240 nan 0.000 0.531 31 Y N -0.183 120.108 120.300 -0.014 0.000 2.588 31 Y HA 0.535 5.085 4.550 -0.000 0.000 0.343 31 Y C -0.514 175.336 175.900 -0.083 0.000 1.065 31 Y CA -1.060 57.015 58.100 -0.041 0.000 1.038 31 Y CB 1.552 39.985 38.460 -0.046 0.000 1.297 31 Y HN 0.379 nan 8.280 nan 0.000 0.467 32 L N 3.910 125.183 121.223 0.084 0.000 2.280 32 L HA 0.452 4.792 4.340 0.000 0.000 0.287 32 L C -1.116 175.676 176.870 -0.130 0.000 1.023 32 L CA -0.605 54.208 54.840 -0.046 0.000 0.819 32 L CB 0.744 42.796 42.059 -0.012 0.000 1.212 32 L HN 0.448 nan 8.230 nan 0.000 0.420 33 I N 4.104 124.426 120.570 -0.412 0.000 2.287 33 I HA 0.263 4.433 4.170 0.000 0.000 0.290 33 I C 0.066 176.006 176.117 -0.294 0.000 1.069 33 I CA -0.097 60.902 61.300 -0.503 0.000 1.237 33 I CB 0.776 38.108 38.000 -1.113 0.000 1.418 33 I HN 0.634 nan 8.210 nan 0.000 0.481 34 Q N 4.384 124.168 119.800 -0.026 0.000 2.271 34 Q HA 0.595 4.935 4.340 0.000 0.000 0.258 34 Q C -0.648 175.535 176.000 0.304 0.000 0.936 34 Q CA -0.484 55.410 55.803 0.152 0.000 0.909 34 Q CB 2.254 31.101 28.738 0.182 0.000 1.253 34 Q HN 0.661 nan 8.270 nan 0.000 0.440 35 S N 1.872 117.786 115.700 0.357 0.000 2.541 35 S HA 0.796 5.266 4.470 0.000 0.000 0.280 35 S C -1.319 173.563 174.600 0.469 0.000 1.112 35 S CA -0.995 57.377 58.200 0.288 0.000 0.925 35 S CB 0.999 64.288 63.200 0.148 0.000 1.067 35 S HN 0.709 nan 8.310 nan 0.000 0.479 36 W N -0.557 120.789 121.300 0.076 0.000 3.025 36 W HA 0.803 5.463 4.660 0.000 0.000 0.343 36 W C -2.474 174.108 176.519 0.106 0.000 1.246 36 W CA -1.233 56.165 57.345 0.088 0.000 1.178 36 W CB 0.682 30.184 29.460 0.071 0.000 1.463 36 W HN 0.450 nan 8.180 nan 0.000 0.578 37 V N 2.422 122.510 119.914 0.291 0.000 2.380 37 V HA 0.275 4.395 4.120 0.000 0.000 0.286 37 V C -0.267 176.016 176.094 0.315 0.000 1.015 37 V CA -0.721 61.699 62.300 0.201 0.000 0.834 37 V CB 0.852 32.820 31.823 0.241 0.000 1.009 37 V HN 0.611 nan 8.190 nan 0.000 0.428 38 E N 3.364 123.725 120.200 0.268 0.000 2.314 38 E HA 0.354 4.704 4.350 0.000 0.000 0.262 38 E C -0.325 176.374 176.600 0.165 0.000 1.093 38 E CA -0.614 55.942 56.400 0.259 0.000 0.908 38 E CB 1.128 30.984 29.700 0.260 0.000 1.091 38 E HN 0.795 nan 8.360 nan 0.000 0.425 39 N N -0.001 118.704 118.700 0.008 0.000 2.491 39 N HA 0.193 4.933 4.740 0.000 0.000 0.279 39 N C 0.533 176.007 175.510 -0.060 0.000 1.236 39 N CA -0.069 52.788 53.050 -0.321 0.000 0.982 39 N CB 0.276 38.491 38.487 -0.453 0.000 1.194 39 N HN 0.442 nan 8.380 nan 0.000 0.582 40 A N -0.343 122.379 122.820 -0.164 0.000 1.958 40 A HA -0.210 4.110 4.320 0.000 0.000 0.221 40 A C 1.063 178.706 177.584 0.098 0.000 1.178 40 A CA 1.873 53.963 52.037 0.087 0.000 0.642 40 A CB -0.805 18.211 19.000 0.027 0.000 0.816 40 A HN 0.749 nan 8.150 nan 0.000 0.453 41 D N -0.997 119.408 120.400 0.009 0.000 2.319 41 D HA 0.262 4.902 4.640 0.000 0.000 0.230 41 D C 1.267 177.564 176.300 -0.005 0.000 1.094 41 D CA 0.917 54.918 54.000 0.003 0.000 0.856 41 D CB -0.318 40.475 40.800 -0.011 0.000 0.915 41 D HN 0.625 nan 8.370 nan 0.000 0.517 42 G N 1.419 110.228 108.800 0.015 0.000 2.203 42 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 42 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 42 G C 0.538 175.463 174.900 0.042 0.000 1.012 42 G CA 0.660 45.769 45.100 0.014 0.000 0.749 42 G HN 0.435 nan 8.290 nan 0.000 0.512 43 V N -2.658 117.276 119.914 0.033 0.000 2.407 43 V HA 0.658 4.778 4.120 0.000 0.000 0.278 43 V C 0.621 176.758 176.094 0.071 0.000 1.037 43 V CA -1.370 60.951 62.300 0.035 0.000 0.900 43 V CB 1.402 33.229 31.823 0.007 0.000 0.983 43 V HN 0.220 nan 8.190 nan 0.000 0.459 44 K N 4.557 125.009 120.400 0.086 0.000 2.054 44 K HA 0.149 4.469 4.320 0.000 0.000 0.242 44 K C -0.270 176.382 176.600 0.086 0.000 1.157 44 K CA 0.069 56.431 56.287 0.125 0.000 1.079 44 K CB -0.362 32.178 32.500 0.067 0.000 1.331 44 K HN 0.991 nan 8.250 nan 0.000 0.317 45 D N -0.466 119.990 120.400 0.094 0.000 2.507 45 D HA 0.161 4.801 4.640 0.000 0.000 0.280 45 D C 1.222 177.581 176.300 0.098 0.000 1.219 45 D CA -0.764 53.277 54.000 0.068 0.000 1.085 45 D CB 0.254 41.082 40.800 0.046 0.000 1.134 45 D HN 0.132 nan 8.370 nan 0.000 0.583 46 G N -1.835 107.005 108.800 0.067 0.000 3.020 46 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 46 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 46 G C 1.286 176.202 174.900 0.027 0.000 1.144 46 G CA -0.246 44.887 45.100 0.055 0.000 0.760 46 G HN 0.177 nan 8.290 nan 0.000 0.548 47 R N -0.214 120.321 120.500 0.058 0.000 2.234 47 R HA -0.165 4.175 4.340 0.000 0.000 0.262 47 R C -0.219 175.764 176.300 -0.528 0.000 1.150 47 R CA 1.277 57.327 56.100 -0.083 0.000 0.981 47 R CB -0.455 30.105 30.300 0.432 0.000 0.899 47 R HN 0.387 nan 8.270 nan 0.000 0.458 48 F N -1.519 118.436 119.950 0.009 0.000 2.569 48 F HA 0.493 5.020 4.527 0.000 0.000 0.312 48 F C -0.351 175.462 175.800 0.022 0.000 1.109 48 F CA -0.984 56.977 58.000 -0.065 0.000 0.919 48 F CB 1.619 40.533 39.000 -0.143 0.000 1.211 48 F HN -0.258 nan 8.300 nan 0.000 0.446 49 I N 3.386 124.035 120.570 0.132 0.000 2.465 49 I HA 0.515 4.685 4.170 0.000 0.000 0.291 49 I C -1.080 175.131 176.117 0.156 0.000 1.014 49 I CA -1.030 60.353 61.300 0.138 0.000 1.093 49 I CB 2.057 40.104 38.000 0.078 0.000 1.267 49 I HN 0.196 nan 8.210 nan 0.000 0.431 50 V N 4.200 124.216 119.914 0.170 0.000 2.472 50 V HA 0.578 4.698 4.120 0.000 0.000 0.290 50 V C 0.140 176.325 176.094 0.152 0.000 1.037 50 V CA -0.445 61.953 62.300 0.163 0.000 0.908 50 V CB 1.677 33.603 31.823 0.171 0.000 0.985 50 V HN 0.856 nan 8.190 nan 0.000 0.454 51 T N 2.778 117.408 114.554 0.127 0.000 2.893 51 T HA 0.637 4.987 4.350 0.000 0.000 0.291 51 T C -3.034 171.708 174.700 0.069 0.000 1.028 51 T CA -2.304 59.860 62.100 0.105 0.000 0.995 51 T CB 2.385 71.293 68.868 0.067 0.000 1.051 51 T HN 0.470 nan 8.240 nan 0.000 0.470 52 P HA 0.259 nan 4.420 nan 0.000 0.276 52 P C -1.883 175.585 177.300 0.280 0.000 1.230 52 P CA -1.677 61.498 63.100 0.127 0.000 0.776 52 P CB 0.839 32.562 31.700 0.038 0.000 0.888 53 P HA -0.048 nan 4.420 nan 0.000 0.220 53 P C 0.198 177.625 177.300 0.212 0.000 1.148 53 P CA 1.181 64.401 63.100 0.201 0.000 0.803 53 P CB 0.358 32.141 31.700 0.139 0.000 0.782 54 L N -0.483 120.890 121.223 0.250 0.000 2.588 54 L HA 0.548 4.888 4.340 0.000 0.000 0.263 54 L C -1.417 175.632 176.870 0.299 0.000 0.935 54 L CA -1.025 53.925 54.840 0.185 0.000 0.891 54 L CB 1.448 43.570 42.059 0.105 0.000 1.318 54 L HN -0.048 nan 8.230 nan 0.000 0.409 55 F N 2.959 122.950 119.950 0.067 0.000 2.773 55 F HA 0.969 5.496 4.527 -0.000 0.000 0.314 55 F C -1.237 174.605 175.800 0.069 0.000 1.160 55 F CA -0.548 57.488 58.000 0.060 0.000 0.920 55 F CB 0.894 39.926 39.000 0.054 0.000 1.323 55 F HN 0.646 nan 8.300 nan 0.000 0.457 56 A N 1.874 124.832 122.820 0.229 0.000 2.355 56 A HA 0.851 5.171 4.320 0.000 0.000 0.324 56 A C -1.153 176.566 177.584 0.224 0.000 1.117 56 A CA -0.885 51.222 52.037 0.117 0.000 0.785 56 A CB 1.321 20.375 19.000 0.090 0.000 1.254 56 A HN 0.820 nan 8.150 nan 0.000 0.453 57 M N 2.665 122.365 119.600 0.167 0.000 2.006 57 M HA 0.242 4.722 4.480 0.000 0.000 0.314 57 M C -0.785 175.611 176.300 0.160 0.000 0.926 57 M CA -0.048 55.371 55.300 0.199 0.000 0.906 57 M CB 1.378 34.104 32.600 0.210 0.000 1.422 57 M HN 0.584 nan 8.290 nan 0.000 0.397 58 K N 2.636 123.105 120.400 0.116 0.000 2.338 58 K HA 0.499 4.819 4.320 0.000 0.000 0.290 58 K C 0.842 177.492 176.600 0.083 0.000 1.069 58 K CA -0.006 56.327 56.287 0.077 0.000 0.941 58 K CB 0.432 32.964 32.500 0.054 0.000 1.023 58 K HN 0.865 nan 8.250 nan 0.000 0.477 59 G N 3.187 112.042 108.800 0.092 0.000 2.641 59 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 59 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 59 G C -0.763 174.198 174.900 0.101 0.000 1.315 59 G CA -0.679 44.475 45.100 0.091 0.000 0.907 59 G HN 0.634 nan 8.290 nan 0.000 0.572 60 K N 0.922 121.369 120.400 0.077 0.000 2.430 60 K HA 0.246 4.566 4.320 0.000 0.000 0.280 60 K C 0.418 177.057 176.600 0.066 0.000 1.063 60 K CA 0.619 56.945 56.287 0.066 0.000 1.071 60 K CB 0.287 32.816 32.500 0.048 0.000 0.899 60 K HN 0.398 nan 8.250 nan 0.000 0.473 61 K N 1.758 122.202 120.400 0.073 0.000 2.367 61 K HA 0.355 4.675 4.320 0.000 0.000 0.272 61 K C -0.905 175.735 176.600 0.066 0.000 1.046 61 K CA -0.767 55.564 56.287 0.074 0.000 0.895 61 K CB 1.699 34.262 32.500 0.106 0.000 1.512 61 K HN 0.353 nan 8.250 nan 0.000 0.433 62 E N 1.791 122.028 120.200 0.061 0.000 2.850 62 E HA 0.201 4.551 4.350 0.000 0.000 0.368 62 E C -1.424 175.199 176.600 0.039 0.000 1.116 62 E CA -0.058 56.372 56.400 0.050 0.000 0.787 62 E CB -0.004 29.715 29.700 0.031 0.000 1.561 62 E HN 0.629 nan 8.360 nan 0.000 0.381 63 N N -0.257 118.478 118.700 0.058 0.000 2.418 63 N HA 0.495 5.235 4.740 0.000 0.000 0.283 63 N C -0.447 175.056 175.510 -0.012 0.000 1.267 63 N CA -0.263 52.782 53.050 -0.009 0.000 0.975 63 N CB 0.682 39.110 38.487 -0.098 0.000 1.167 63 N HN -0.005 nan 8.380 nan 0.000 0.581 64 T N 0.398 114.909 114.554 -0.071 0.000 2.829 64 T HA 0.442 4.792 4.350 0.000 0.000 0.280 64 T C -0.486 174.189 174.700 -0.042 0.000 0.999 64 T CA -0.622 61.456 62.100 -0.037 0.000 0.983 64 T CB 0.623 69.469 68.868 -0.036 0.000 0.968 64 T HN 0.150 nan 8.240 nan 0.000 0.446 65 L N 2.937 124.172 121.223 0.020 0.000 2.309 65 L HA 0.602 4.942 4.340 0.000 0.000 0.282 65 L C 0.121 177.020 176.870 0.049 0.000 1.036 65 L CA -0.873 53.999 54.840 0.054 0.000 0.806 65 L CB 1.329 43.448 42.059 0.100 0.000 1.220 65 L HN 0.435 nan 8.230 nan 0.000 0.429 66 R N 3.088 123.627 120.500 0.064 0.000 2.320 66 R HA 0.460 4.800 4.340 0.000 0.000 0.319 66 R C -1.055 175.326 176.300 0.135 0.000 0.969 66 R CA -0.455 55.693 56.100 0.081 0.000 0.857 66 R CB 1.152 31.487 30.300 0.058 0.000 1.160 66 R HN 0.368 nan 8.270 nan 0.000 0.491 67 I N 4.079 124.761 120.570 0.188 0.000 2.416 67 I HA 0.162 4.332 4.170 0.000 0.000 0.288 67 I C -0.205 176.141 176.117 0.382 0.000 1.051 67 I CA 0.215 61.686 61.300 0.286 0.000 1.375 67 I CB 0.532 38.743 38.000 0.352 0.000 1.407 67 I HN 0.353 nan 8.210 nan 0.000 0.516 68 L N 5.220 126.603 121.223 0.266 0.000 2.313 68 L HA 0.400 4.740 4.340 0.000 0.000 0.283 68 L C -0.193 176.659 176.870 -0.030 0.000 1.013 68 L CA -0.989 53.961 54.840 0.185 0.000 0.816 68 L CB 1.540 43.657 42.059 0.097 0.000 1.236 68 L HN 0.485 nan 8.230 nan 0.000 0.419 69 D N 2.191 122.541 120.400 -0.084 0.000 2.417 69 D HA 0.231 4.871 4.640 0.000 0.000 0.250 69 D C 0.341 176.401 176.300 -0.400 0.000 1.166 69 D CA 0.257 53.959 54.000 -0.496 0.000 0.881 69 D CB 1.881 42.607 40.800 -0.123 0.000 1.164 69 D HN 0.671 nan 8.370 nan 0.000 0.467 70 A N 3.042 125.501 122.820 -0.602 0.000 2.390 70 A HA 0.080 4.400 4.320 0.000 0.000 0.225 70 A C 1.053 178.455 177.584 -0.303 0.000 1.232 70 A CA -0.119 51.716 52.037 -0.337 0.000 0.964 70 A CB 0.244 19.087 19.000 -0.261 0.000 1.064 70 A HN 0.498 nan 8.150 nan 0.000 0.525 71 T N 1.493 115.788 114.554 -0.433 0.000 3.176 71 T HA 0.143 4.493 4.350 0.000 0.000 0.301 71 T C -0.198 174.382 174.700 -0.199 0.000 1.115 71 T CA -0.425 61.501 62.100 -0.290 0.000 1.027 71 T CB -1.437 67.230 68.868 -0.335 0.000 1.063 71 T HN 0.408 nan 8.240 nan 0.000 0.669 72 N N 5.049 123.675 118.700 -0.122 0.000 2.349 72 N HA -0.076 4.664 4.740 0.000 0.000 0.296 72 N C 0.211 175.696 175.510 -0.043 0.000 1.304 72 N CA -0.312 52.698 53.050 -0.066 0.000 1.051 72 N CB -0.202 38.258 38.487 -0.044 0.000 1.466 72 N HN 0.631 nan 8.380 nan 0.000 0.487 73 N N 1.344 120.029 118.700 -0.025 0.000 2.701 73 N HA -0.235 4.505 4.740 0.000 0.000 0.252 73 N C -0.105 175.399 175.510 -0.009 0.000 1.002 73 N CA 0.816 53.875 53.050 0.015 0.000 0.758 73 N CB -0.435 38.077 38.487 0.042 0.000 0.937 73 N HN 0.653 nan 8.380 nan 0.000 0.538 74 Q N -0.853 118.916 119.800 -0.052 0.000 2.280 74 Q HA 0.250 4.590 4.340 0.000 0.000 0.201 74 Q C 0.195 176.174 176.000 -0.034 0.000 0.890 74 Q CA 0.231 56.011 55.803 -0.039 0.000 0.947 74 Q CB 0.715 29.423 28.738 -0.050 0.000 1.081 74 Q HN 0.483 nan 8.270 nan 0.000 0.502 75 L N 0.643 121.836 121.223 -0.050 0.000 2.313 75 L HA 0.480 4.820 4.340 0.000 0.000 0.268 75 L C -2.209 174.699 176.870 0.065 0.000 1.010 75 L CA -2.499 52.326 54.840 -0.025 0.000 0.814 75 L CB 1.296 43.238 42.059 -0.195 0.000 1.304 75 L HN -0.163 nan 8.230 nan 0.000 0.441 76 P HA -0.000 nan 4.420 nan 0.000 0.263 76 P C -0.416 176.977 177.300 0.155 0.000 1.195 76 P CA 0.034 63.200 63.100 0.110 0.000 0.762 76 P CB 0.428 32.196 31.700 0.112 0.000 0.799 77 Q N 1.848 121.713 119.800 0.108 0.000 2.319 77 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 77 Q C 0.577 176.601 176.000 0.040 0.000 0.896 77 Q CA 0.585 56.446 55.803 0.098 0.000 0.942 77 Q CB 0.278 29.062 28.738 0.076 0.000 1.083 77 Q HN 0.593 nan 8.270 nan 0.000 0.510 78 D N -0.016 120.401 120.400 0.027 0.000 2.368 78 D HA 0.032 4.672 4.640 0.000 0.000 0.218 78 D C 0.416 176.689 176.300 -0.046 0.000 1.112 78 D CA -0.093 53.901 54.000 -0.011 0.000 0.834 78 D CB 0.430 41.227 40.800 -0.006 0.000 0.953 78 D HN 0.178 nan 8.370 nan 0.000 0.505 79 R N -1.528 118.952 120.500 -0.034 0.000 2.829 79 R HA 0.277 4.617 4.340 0.000 0.000 0.284 79 R C -1.447 174.858 176.300 0.009 0.000 1.006 79 R CA -0.831 55.219 56.100 -0.083 0.000 0.844 79 R CB 0.456 30.719 30.300 -0.061 0.000 1.309 79 R HN -0.169 nan 8.270 nan 0.000 0.494 80 E N 0.883 121.084 120.200 0.002 0.000 2.373 80 E HA 0.301 4.651 4.350 0.000 0.000 0.263 80 E C -0.722 176.126 176.600 0.415 0.000 1.073 80 E CA -0.241 56.279 56.400 0.199 0.000 0.894 80 E CB 1.404 31.236 29.700 0.220 0.000 1.008 80 E HN 0.390 nan 8.360 nan 0.000 0.420 81 S N 1.671 117.661 115.700 0.484 0.000 2.482 81 S HA 0.312 4.782 4.470 0.000 0.000 0.303 81 S C -0.954 173.922 174.600 0.459 0.000 1.091 81 S CA -0.765 57.749 58.200 0.524 0.000 1.057 81 S CB 0.981 64.533 63.200 0.587 0.000 1.031 81 S HN 0.345 nan 8.310 nan 0.000 0.485 82 L N 3.911 125.247 121.223 0.188 0.000 2.305 82 L HA 0.701 5.041 4.340 0.000 0.000 0.281 82 L C -1.595 175.199 176.870 -0.127 0.000 1.085 82 L CA 0.362 55.034 54.840 -0.280 0.000 0.813 82 L CB -0.331 41.314 42.059 -0.690 0.000 1.157 82 L HN 0.487 nan 8.230 nan 0.000 0.436 83 F N 3.195 122.742 119.950 -0.672 0.000 2.620 83 F HA 0.587 5.114 4.527 0.000 0.000 0.320 83 F C -1.157 174.160 175.800 -0.804 0.000 1.069 83 F CA -0.636 57.064 58.000 -0.500 0.000 0.953 83 F CB 1.542 40.298 39.000 -0.408 0.000 1.322 83 F HN 0.398 nan 8.300 nan 0.000 0.479 84 W N 2.680 123.947 121.300 -0.055 0.000 2.619 84 W HA 0.658 5.318 4.660 -0.000 0.000 0.327 84 W C -0.552 175.865 176.519 -0.170 0.000 1.027 84 W CA -0.544 56.715 57.345 -0.142 0.000 1.233 84 W CB 1.726 31.107 29.460 -0.132 0.000 1.370 84 W HN 0.188 nan 8.180 nan 0.000 0.453 85 M N 4.062 123.638 119.600 -0.041 0.000 2.157 85 M HA 0.371 4.851 4.480 0.000 0.000 0.354 85 M C -1.067 175.068 176.300 -0.275 0.000 1.170 85 M CA -0.151 55.051 55.300 -0.163 0.000 1.060 85 M CB 0.623 33.133 32.600 -0.151 0.000 1.615 85 M HN 0.435 nan 8.290 nan 0.000 0.460 86 N N 3.319 121.644 118.700 -0.625 0.000 2.372 86 N HA 0.524 5.264 4.740 0.000 0.000 0.285 86 N C -1.627 173.396 175.510 -0.811 0.000 1.008 86 N CA -0.557 51.965 53.050 -0.880 0.000 0.880 86 N CB 2.322 39.823 38.487 -1.643 0.000 1.239 86 N HN 0.320 nan 8.380 nan 0.000 0.484 87 V N 1.864 121.525 119.914 -0.421 0.000 2.376 87 V HA 0.344 4.464 4.120 0.000 0.000 0.287 87 V C -0.159 175.866 176.094 -0.114 0.000 1.015 87 V CA -0.817 61.362 62.300 -0.203 0.000 0.834 87 V CB 1.067 32.829 31.823 -0.101 0.000 1.001 87 V HN 0.599 nan 8.190 nan 0.000 0.428 88 K N 4.182 124.596 120.400 0.023 0.000 2.159 88 K HA 0.820 5.140 4.320 0.000 0.000 0.266 88 K C -0.416 176.207 176.600 0.037 0.000 0.975 88 K CA -0.473 55.876 56.287 0.104 0.000 0.865 88 K CB 1.792 34.488 32.500 0.326 0.000 1.087 88 K HN 0.706 nan 8.250 nan 0.000 0.446 89 A N 6.397 129.216 122.820 -0.000 0.000 2.273 89 A HA 0.413 4.733 4.320 0.000 0.000 0.320 89 A C -0.422 177.234 177.584 0.121 0.000 1.358 89 A CA -0.893 51.131 52.037 -0.022 0.000 0.910 89 A CB 0.018 18.879 19.000 -0.233 0.000 1.159 89 A HN 0.780 nan 8.150 nan 0.000 0.526 90 I N 5.183 125.837 120.570 0.141 0.000 2.312 90 I HA 0.284 4.454 4.170 0.000 0.000 0.291 90 I C -2.029 174.184 176.117 0.160 0.000 1.031 90 I CA -1.956 59.423 61.300 0.132 0.000 1.293 90 I CB 1.714 39.750 38.000 0.060 0.000 1.403 90 I HN 0.457 nan 8.210 nan 0.000 0.484 91 P HA 0.176 nan 4.420 nan 0.000 0.284 91 P C -0.406 176.851 177.300 -0.072 0.000 1.253 91 P CA -0.321 62.745 63.100 -0.056 0.000 0.800 91 P CB 1.281 32.974 31.700 -0.013 0.000 0.961 92 S N 2.450 118.073 115.700 -0.129 0.000 2.589 92 S HA 0.209 4.679 4.470 0.000 0.000 0.265 92 S C 0.608 175.172 174.600 -0.061 0.000 1.342 92 S CA -0.415 57.737 58.200 -0.079 0.000 1.005 92 S CB 0.098 63.246 63.200 -0.087 0.000 0.909 92 S HN 0.536 nan 8.310 nan 0.000 0.555 93 M N 2.327 121.904 119.600 -0.040 0.000 2.249 93 M HA 0.150 4.630 4.480 0.000 0.000 0.351 93 M C -0.649 175.632 176.300 -0.032 0.000 1.180 93 M CA -0.364 54.918 55.300 -0.030 0.000 1.127 93 M CB 0.764 33.352 32.600 -0.020 0.000 1.546 93 M HN 0.507 nan 8.290 nan 0.000 0.461 94 D N 3.763 124.146 120.400 -0.028 0.000 2.422 94 D HA 0.134 4.774 4.640 0.000 0.000 0.227 94 D C 0.362 176.651 176.300 -0.018 0.000 1.190 94 D CA 0.040 54.025 54.000 -0.025 0.000 0.905 94 D CB 0.653 41.439 40.800 -0.023 0.000 1.034 94 D HN 0.484 nan 8.370 nan 0.000 0.507 95 K N 0.881 121.270 120.400 -0.018 0.000 2.520 95 K HA -0.132 4.188 4.320 0.000 0.000 0.197 95 K C 1.865 178.459 176.600 -0.011 0.000 1.044 95 K CA 0.998 57.277 56.287 -0.013 0.000 0.938 95 K CB 0.028 32.520 32.500 -0.013 0.000 0.767 95 K HN 0.383 nan 8.250 nan 0.000 0.481 96 S N 0.184 115.877 115.700 -0.012 0.000 2.404 96 S HA 0.003 4.473 4.470 0.000 0.000 0.223 96 S C 1.079 175.674 174.600 -0.008 0.000 1.040 96 S CA 0.213 58.407 58.200 -0.009 0.000 0.957 96 S CB 0.075 63.269 63.200 -0.010 0.000 0.826 96 S HN 0.030 nan 8.310 nan 0.000 0.491 97 K N 1.937 122.331 120.400 -0.009 0.000 3.165 97 K HA 0.263 4.583 4.320 0.000 0.000 0.270 97 K C 0.761 177.358 176.600 -0.006 0.000 1.111 97 K CA -0.223 56.060 56.287 -0.007 0.000 1.216 97 K CB -0.087 32.409 32.500 -0.007 0.000 1.229 97 K HN 0.331 nan 8.250 nan 0.000 0.435 98 L N 0.965 122.184 121.223 -0.006 0.000 2.023 98 L HA -0.114 4.226 4.340 0.000 0.000 0.205 98 L C 1.954 178.821 176.870 -0.005 0.000 1.073 98 L CA 2.026 56.863 54.840 -0.006 0.000 0.745 98 L CB -0.734 41.321 42.059 -0.006 0.000 0.900 98 L HN 0.326 nan 8.230 nan 0.000 0.435 99 T N -3.117 111.434 114.554 -0.004 0.000 3.252 99 T HA 0.095 4.445 4.350 0.000 0.000 0.250 99 T C 0.505 175.203 174.700 -0.003 0.000 1.123 99 T CA -0.187 61.911 62.100 -0.004 0.000 1.006 99 T CB -0.191 68.675 68.868 -0.003 0.000 0.992 99 T HN 0.289 nan 8.240 nan 0.000 0.547 100 E N 1.386 121.584 120.200 -0.003 0.000 2.212 100 E HA 0.399 4.749 4.350 0.000 0.000 0.270 100 E C -0.680 175.919 176.600 -0.003 0.000 0.956 100 E CA -1.102 55.296 56.400 -0.003 0.000 0.825 100 E CB 0.705 30.403 29.700 -0.003 0.000 1.167 100 E HN 0.098 nan 8.360 nan 0.000 0.400 101 N N 1.544 120.243 118.700 -0.002 0.000 2.444 101 N HA 0.186 4.926 4.740 0.000 0.000 0.271 101 N C -0.615 174.895 175.510 -0.001 0.000 1.069 101 N CA 0.014 53.064 53.050 -0.002 0.000 0.965 101 N CB 1.271 39.757 38.487 -0.001 0.000 1.092 101 N HN 0.522 nan 8.380 nan 0.000 0.476 102 T N -1.105 113.449 114.554 -0.001 0.000 2.865 102 T HA 0.691 5.041 4.350 0.000 0.000 0.294 102 T C -1.171 173.530 174.700 0.001 0.000 1.119 102 T CA -0.847 61.253 62.100 -0.000 0.000 1.007 102 T CB 1.374 70.242 68.868 -0.001 0.000 1.225 102 T HN 0.185 nan 8.240 nan 0.000 0.515 103 L N 1.212 122.437 121.223 0.003 0.000 2.518 103 L HA 0.503 4.843 4.340 0.000 0.000 0.262 103 L C -0.657 176.218 176.870 0.009 0.000 0.982 103 L CA -0.212 54.631 54.840 0.006 0.000 0.873 103 L CB 1.704 43.767 42.059 0.006 0.000 1.198 103 L HN 0.882 nan 8.230 nan 0.000 0.427 104 Q N 3.828 123.634 119.800 0.010 0.000 2.278 104 Q HA 0.554 4.894 4.340 0.000 0.000 0.257 104 Q C -0.995 175.020 176.000 0.024 0.000 0.928 104 Q CA -0.497 55.316 55.803 0.016 0.000 0.932 104 Q CB 1.420 30.165 28.738 0.011 0.000 1.221 104 Q HN 0.684 nan 8.270 nan 0.000 0.434 105 L N 1.426 122.669 121.223 0.034 0.000 2.416 105 L HA 0.720 5.060 4.340 0.000 0.000 0.262 105 L C -0.309 176.596 176.870 0.059 0.000 1.093 105 L CA -0.763 54.101 54.840 0.040 0.000 0.801 105 L CB 1.360 43.441 42.059 0.037 0.000 1.191 105 L HN 0.644 nan 8.230 nan 0.000 0.459 106 A N 2.426 125.279 122.820 0.056 0.000 2.569 106 A HA 0.564 4.884 4.320 0.000 0.000 0.282 106 A C -0.904 176.710 177.584 0.050 0.000 1.165 106 A CA -0.467 51.612 52.037 0.070 0.000 0.747 106 A CB 0.520 19.561 19.000 0.069 0.000 1.215 106 A HN 0.388 nan 8.150 nan 0.000 0.431 107 I N 1.967 122.555 120.570 0.030 0.000 2.634 107 I HA 0.336 4.506 4.170 0.000 0.000 0.284 107 I C 0.104 176.217 176.117 -0.007 0.000 1.124 107 I CA 0.202 61.501 61.300 -0.001 0.000 1.417 107 I CB 0.655 38.634 38.000 -0.035 0.000 1.396 107 I HN 0.504 nan 8.210 nan 0.000 0.571 108 I N 4.155 124.720 120.570 -0.009 0.000 2.571 108 I HA 0.267 4.437 4.170 0.000 0.000 0.289 108 I C -0.632 175.454 176.117 -0.052 0.000 1.115 108 I CA -0.408 60.879 61.300 -0.022 0.000 1.045 108 I CB 1.897 39.913 38.000 0.026 0.000 1.238 108 I HN 0.383 nan 8.210 nan 0.000 0.424 109 S N 5.261 120.913 115.700 -0.080 0.000 2.480 109 S HA 0.523 4.993 4.470 0.000 0.000 0.286 109 S C -0.282 174.260 174.600 -0.098 0.000 1.180 109 S CA -0.641 57.517 58.200 -0.070 0.000 1.075 109 S CB 1.219 64.382 63.200 -0.062 0.000 0.996 109 S HN 0.590 nan 8.310 nan 0.000 0.487 110 R N 3.644 124.112 120.500 -0.054 0.000 2.371 110 R HA 0.565 4.905 4.340 0.000 0.000 0.312 110 R C -0.759 175.596 176.300 0.092 0.000 0.980 110 R CA -0.534 55.553 56.100 -0.022 0.000 0.867 110 R CB 0.230 30.505 30.300 -0.041 0.000 1.163 110 R HN 0.806 nan 8.270 nan 0.000 0.492 111 I N 0.517 121.125 120.570 0.062 0.000 2.603 111 I HA 0.506 4.676 4.170 0.000 0.000 0.300 111 I C -0.635 175.415 176.117 -0.112 0.000 1.017 111 I CA -1.284 60.032 61.300 0.027 0.000 1.098 111 I CB 2.198 40.172 38.000 -0.043 0.000 1.279 111 I HN 0.460 nan 8.210 nan 0.000 0.437 112 K N 4.150 124.340 120.400 -0.350 0.000 2.355 112 K HA 0.399 4.720 4.320 0.000 0.000 0.270 112 K C -0.890 175.269 176.600 -0.735 0.000 1.003 112 K CA -0.486 55.244 56.287 -0.927 0.000 0.957 112 K CB 1.014 32.827 32.500 -1.145 0.000 0.939 112 K HN 0.493 nan 8.250 nan 0.000 0.482 113 L N 2.846 123.544 121.223 -0.874 0.000 2.404 113 L HA 0.340 4.680 4.340 0.000 0.000 0.272 113 L C -1.845 174.614 176.870 -0.685 0.000 0.980 113 L CA -0.525 53.948 54.840 -0.612 0.000 0.836 113 L CB 0.854 42.610 42.059 -0.506 0.000 1.238 113 L HN 0.430 nan 8.230 nan 0.000 0.408 114 Y N 4.177 124.318 120.300 -0.264 0.000 2.342 114 Y HA 0.407 4.957 4.550 -0.000 0.000 0.334 114 Y C -0.780 175.058 175.900 -0.104 0.000 1.067 114 Y CA -0.242 57.750 58.100 -0.180 0.000 1.128 114 Y CB 1.428 39.823 38.460 -0.108 0.000 1.200 114 Y HN 0.569 nan 8.280 nan 0.000 0.464 115 Y N 4.279 124.564 120.300 -0.024 0.000 2.383 115 Y HA 0.419 4.969 4.550 0.000 0.000 0.344 115 Y C -0.156 175.786 175.900 0.070 0.000 0.986 115 Y CA -0.997 57.092 58.100 -0.019 0.000 1.175 115 Y CB 0.486 38.892 38.460 -0.090 0.000 1.152 115 Y HN 0.581 nan 8.280 nan 0.000 0.511 116 R N 8.524 128.806 120.500 -0.363 0.000 2.287 116 R HA 0.402 4.742 4.340 0.000 0.000 0.316 116 R C -2.807 173.261 176.300 -0.388 0.000 1.050 116 R CA -2.208 53.720 56.100 -0.286 0.000 0.983 116 R CB 0.624 30.844 30.300 -0.134 0.000 1.140 116 R HN 0.463 nan 8.270 nan 0.000 0.528 117 P HA -0.113 nan 4.420 nan 0.000 0.257 117 P C 0.180 177.397 177.300 -0.138 0.000 1.162 117 P CA 0.455 63.442 63.100 -0.189 0.000 0.762 117 P CB 0.913 32.579 31.700 -0.057 0.000 0.753 118 A N 4.823 127.579 122.820 -0.107 0.000 2.054 118 A HA -0.231 4.089 4.320 0.000 0.000 0.223 118 A C 0.745 178.308 177.584 -0.036 0.000 1.169 118 A CA 1.629 53.629 52.037 -0.062 0.000 0.655 118 A CB -0.606 18.374 19.000 -0.034 0.000 0.812 118 A HN 0.519 nan 8.150 nan 0.000 0.462 119 K N -0.359 120.022 120.400 -0.030 0.000 2.425 119 K HA 0.686 5.006 4.320 0.000 0.000 0.259 119 K C -1.438 175.148 176.600 -0.024 0.000 0.978 119 K CA -0.063 56.214 56.287 -0.016 0.000 0.883 119 K CB 1.420 33.917 32.500 -0.006 0.000 1.110 119 K HN 0.248 nan 8.250 nan 0.000 0.436 120 L N 1.614 122.829 121.223 -0.013 0.000 2.445 120 L HA 0.461 4.801 4.340 0.000 0.000 0.262 120 L C 0.593 177.482 176.870 0.032 0.000 0.974 120 L CA -0.641 54.192 54.840 -0.013 0.000 0.822 120 L CB 1.996 44.022 42.059 -0.055 0.000 1.339 120 L HN 0.705 nan 8.230 nan 0.000 0.409 121 A N 2.645 125.485 122.820 0.034 0.000 1.861 121 A HA 0.071 4.391 4.320 0.000 0.000 0.214 121 A C 0.710 178.337 177.584 0.072 0.000 1.322 121 A CA 0.478 52.541 52.037 0.043 0.000 0.601 121 A CB -0.458 18.560 19.000 0.030 0.000 0.966 121 A HN 0.586 nan 8.150 nan 0.000 0.471 122 L N 2.624 123.902 121.223 0.091 0.000 2.737 122 L HA 0.065 4.405 4.340 0.000 0.000 0.275 122 L C -1.990 174.957 176.870 0.128 0.000 1.179 122 L CA -0.869 54.030 54.840 0.100 0.000 0.970 122 L CB 0.074 42.203 42.059 0.117 0.000 1.268 122 L HN 0.277 nan 8.230 nan 0.000 0.485 123 P HA 0.090 nan 4.420 nan 0.000 0.271 123 P C -2.179 174.989 177.300 -0.219 0.000 1.216 123 P CA -1.389 61.700 63.100 -0.018 0.000 0.771 123 P CB 0.528 32.215 31.700 -0.020 0.000 0.864 124 P HA -0.262 nan 4.420 nan 0.000 0.218 124 P C 0.976 178.010 177.300 -0.443 0.000 1.154 124 P CA 1.871 64.472 63.100 -0.831 0.000 0.872 124 P CB -0.211 31.160 31.700 -0.548 0.000 0.790 125 D N -0.567 119.694 120.400 -0.231 0.000 2.350 125 D HA -0.178 4.462 4.640 0.000 0.000 0.216 125 D C 1.512 177.741 176.300 -0.119 0.000 0.968 125 D CA 0.691 54.608 54.000 -0.137 0.000 0.894 125 D CB -0.956 39.806 40.800 -0.064 0.000 0.909 125 D HN 0.334 nan 8.370 nan 0.000 0.520 126 Q N -0.355 119.361 119.800 -0.140 0.000 2.341 126 Q HA 0.471 4.811 4.340 0.000 0.000 0.325 126 Q C 0.235 176.176 176.000 -0.098 0.000 0.920 126 Q CA -0.295 55.455 55.803 -0.089 0.000 1.065 126 Q CB 0.378 29.082 28.738 -0.056 0.000 1.218 126 Q HN 0.268 nan 8.270 nan 0.000 0.434 127 A N -0.618 122.117 122.820 -0.141 0.000 2.026 127 A HA 0.357 4.677 4.320 0.000 0.000 0.198 127 A C 1.758 179.319 177.584 -0.037 0.000 1.390 127 A CA 0.658 52.628 52.037 -0.111 0.000 0.915 127 A CB -0.054 18.811 19.000 -0.225 0.000 0.974 127 A HN 0.419 nan 8.150 nan 0.000 0.477 128 A N 1.003 123.812 122.820 -0.020 0.000 2.259 128 A HA -0.011 4.309 4.320 0.000 0.000 0.212 128 A C 1.546 179.231 177.584 0.169 0.000 1.178 128 A CA 1.465 53.552 52.037 0.084 0.000 0.734 128 A CB -0.669 18.384 19.000 0.089 0.000 0.774 128 A HN 0.782 nan 8.150 nan 0.000 0.481 129 E N -1.060 119.197 120.200 0.095 0.000 2.372 129 E HA 0.050 4.400 4.350 0.000 0.000 0.201 129 E C 1.025 177.686 176.600 0.102 0.000 0.938 129 E CA -0.127 56.344 56.400 0.119 0.000 0.944 129 E CB -0.116 29.618 29.700 0.057 0.000 0.937 129 E HN 0.234 nan 8.360 nan 0.000 0.495 130 K N 1.099 121.528 120.400 0.048 0.000 2.555 130 K HA 0.044 4.364 4.320 0.000 0.000 0.193 130 K C 0.394 176.984 176.600 -0.016 0.000 1.032 130 K CA 0.017 56.315 56.287 0.018 0.000 1.004 130 K CB -0.195 32.305 32.500 -0.000 0.000 0.804 130 K HN 0.189 nan 8.250 nan 0.000 0.496 131 L N 2.525 123.741 121.223 -0.012 0.000 2.515 131 L HA 0.041 4.381 4.340 0.000 0.000 0.281 131 L C 0.139 176.889 176.870 -0.199 0.000 1.131 131 L CA 0.347 55.079 54.840 -0.180 0.000 0.905 131 L CB -0.187 41.702 42.059 -0.283 0.000 1.246 131 L HN -0.011 nan 8.230 nan 0.000 0.463 132 R N 3.359 123.700 120.500 -0.265 0.000 2.608 132 R HA 0.658 4.998 4.340 0.000 0.000 0.255 132 R C -0.897 175.127 176.300 -0.460 0.000 1.086 132 R CA -0.585 55.440 56.100 -0.125 0.000 1.125 132 R CB 0.993 31.271 30.300 -0.036 0.000 1.193 132 R HN 0.422 nan 8.270 nan 0.000 0.553 133 F N -0.824 119.102 119.950 -0.039 0.000 2.790 133 F HA 0.576 5.103 4.527 0.000 0.000 0.337 133 F C -0.270 175.516 175.800 -0.023 0.000 1.163 133 F CA -0.881 57.095 58.000 -0.040 0.000 0.997 133 F CB 1.262 40.241 39.000 -0.035 0.000 1.437 133 F HN 0.213 nan 8.300 nan 0.000 0.512 134 R N 1.292 121.918 120.500 0.210 0.000 3.008 134 R HA 0.335 4.675 4.340 0.000 0.000 0.284 134 R C -1.651 174.707 176.300 0.097 0.000 1.187 134 R CA -0.636 55.528 56.100 0.106 0.000 1.139 134 R CB 1.199 31.529 30.300 0.049 0.000 1.273 134 R HN 0.920 nan 8.270 nan 0.000 0.410 135 R N 1.647 122.192 120.500 0.075 0.000 2.719 135 R HA 0.829 5.169 4.340 0.000 0.000 0.233 135 R C -0.681 175.640 176.300 0.035 0.000 1.257 135 R CA -0.911 55.222 56.100 0.055 0.000 1.109 135 R CB 1.492 31.815 30.300 0.039 0.000 1.447 135 R HN 0.412 nan 8.270 nan 0.000 0.537 136 S N -2.325 113.392 115.700 0.028 0.000 2.656 136 S HA 0.350 4.820 4.470 0.000 0.000 0.265 136 S C -0.819 173.791 174.600 0.017 0.000 1.110 136 S CA -0.270 57.942 58.200 0.020 0.000 0.821 136 S CB 1.230 64.441 63.200 0.019 0.000 1.099 136 S HN 0.739 nan 8.310 nan 0.000 0.471 137 A N 0.620 123.448 122.820 0.013 0.000 2.281 137 A HA 0.287 4.607 4.320 0.000 0.000 0.231 137 A C 0.721 178.313 177.584 0.012 0.000 1.317 137 A CA 1.299 53.342 52.037 0.011 0.000 0.959 137 A CB -1.367 17.638 19.000 0.009 0.000 0.900 137 A HN 0.763 nan 8.150 nan 0.000 0.497 138 N N -3.344 115.365 118.700 0.016 0.000 2.584 138 N HA 0.031 4.771 4.740 0.000 0.000 0.318 138 N C 0.025 175.547 175.510 0.021 0.000 0.669 138 N CA 0.338 53.398 53.050 0.017 0.000 1.248 138 N CB 0.163 38.658 38.487 0.014 0.000 1.659 138 N HN -0.022 nan 8.380 nan 0.000 1.460 139 S N 0.091 115.805 115.700 0.023 0.000 2.585 139 S HA 0.534 5.004 4.470 0.000 0.000 0.277 139 S C -0.581 174.044 174.600 0.042 0.000 1.241 139 S CA -0.675 57.542 58.200 0.029 0.000 1.041 139 S CB 1.038 64.252 63.200 0.023 0.000 0.987 139 S HN 0.345 nan 8.310 nan 0.000 0.512 140 L N 3.019 124.275 121.223 0.055 0.000 2.511 140 L HA 0.262 4.602 4.340 0.000 0.000 0.252 140 L C -0.672 176.253 176.870 0.093 0.000 1.542 140 L CA -0.359 54.537 54.840 0.095 0.000 0.822 140 L CB 0.286 42.409 42.059 0.106 0.000 1.050 140 L HN 0.621 nan 8.230 nan 0.000 0.516 141 T N 3.205 117.791 114.554 0.052 0.000 2.765 141 T HA 0.168 4.518 4.350 0.000 0.000 0.284 141 T C 0.623 175.280 174.700 -0.070 0.000 0.946 141 T CA -0.109 61.991 62.100 -0.001 0.000 1.185 141 T CB 0.094 68.956 68.868 -0.010 0.000 0.887 141 T HN 0.239 nan 8.240 nan 0.000 0.532 142 L N 3.643 124.785 121.223 -0.136 0.000 2.464 142 L HA 0.477 4.817 4.340 0.000 0.000 0.264 142 L C 0.551 177.246 176.870 -0.290 0.000 1.199 142 L CA -0.063 54.568 54.840 -0.348 0.000 0.818 142 L CB 0.516 42.400 42.059 -0.291 0.000 1.102 142 L HN 0.707 nan 8.230 nan 0.000 0.473 143 I N 2.330 122.675 120.570 -0.376 0.000 2.588 143 I HA 0.183 4.353 4.170 0.000 0.000 0.278 143 I C -0.904 175.078 176.117 -0.225 0.000 1.144 143 I CA -0.397 60.760 61.300 -0.239 0.000 1.074 143 I CB 1.163 39.058 38.000 -0.175 0.000 1.235 143 I HN 0.576 nan 8.210 nan 0.000 0.472 144 N N 9.686 128.274 118.700 -0.186 0.000 2.420 144 N HA 0.430 5.170 4.740 0.000 0.000 0.249 144 N C -2.025 173.419 175.510 -0.109 0.000 1.033 144 N CA -2.304 50.657 53.050 -0.149 0.000 0.944 144 N CB 1.322 39.720 38.487 -0.147 0.000 1.113 144 N HN 0.361 nan 8.380 nan 0.000 0.502 145 P HA 0.035 nan 4.420 nan 0.000 0.251 145 P C 0.148 177.430 177.300 -0.031 0.000 1.223 145 P CA 0.245 63.313 63.100 -0.054 0.000 0.796 145 P CB 0.058 31.733 31.700 -0.042 0.000 1.068 146 T N -1.999 112.548 114.554 -0.012 0.000 2.788 146 T HA 0.286 4.636 4.350 0.000 0.000 0.280 146 T C -1.761 172.947 174.700 0.014 0.000 0.984 146 T CA -1.693 60.439 62.100 0.052 0.000 0.972 146 T CB 0.762 69.713 68.868 0.139 0.000 1.039 146 T HN -0.118 nan 8.240 nan 0.000 0.530 147 P HA 0.187 nan 4.420 nan 0.000 0.257 147 P C -0.807 176.272 177.300 -0.369 0.000 1.281 147 P CA -0.041 62.928 63.100 -0.217 0.000 0.826 147 P CB -0.180 31.335 31.700 -0.309 0.000 1.237 148 Y N -1.047 119.186 120.300 -0.111 0.000 2.496 148 Y HA 0.398 4.948 4.550 0.000 0.000 0.331 148 Y C 0.553 176.341 175.900 -0.187 0.000 1.140 148 Y CA -1.345 56.673 58.100 -0.136 0.000 1.166 148 Y CB 0.310 38.679 38.460 -0.151 0.000 1.249 148 Y HN -0.234 nan 8.280 nan 0.000 0.479 149 Y N 2.218 122.417 120.300 -0.168 0.000 2.486 149 Y HA 0.268 4.818 4.550 0.000 0.000 0.348 149 Y C -0.231 175.583 175.900 -0.144 0.000 1.000 149 Y CA -0.137 57.864 58.100 -0.165 0.000 1.253 149 Y CB 0.180 38.512 38.460 -0.212 0.000 1.140 149 Y HN 0.283 nan 8.280 nan 0.000 0.526 150 L N 4.546 125.785 121.223 0.026 0.000 2.313 150 L HA 0.238 4.578 4.340 0.000 0.000 0.282 150 L C 0.335 177.255 176.870 0.084 0.000 1.092 150 L CA -0.185 54.669 54.840 0.023 0.000 0.831 150 L CB 0.500 42.542 42.059 -0.028 0.000 1.159 150 L HN 0.544 nan 8.230 nan 0.000 0.442 151 T N 3.099 117.711 114.554 0.097 0.000 3.477 151 T HA 0.203 4.553 4.350 0.000 0.000 0.347 151 T C 0.327 175.095 174.700 0.113 0.000 1.567 151 T CA -0.318 61.859 62.100 0.129 0.000 1.169 151 T CB 0.130 69.082 68.868 0.140 0.000 1.196 151 T HN 0.202 nan 8.240 nan 0.000 0.768 152 V N 3.411 123.384 119.914 0.098 0.000 2.585 152 V HA 0.384 4.504 4.120 0.000 0.000 0.296 152 V C 0.845 177.019 176.094 0.134 0.000 1.035 152 V CA 0.248 62.618 62.300 0.117 0.000 1.084 152 V CB 1.038 32.884 31.823 0.038 0.000 0.953 152 V HN 0.777 nan 8.190 nan 0.000 0.483 153 T N 2.863 117.518 114.554 0.168 0.000 2.843 153 T HA 0.413 4.763 4.350 0.000 0.000 0.302 153 T C -0.108 174.678 174.700 0.143 0.000 1.232 153 T CA -0.313 61.867 62.100 0.134 0.000 1.009 153 T CB 1.428 70.360 68.868 0.106 0.000 1.254 153 T HN 0.867 nan 8.240 nan 0.000 0.504 154 E N 0.056 120.320 120.200 0.106 0.000 2.722 154 E HA -0.191 4.159 4.350 0.000 0.000 0.265 154 E C -0.583 176.089 176.600 0.119 0.000 1.081 154 E CA 0.225 56.679 56.400 0.090 0.000 0.781 154 E CB -1.146 28.595 29.700 0.069 0.000 1.372 154 E HN 0.462 nan 8.360 nan 0.000 0.423 155 L N 2.117 123.427 121.223 0.144 0.000 2.385 155 L HA 0.149 4.489 4.340 0.000 0.000 0.281 155 L C -0.103 176.828 176.870 0.102 0.000 1.106 155 L CA 0.186 55.129 54.840 0.171 0.000 0.856 155 L CB 0.331 42.495 42.059 0.175 0.000 1.186 155 L HN -0.002 nan 8.230 nan 0.000 0.453 156 N N 4.311 123.057 118.700 0.077 0.000 2.319 156 N HA 0.414 5.154 4.740 0.000 0.000 0.305 156 N C -0.212 175.300 175.510 0.004 0.000 1.103 156 N CA -0.281 52.790 53.050 0.035 0.000 0.815 156 N CB 1.963 40.464 38.487 0.023 0.000 1.288 156 N HN 0.601 nan 8.380 nan 0.000 0.493 157 A N 0.538 123.355 122.820 -0.004 0.000 2.503 157 A HA 0.443 4.763 4.320 0.000 0.000 0.263 157 A C 1.443 179.008 177.584 -0.030 0.000 1.360 157 A CA 0.527 52.548 52.037 -0.028 0.000 0.969 157 A CB -1.187 17.806 19.000 -0.011 0.000 1.000 157 A HN 0.983 nan 8.150 nan 0.000 0.530 158 G N -0.342 108.443 108.800 -0.025 0.000 5.229 158 G HA2 -0.455 3.505 3.960 0.000 0.000 0.250 158 G HA3 -0.455 3.505 3.960 0.000 0.000 0.250 158 G C 1.427 176.320 174.900 -0.012 0.000 1.380 158 G CA 1.244 46.331 45.100 -0.022 0.000 0.933 158 G HN 0.646 nan 8.290 nan 0.000 0.731 159 T N 2.149 116.697 114.554 -0.011 0.000 2.472 159 T HA 0.109 4.459 4.350 0.000 0.000 0.249 159 T C 1.375 176.074 174.700 -0.000 0.000 1.205 159 T CA 1.654 63.751 62.100 -0.006 0.000 1.268 159 T CB -0.174 68.691 68.868 -0.005 0.000 0.872 159 T HN 0.644 nan 8.240 nan 0.000 0.393 160 R N 0.966 121.467 120.500 0.002 0.000 2.679 160 R HA 0.424 4.764 4.340 0.000 0.000 0.269 160 R C -0.026 176.281 176.300 0.012 0.000 1.076 160 R CA -0.112 55.992 56.100 0.008 0.000 1.160 160 R CB 0.234 30.540 30.300 0.009 0.000 1.054 160 R HN 0.206 nan 8.270 nan 0.000 0.507 161 V N 3.348 123.273 119.914 0.017 0.000 3.709 161 V HA 0.539 4.659 4.120 0.000 0.000 0.276 161 V C 0.028 176.141 176.094 0.032 0.000 0.967 161 V CA -0.265 62.051 62.300 0.026 0.000 0.944 161 V CB 0.611 32.450 31.823 0.026 0.000 1.243 161 V HN 0.696 nan 8.190 nan 0.000 0.413 162 L N -0.644 120.605 121.223 0.042 0.000 2.828 162 L HA 0.475 4.815 4.340 0.000 0.000 0.264 162 L C -1.468 175.433 176.870 0.051 0.000 1.106 162 L CA -0.869 53.999 54.840 0.047 0.000 0.955 162 L CB 1.781 43.874 42.059 0.057 0.000 1.558 162 L HN 0.502 nan 8.230 nan 0.000 0.386 163 E N 1.280 121.511 120.200 0.051 0.000 2.229 163 E HA 0.219 4.569 4.350 0.000 0.000 0.283 163 E C -0.487 176.150 176.600 0.062 0.000 1.030 163 E CA -0.195 56.236 56.400 0.051 0.000 0.836 163 E CB 0.498 30.224 29.700 0.043 0.000 1.068 163 E HN 0.268 nan 8.360 nan 0.000 0.401 164 N N 1.760 120.500 118.700 0.066 0.000 2.237 164 N HA 0.187 4.927 4.740 0.000 0.000 0.222 164 N C -0.757 174.799 175.510 0.076 0.000 1.311 164 N CA 0.828 53.925 53.050 0.078 0.000 0.880 164 N CB 0.494 39.029 38.487 0.079 0.000 1.106 164 N HN 0.519 nan 8.380 nan 0.000 0.435 165 A N -0.030 122.840 122.820 0.082 0.000 2.594 165 A HA 0.533 4.853 4.320 0.000 0.000 0.295 165 A C -1.612 176.032 177.584 0.099 0.000 1.071 165 A CA -0.575 51.508 52.037 0.076 0.000 0.685 165 A CB 1.279 20.305 19.000 0.044 0.000 1.285 165 A HN 0.430 nan 8.150 nan 0.000 0.405 166 L N 2.171 123.468 121.223 0.122 0.000 2.384 166 L HA 0.584 4.924 4.340 0.000 0.000 0.261 166 L C -1.136 175.825 176.870 0.151 0.000 1.024 166 L CA -0.342 54.609 54.840 0.185 0.000 0.899 166 L CB 1.088 43.306 42.059 0.264 0.000 1.243 166 L HN 0.405 nan 8.230 nan 0.000 0.449 167 V N 7.291 127.245 119.914 0.067 0.000 2.372 167 V HA 0.363 4.483 4.120 0.000 0.000 0.261 167 V C -1.760 174.262 176.094 -0.121 0.000 1.055 167 V CA -1.358 60.924 62.300 -0.029 0.000 0.930 167 V CB 0.416 32.177 31.823 -0.103 0.000 1.031 167 V HN 0.632 nan 8.190 nan 0.000 0.479 168 P HA 0.122 nan 4.420 nan 0.000 0.268 168 P C -2.698 174.306 177.300 -0.494 0.000 1.208 168 P CA -1.301 61.436 63.100 -0.605 0.000 0.777 168 P CB -0.124 31.398 31.700 -0.297 0.000 0.875 169 P HA 0.027 nan 4.420 nan 0.000 0.264 169 P C 0.571 177.753 177.300 -0.197 0.000 1.183 169 P CA 0.711 63.620 63.100 -0.319 0.000 0.763 169 P CB -0.210 31.318 31.700 -0.287 0.000 0.807 170 M N -0.064 119.456 119.600 -0.134 0.000 2.253 170 M HA -0.219 4.261 4.480 0.000 0.000 0.199 170 M C 0.518 176.761 176.300 -0.095 0.000 0.342 170 M CA 1.023 56.266 55.300 -0.095 0.000 0.417 170 M CB -2.354 30.202 32.600 -0.073 0.000 1.338 170 M HN 0.591 nan 8.290 nan 0.000 0.920 171 G N -0.183 108.547 108.800 -0.116 0.000 2.727 171 G HA2 0.769 4.729 3.960 0.000 0.000 0.289 171 G HA3 0.769 4.729 3.960 0.000 0.000 0.289 171 G C -1.085 173.753 174.900 -0.103 0.000 1.418 171 G CA -0.794 44.247 45.100 -0.097 0.000 0.818 171 G HN 0.354 nan 8.290 nan 0.000 0.486 172 E N -0.953 119.199 120.200 -0.080 0.000 2.396 172 E HA 0.775 5.125 4.350 0.000 0.000 0.251 172 E C -1.197 175.366 176.600 -0.062 0.000 0.949 172 E CA -1.017 55.332 56.400 -0.085 0.000 0.834 172 E CB 2.105 31.764 29.700 -0.069 0.000 1.309 172 E HN 0.292 nan 8.360 nan 0.000 0.405 173 S N 0.728 116.393 115.700 -0.058 0.000 2.550 173 S HA 0.162 4.632 4.470 0.000 0.000 0.274 173 S C -0.739 173.848 174.600 -0.022 0.000 1.110 173 S CA -0.836 57.348 58.200 -0.026 0.000 1.013 173 S CB 1.218 64.408 63.200 -0.018 0.000 1.152 173 S HN 0.616 nan 8.310 nan 0.000 0.450 174 T N 0.019 114.571 114.554 -0.004 0.000 2.882 174 T HA 0.793 5.143 4.350 0.000 0.000 0.287 174 T C -0.104 174.608 174.700 0.020 0.000 1.014 174 T CA -0.558 61.546 62.100 0.007 0.000 1.049 174 T CB 0.776 69.650 68.868 0.010 0.000 1.001 174 T HN 0.400 nan 8.240 nan 0.000 0.525 175 V N 1.452 121.385 119.914 0.030 0.000 2.932 175 V HA 0.436 4.556 4.120 0.000 0.000 0.307 175 V C -0.539 175.577 176.094 0.038 0.000 1.147 175 V CA -1.445 60.878 62.300 0.038 0.000 0.951 175 V CB 2.233 34.088 31.823 0.054 0.000 1.031 175 V HN 0.878 nan 8.190 nan 0.000 0.426 176 K N 2.492 122.911 120.400 0.032 0.000 2.414 176 K HA 0.425 4.745 4.320 0.000 0.000 0.272 176 K C -0.644 175.974 176.600 0.031 0.000 0.993 176 K CA 0.010 56.314 56.287 0.028 0.000 0.964 176 K CB 0.241 32.754 32.500 0.023 0.000 0.925 176 K HN 0.445 nan 8.250 nan 0.000 0.487 177 L N 4.807 126.046 121.223 0.027 0.000 2.417 177 L HA 0.320 4.660 4.340 0.000 0.000 0.259 177 L C -2.313 174.568 176.870 0.018 0.000 1.023 177 L CA -1.995 52.860 54.840 0.025 0.000 0.901 177 L CB 1.417 43.492 42.059 0.027 0.000 1.227 177 L HN 0.505 nan 8.230 nan 0.000 0.454 178 P HA 0.154 nan 4.420 nan 0.000 0.230 178 P C 0.676 177.982 177.300 0.009 0.000 1.791 178 P CA 0.160 63.268 63.100 0.013 0.000 1.020 178 P CB 0.565 32.273 31.700 0.013 0.000 1.977 179 S N 1.189 116.894 115.700 0.008 0.000 3.459 179 S HA -0.261 4.209 4.470 0.000 0.000 0.513 179 S C 0.478 175.079 174.600 0.003 0.000 1.143 179 S CA 2.243 60.447 58.200 0.006 0.000 3.303 179 S CB -2.123 61.080 63.200 0.005 0.000 2.115 179 S HN 0.530 nan 8.310 nan 0.000 0.487 180 D N 2.354 122.756 120.400 0.003 0.000 2.449 180 D HA 0.454 5.094 4.640 0.000 0.000 0.278 180 D C 0.488 176.788 176.300 -0.001 0.000 1.417 180 D CA 0.907 54.908 54.000 0.001 0.000 1.192 180 D CB -0.238 40.563 40.800 0.003 0.000 1.129 180 D HN 0.574 nan 8.370 nan 0.000 0.539 181 A N 0.679 123.496 122.820 -0.005 0.000 1.791 181 A HA 0.626 4.946 4.320 0.000 0.000 0.177 181 A C 1.714 179.287 177.584 -0.017 0.000 1.851 181 A CA 0.860 52.890 52.037 -0.011 0.000 1.130 181 A CB -0.003 18.992 19.000 -0.009 0.000 0.958 181 A HN 0.610 nan 8.150 nan 0.000 0.637 182 G N -0.884 107.907 108.800 -0.014 0.000 5.426 182 G HA2 -0.200 3.760 3.960 0.000 0.000 0.297 182 G HA3 -0.200 3.760 3.960 0.000 0.000 0.297 182 G C 1.058 175.944 174.900 -0.023 0.000 1.422 182 G CA 2.100 47.191 45.100 -0.016 0.000 0.938 182 G HN 2.203 nan 8.290 nan 0.000 0.754 183 S N -1.108 114.570 115.700 -0.036 0.000 3.227 183 S HA -0.009 4.461 4.470 0.000 0.000 0.128 183 S C -0.007 174.549 174.600 -0.074 0.000 0.784 183 S CA 1.156 59.325 58.200 -0.051 0.000 1.586 183 S CB -0.971 62.208 63.200 -0.035 0.000 1.028 183 S HN 1.232 nan 8.310 nan 0.000 0.649 184 N N 3.249 121.913 118.700 -0.059 0.000 2.605 184 N HA 0.223 4.963 4.740 0.000 0.000 0.282 184 N C -0.400 175.059 175.510 -0.085 0.000 1.206 184 N CA 0.031 53.044 53.050 -0.062 0.000 1.074 184 N CB -0.274 38.189 38.487 -0.040 0.000 1.434 184 N HN 0.341 nan 8.380 nan 0.000 0.506 185 I N 2.003 122.489 120.570 -0.141 0.000 2.496 185 I HA 0.122 4.292 4.170 0.000 0.000 0.285 185 I C 0.208 176.280 176.117 -0.074 0.000 1.080 185 I CA 0.036 61.222 61.300 -0.190 0.000 1.404 185 I CB 0.441 38.136 38.000 -0.507 0.000 1.403 185 I HN 0.324 nan 8.210 nan 0.000 0.539 186 T N 7.468 122.018 114.554 -0.006 0.000 2.985 186 T HA 0.517 4.867 4.350 0.000 0.000 0.315 186 T C -0.665 174.103 174.700 0.113 0.000 1.001 186 T CA -0.587 61.523 62.100 0.017 0.000 1.016 186 T CB 0.697 69.558 68.868 -0.012 0.000 0.993 186 T HN 0.450 nan 8.240 nan 0.000 0.454 187 Y N 0.542 120.855 120.300 0.021 0.000 2.634 187 Y HA 0.880 5.430 4.550 0.000 0.000 0.340 187 Y C -0.867 175.067 175.900 0.058 0.000 1.058 187 Y CA -1.661 56.478 58.100 0.064 0.000 1.081 187 Y CB 1.669 40.215 38.460 0.144 0.000 1.295 187 Y HN 0.414 nan 8.280 nan 0.000 0.487 188 R N 0.618 121.197 120.500 0.132 0.000 2.698 188 R HA 0.633 4.973 4.340 0.000 0.000 0.275 188 R C -1.256 175.153 176.300 0.182 0.000 1.001 188 R CA -0.820 55.300 56.100 0.033 0.000 0.896 188 R CB 2.397 32.705 30.300 0.012 0.000 1.218 188 R HN 0.974 nan 8.270 nan 0.000 0.462 189 T N -1.282 113.354 114.554 0.137 0.000 2.942 189 T HA 0.612 4.962 4.350 0.000 0.000 0.289 189 T C 0.135 174.882 174.700 0.078 0.000 1.044 189 T CA -0.819 61.364 62.100 0.139 0.000 1.023 189 T CB 1.144 70.099 68.868 0.145 0.000 1.123 189 T HN 0.355 nan 8.240 nan 0.000 0.512 190 I N 3.294 123.907 120.570 0.072 0.000 2.315 190 I HA 0.295 4.465 4.170 0.000 0.000 0.291 190 I C 0.367 176.496 176.117 0.021 0.000 1.006 190 I CA -0.889 60.443 61.300 0.054 0.000 1.265 190 I CB 0.875 38.917 38.000 0.069 0.000 1.387 190 I HN 0.807 nan 8.210 nan 0.000 0.475 191 N N 3.839 122.541 118.700 0.005 0.000 2.413 191 N HA 0.090 4.830 4.740 0.000 0.000 0.266 191 N C 0.434 175.860 175.510 -0.140 0.000 1.238 191 N CA -0.488 52.527 53.050 -0.059 0.000 0.972 191 N CB 0.496 38.968 38.487 -0.026 0.000 1.210 191 N HN 0.345 nan 8.380 nan 0.000 0.547 192 D N -1.342 118.862 120.400 -0.327 0.000 2.332 192 D HA -0.195 4.445 4.640 0.000 0.000 0.209 192 D C 0.084 176.004 176.300 -0.634 0.000 0.988 192 D CA 1.547 55.228 54.000 -0.531 0.000 0.912 192 D CB -0.233 40.096 40.800 -0.785 0.000 0.899 192 D HN 0.582 nan 8.370 nan 0.000 0.477 193 Y N -1.339 118.965 120.300 0.006 0.000 2.584 193 Y HA 0.383 4.933 4.550 0.000 0.000 0.254 193 Y C 1.764 177.671 175.900 0.010 0.000 1.177 193 Y CA -0.195 57.908 58.100 0.004 0.000 1.216 193 Y CB 0.417 38.874 38.460 -0.004 0.000 1.172 193 Y HN -0.065 nan 8.280 nan 0.000 0.529 194 G N 0.545 109.391 108.800 0.077 0.000 2.160 194 G HA2 -0.145 3.815 3.960 0.000 0.000 0.251 194 G HA3 -0.145 3.815 3.960 0.000 0.000 0.251 194 G C 0.168 175.114 174.900 0.076 0.000 1.008 194 G CA 0.186 45.328 45.100 0.068 0.000 0.724 194 G HN 0.678 nan 8.290 nan 0.000 0.514 195 A N -0.488 122.387 122.820 0.092 0.000 2.324 195 A HA 0.841 5.161 4.320 0.000 0.000 0.330 195 A C 0.363 177.982 177.584 0.059 0.000 1.165 195 A CA -0.661 51.423 52.037 0.079 0.000 0.813 195 A CB 1.019 20.079 19.000 0.100 0.000 1.197 195 A HN 0.755 nan 8.150 nan 0.000 0.484 196 L N 1.731 122.981 121.223 0.045 0.000 2.456 196 L HA 0.288 4.628 4.340 0.000 0.000 0.272 196 L C 1.325 178.210 176.870 0.024 0.000 1.189 196 L CA 0.221 55.082 54.840 0.035 0.000 0.846 196 L CB 0.934 43.009 42.059 0.027 0.000 1.111 196 L HN 0.917 nan 8.230 nan 0.000 0.475 197 T N 0.660 115.223 114.554 0.015 0.000 2.944 197 T HA 0.541 4.891 4.350 0.000 0.000 0.284 197 T C -2.519 172.162 174.700 -0.031 0.000 1.010 197 T CA -2.071 60.027 62.100 -0.003 0.000 1.025 197 T CB 1.480 70.345 68.868 -0.005 0.000 1.079 197 T HN 0.362 nan 8.240 nan 0.000 0.516 198 P HA 0.093 nan 4.420 nan 0.000 0.267 198 P C -0.129 177.098 177.300 -0.122 0.000 1.200 198 P CA -0.278 62.782 63.100 -0.066 0.000 0.772 198 P CB 0.549 32.216 31.700 -0.055 0.000 0.855 199 K N 1.963 122.292 120.400 -0.118 0.000 2.457 199 K HA 0.163 4.483 4.320 0.000 0.000 0.269 199 K C 0.505 176.959 176.600 -0.244 0.000 0.969 199 K CA 0.650 56.834 56.287 -0.171 0.000 0.921 199 K CB 0.024 32.459 32.500 -0.109 0.000 0.940 199 K HN 0.533 nan 8.250 nan 0.000 0.517 200 M N -0.061 119.325 119.600 -0.358 0.000 2.603 200 M HA 0.152 4.632 4.480 0.000 0.000 0.275 200 M C -1.244 174.924 176.300 -0.219 0.000 1.226 200 M CA -0.601 54.493 55.300 -0.344 0.000 0.870 200 M CB 2.735 34.988 32.600 -0.578 0.000 1.716 200 M HN 0.409 nan 8.290 nan 0.000 0.482 201 T N 1.070 115.587 114.554 -0.062 0.000 2.771 201 T HA 0.477 4.827 4.350 0.000 0.000 0.281 201 T C 0.305 175.054 174.700 0.081 0.000 0.982 201 T CA -0.645 61.453 62.100 -0.004 0.000 0.978 201 T CB 1.213 70.070 68.868 -0.019 0.000 0.930 201 T HN 0.813 nan 8.240 nan 0.000 0.447 202 G N 1.873 110.669 108.800 -0.006 0.000 2.225 202 G HA2 0.326 4.286 3.960 0.000 0.000 0.245 202 G HA3 0.326 4.286 3.960 0.000 0.000 0.245 202 G C -0.205 174.691 174.900 -0.006 0.000 1.249 202 G CA -0.241 44.755 45.100 -0.173 0.000 0.919 202 G HN 0.655 nan 8.290 nan 0.000 0.486 203 V N 5.431 125.475 119.914 0.217 0.000 2.275 203 V HA 0.163 4.283 4.120 0.000 0.000 0.272 203 V C 0.333 176.564 176.094 0.228 0.000 1.028 203 V CA -0.798 61.606 62.300 0.174 0.000 0.810 203 V CB 0.613 32.531 31.823 0.159 0.000 1.043 203 V HN 0.704 nan 8.190 nan 0.000 0.453 204 M N 3.466 123.160 119.600 0.157 0.000 2.245 204 M HA 0.174 4.654 4.480 0.000 0.000 0.312 204 M C 0.777 177.141 176.300 0.108 0.000 1.070 204 M CA 0.604 56.000 55.300 0.159 0.000 1.162 204 M CB -0.070 32.587 32.600 0.094 0.000 1.448 204 M HN 0.787 nan 8.290 nan 0.000 0.446 205 E N 0.000 120.250 120.200 0.084 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.428 56.400 0.047 0.000 0.976 205 E CB 0.000 29.715 29.700 0.024 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440